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/G15.31-61-edccad0c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.31-61-edccad0c/inputs/seq.fa: 1 curr_seq: _ACGCGGCCACGGAACGCAGCACCUCCAUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGCGGCCACGGAACGCAGCACCUCCAUGGC 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 31 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: 160 n_atoms_counter: 160 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((.(((..........))).))))_ nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 10, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 31.000000 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/G15.31-61-edccad0c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.31-61-edccad0c/inputs/seq.fa: 1 curr_seq: _ACGCGGCCACGGAACGCAGCACCUCCAUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGCGGCCACGGAACGCAGCACCUCCAUGGC 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 31 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: 160 n_atoms_counter: 160 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((.(((..........))).))))_ nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 10, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 31.000000 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/G15.31-61-edccad0c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.31-61-edccad0c/inputs/seq.fa: 1 curr_seq: _ACGCGGCCACGGAACGCAGCACCUCCAUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGCGGCCACGGAACGCAGCACCUCCAUGGC 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 31 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: 160 n_atoms_counter: 160 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((.(((..........))).))))_ nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 10, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 31.000000 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/G15.31-61-edccad0c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.31-61-edccad0c/inputs/seq.fa: 1 curr_seq: _ACGCGGCCACGGAACGCAGCACCUCCAUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGCGGCCACGGAACGCAGCACCUCCAUGGC 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 31 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: 160 n_atoms_counter: 160 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((.(((..........))).))))_ nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 10, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 31.000000 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/G15.31-61-edccad0c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.31-61-edccad0c/inputs/seq.fa: 1 curr_seq: _ACGCGGCCACGGAACGCAGCACCUCCAUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGCGGCCACGGAACGCAGCACCUCCAUGGC 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 31 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: 160 n_atoms_counter: 160 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((.(((..........))).))))_ nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 10, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 31.000000 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/G15.31-61-edccad0c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.31-61-edccad0c/inputs/seq.fa: 1 curr_seq: _ACGCGGCCACGGAACGCAGCACCUCCAUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGCGGCCACGGAACGCAGCACCUCCAUGGC 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 31 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: 160 n_atoms_counter: 160 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((.(((..........))).))))_ nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 10, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 31.000000 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/G15.31-61-edccad0c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.31-61-edccad0c/inputs/seq.fa: 1 curr_seq: _ACGCGGCCACGGAACGCAGCACCUCCAUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGCGGCCACGGAACGCAGCACCUCCAUGGC 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 31 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: 160 n_atoms_counter: 160 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((.(((..........))).))))_ nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 10, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 31.000000 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/G15.31-61-edccad0c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.31-61-edccad0c/inputs/seq.fa: 1 curr_seq: _ACGCGGCCACGGAACGCAGCACCUCCAUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGCGGCCACGGAACGCAGCACCUCCAUGGC 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 31 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: 160 n_atoms_counter: 160 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((.(((..........))).))))_ nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 10, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 31.000000 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/G15.31-61-edccad0c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.31-61-edccad0c/inputs/seq.fa: 1 curr_seq: _ACGCGGCCACGGAACGCAGCACCUCCAUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGCGGCCACGGAACGCAGCACCUCCAUGGC 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 31 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: 160 n_atoms_counter: 160 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((.(((..........))).))))_ nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 10, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 31.000000 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/G15.31-61-edccad0c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.31-61-edccad0c/inputs/seq.fa: 1 curr_seq: _ACGCGGCCACGGAACGCAGCACCUCCAUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGCGGCCACGGAACGCAGCACCUCCAUGGC 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 31 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: 160 n_atoms_counter: 160 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((.(((..........))).))))_ nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 10, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 31.000000 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: 126.969408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 126.969408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.622492 (E_RNA) where: Base-Base interactions energy: -2.516 where: short stacking energy: -2.516 Base-Backbone interact. energy: -0.000 local terms energy: -115.106165 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 244.592 (S_DIST_RNA) chem. 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: 126.969408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 126.969408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.622492 (E_RNA) where: Base-Base interactions energy: -2.516 where: short stacking energy: -2.516 Base-Backbone interact. energy: -0.000 local terms energy: -115.106165 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 244.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 126.969408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 126.969408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.622492 (E_RNA) where: Base-Base interactions energy: -2.516 where: short stacking energy: -2.516 Base-Backbone interact. energy: -0.000 local terms energy: -115.106165 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 244.592 (S_DIST_RNA) chem. 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: 126.969408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 126.969408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.622492 (E_RNA) where: Base-Base interactions energy: -2.516 where: short stacking energy: -2.516 Base-Backbone interact. energy: -0.000 local terms energy: -115.106165 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 244.592 (S_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: 126.969408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 126.969408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.622492 (E_RNA) where: Base-Base interactions energy: -2.516 where: short stacking energy: -2.516 Base-Backbone interact. energy: -0.000 local terms energy: -115.106165 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 244.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 126.969408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 126.969408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.622492 (E_RNA) where: Base-Base interactions energy: -2.516 where: short stacking energy: -2.516 Base-Backbone interact. energy: -0.000 local terms energy: -115.106165 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 244.592 (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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 126.969408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 126.969408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.622492 (E_RNA) where: Base-Base interactions energy: -2.516 where: short stacking energy: -2.516 Base-Backbone interact. energy: -0.000 local terms energy: -115.106165 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 244.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 126.969408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 126.969408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.622492 (E_RNA) where: Base-Base interactions energy: -2.516 where: short stacking energy: -2.516 Base-Backbone interact. energy: -0.000 local terms energy: -115.106165 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 244.592 (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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 126.969408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 126.969408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.622492 (E_RNA) where: Base-Base interactions energy: -2.516 where: short stacking energy: -2.516 Base-Backbone interact. energy: -0.000 local terms energy: -115.106165 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 244.592 (S_DIST_RNA) chem. 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: 126.969408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 126.969408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.622492 (E_RNA) where: Base-Base interactions energy: -2.516 where: short stacking energy: -2.516 Base-Backbone interact. energy: -0.000 local terms energy: -115.106165 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 244.592 (S_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: -324.834509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.834509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.937978 (E_RNA) where: Base-Base interactions energy: -222.662 where: short stacking energy: -101.164 Base-Backbone interact. energy: -0.039 local terms energy: -102.236953 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -22.581 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: 2 Temperature: 0.950000 Total energy: -319.542808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.542808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.542808 (E_RNA) where: Base-Base interactions energy: -214.756 where: short stacking energy: -102.756 Base-Backbone interact. energy: -0.060 local terms energy: -104.727084 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -24.800 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: 2 Temperature: 1.000000 Total energy: -237.315248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.315248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.391929 (E_RNA) where: Base-Base interactions energy: -151.808 where: short stacking energy: -73.802 Base-Backbone interact. energy: -0.024 local terms energy: -86.559841 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -15.868 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -243.772565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.772565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.467020 (E_RNA) where: Base-Base interactions energy: -164.143 where: short stacking energy: -80.242 Base-Backbone interact. energy: -0.025 local terms energy: -87.299826 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -16.762 Dist. restrs. and SS energy: 7.694 (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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -172.204164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.204164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.160466 (E_RNA) where: Base-Base interactions energy: -90.386 where: short stacking energy: -61.301 Base-Backbone interact. energy: -0.319 local terms energy: -86.455890 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -11.070 Dist. restrs. and SS energy: 4.956 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -288.385449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.385449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.438702 (E_RNA) where: Base-Base interactions energy: -200.374 where: short stacking energy: -96.142 Base-Backbone interact. energy: -0.144 local terms energy: -87.920224 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -13.438 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -25.146 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -264.191943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.191943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.545889 (E_RNA) where: Base-Base interactions energy: -174.563 where: short stacking energy: -76.452 Base-Backbone interact. energy: -0.167 local terms energy: -89.815459 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -14.900 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -213.232495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.232495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.484875 (E_RNA) where: Base-Base interactions energy: -149.377 where: short stacking energy: -56.264 Base-Backbone interact. energy: -0.528 local terms energy: -63.579973 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -6.834 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -176.742034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.742034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.990256 (E_RNA) where: Base-Base interactions energy: -100.872 where: short stacking energy: -57.896 Base-Backbone interact. energy: -0.316 local terms energy: -76.802130 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -10.653 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -12.100 Dist. restrs. and SS energy: 1.248 (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: 2 Temperature: 1.350000 Total energy: -153.596247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.596247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.925665 (E_RNA) where: Base-Base interactions energy: -101.771 where: short stacking energy: -41.867 Base-Backbone interact. energy: 1.894 local terms energy: -56.048514 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -5.692 tors. eta vs tors. theta energy: -2.184 Dist. restrs. and SS energy: 2.329 (S_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: -347.739586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.739586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.765751 (E_RNA) where: Base-Base interactions energy: -234.311 where: short stacking energy: -106.299 Base-Backbone interact. energy: -0.177 local terms energy: -113.277088 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -27.930 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -347.248975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.248975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.382499 (E_RNA) where: Base-Base interactions energy: -235.749 where: short stacking energy: -111.772 Base-Backbone interact. energy: -0.104 local terms energy: -111.530229 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -30.997 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -247.560385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.560385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.473991 (E_RNA) where: Base-Base interactions energy: -153.150 where: short stacking energy: -79.781 Base-Backbone interact. energy: -0.025 local terms energy: -95.299322 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -14.952 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -312.083615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.083615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.984337 (E_RNA) where: Base-Base interactions energy: -227.647 where: short stacking energy: -108.993 Base-Backbone interact. energy: -0.666 local terms energy: -86.671780 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -29.116 Dist. restrs. and SS energy: 2.901 (S_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: -222.084104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.084104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.289222 (E_RNA) where: Base-Base interactions energy: -138.076 where: short stacking energy: -61.711 Base-Backbone interact. energy: -0.337 local terms energy: -87.876244 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -13.315 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -307.441327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.441327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.552516 (E_RNA) where: Base-Base interactions energy: -198.331 where: short stacking energy: -96.752 Base-Backbone interact. energy: 0.940 local terms energy: -110.162029 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -26.874 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -273.770638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.770638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.923419 (E_RNA) where: Base-Base interactions energy: -181.080 where: short stacking energy: -71.464 Base-Backbone interact. energy: -1.270 local terms energy: -91.573946 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -13.528 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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -262.157124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.157124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.309058 (E_RNA) where: Base-Base interactions energy: -175.297 where: short stacking energy: -83.661 Base-Backbone interact. energy: 0.776 local terms energy: -87.787998 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -20.539 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: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -168.867540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.867540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.406319 (E_RNA) where: Base-Base interactions energy: -104.158 where: short stacking energy: -41.704 Base-Backbone interact. energy: 0.285 local terms energy: -74.532577 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -7.272 Dist. restrs. and SS energy: 9.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -190.996001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.996001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.185982 (E_RNA) where: Base-Base interactions energy: -128.565 where: short stacking energy: -66.336 Base-Backbone interact. energy: 4.504 local terms energy: -71.124863 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -15.337 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -348.576526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.576526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.691126 (E_RNA) where: Base-Base interactions energy: -231.033 where: short stacking energy: -107.328 Base-Backbone interact. energy: -0.308 local terms energy: -117.350213 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -29.510 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -349.925370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.925370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.206302 (E_RNA) where: Base-Base interactions energy: -243.053 where: short stacking energy: -116.056 Base-Backbone interact. energy: -0.023 local terms energy: -107.130462 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -30.289 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -329.725741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.725741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.716729 (E_RNA) where: Base-Base interactions energy: -224.704 where: short stacking energy: -105.320 Base-Backbone interact. energy: -0.016 local terms energy: -107.997017 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -28.149 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -220.113390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.113390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.192692 (E_RNA) where: Base-Base interactions energy: -134.184 where: short stacking energy: -61.108 Base-Backbone interact. energy: -0.127 local terms energy: -86.881918 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -13.474 Dist. restrs. and SS energy: 1.079 (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: 4 Temperature: 1.100000 Total energy: -318.597763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.597763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.913058 (E_RNA) where: Base-Base interactions energy: -214.418 where: short stacking energy: -109.124 Base-Backbone interact. energy: 0.614 local terms energy: -105.108475 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -29.707 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: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -188.265065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.265065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.109711 (E_RNA) where: Base-Base interactions energy: -122.155 where: short stacking energy: -54.316 Base-Backbone interact. energy: 0.575 local terms energy: -73.530368 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -8.182 Dist. restrs. and SS energy: 6.845 (S_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: -285.672344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.672344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.890959 (E_RNA) where: Base-Base interactions energy: -182.453 where: short stacking energy: -84.755 Base-Backbone interact. energy: 0.895 local terms energy: -104.332373 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -25.388 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: 4 Temperature: 1.250000 Total energy: -274.263833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.263833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.263833 (E_RNA) where: Base-Base interactions energy: -179.912 where: short stacking energy: -86.356 Base-Backbone interact. energy: 0.195 local terms energy: -94.547588 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -23.895 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: 4 Temperature: 1.300000 Total energy: -182.833557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.833557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.532141 (E_RNA) where: Base-Base interactions energy: -112.858 where: short stacking energy: -44.013 Base-Backbone interact. energy: 0.379 local terms energy: -75.053845 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -1.946 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -192.996589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.996589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.137146 (E_RNA) where: Base-Base interactions energy: -127.429 where: short stacking energy: -68.092 Base-Backbone interact. energy: -0.343 local terms energy: -70.364459 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -8.491 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -14.469 Dist. restrs. and SS energy: 5.141 (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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -344.268272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.268272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.304167 (E_RNA) where: Base-Base interactions energy: -227.353 where: short stacking energy: -104.182 Base-Backbone interact. energy: -0.533 local terms energy: -116.417548 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -28.669 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: 5 Temperature: 0.950000 Total energy: -348.822948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.822948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.870027 (E_RNA) where: Base-Base interactions energy: -237.961 where: short stacking energy: -105.196 Base-Backbone interact. energy: -0.104 local terms energy: -110.805070 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -28.535 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: 5 Temperature: 1.000000 Total energy: -321.449062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.449062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.484468 (E_RNA) where: Base-Base interactions energy: -220.432 where: short stacking energy: -96.306 Base-Backbone interact. energy: -0.012 local terms energy: -105.040761 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -25.885 Dist. restrs. and SS energy: 4.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -329.839875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.839875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.911136 (E_RNA) where: Base-Base interactions energy: -224.147 where: short stacking energy: -111.816 Base-Backbone interact. energy: -0.108 local terms energy: -105.656019 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -29.158 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -242.745606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.745606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.953884 (E_RNA) where: Base-Base interactions energy: -163.914 where: short stacking energy: -80.285 Base-Backbone interact. energy: -0.554 local terms energy: -80.486126 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -12.997 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -295.702482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.702482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.956818 (E_RNA) where: Base-Base interactions energy: -205.175 where: short stacking energy: -96.696 Base-Backbone interact. energy: -0.203 local terms energy: -90.579456 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -14.316 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -24.618 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -171.612130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.612130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.157576 (E_RNA) where: Base-Base interactions energy: -105.289 where: short stacking energy: -52.452 Base-Backbone interact. energy: -0.332 local terms energy: -73.537169 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -9.134 Dist. restrs. and SS energy: 7.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -273.715679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.715679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.092186 (E_RNA) where: Base-Base interactions energy: -181.818 where: short stacking energy: -88.144 Base-Backbone interact. energy: 0.063 local terms energy: -92.337440 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -20.662 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: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -223.052188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.052188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.012845 (E_RNA) where: Base-Base interactions energy: -142.185 where: short stacking energy: -63.734 Base-Backbone interact. energy: -0.382 local terms energy: -83.445612 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -8.364 tors. eta vs tors. theta energy: -14.282 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -241.161476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.161476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.360129 (E_RNA) where: Base-Base interactions energy: -160.262 where: short stacking energy: -73.773 Base-Backbone interact. energy: 0.157 local terms energy: -81.254401 where: bonds (distance) C4'-P energy: -11.225 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -15.571 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: 6 Temperature: 0.900000 Total energy: -352.380534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.380534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.475289 (E_RNA) where: Base-Base interactions energy: -240.873 where: short stacking energy: -110.143 Base-Backbone interact. energy: -0.122 local terms energy: -111.479492 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -28.375 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -323.343797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.343797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.510965 (E_RNA) where: Base-Base interactions energy: -220.975 where: short stacking energy: -97.898 Base-Backbone interact. energy: -0.318 local terms energy: -102.217344 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -21.888 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: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -345.045623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.045623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.201970 (E_RNA) where: Base-Base interactions energy: -248.988 where: short stacking energy: -108.403 Base-Backbone interact. energy: -0.115 local terms energy: -96.098848 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -26.944 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: 7 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -307.192368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.192368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.205847 (E_RNA) where: Base-Base interactions energy: -214.518 where: short stacking energy: -101.315 Base-Backbone interact. energy: 0.285 local terms energy: -92.972239 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -25.782 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: 6 Temperature: 1.100000 Total energy: -302.329911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.329911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.329911 (E_RNA) where: Base-Base interactions energy: -199.461 where: short stacking energy: -98.060 Base-Backbone interact. energy: -0.111 local terms energy: -102.758176 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -27.567 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: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -210.152003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.152003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.829164 (E_RNA) where: Base-Base interactions energy: -142.598 where: short stacking energy: -59.541 Base-Backbone interact. energy: -0.501 local terms energy: -68.729768 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -8.304 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -323.622002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.622002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.691647 (E_RNA) where: Base-Base interactions energy: -221.670 where: short stacking energy: -98.910 Base-Backbone interact. energy: -0.200 local terms energy: -101.822428 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -28.894 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: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -139.464339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.464339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.736119 (E_RNA) where: Base-Base interactions energy: -89.887 where: short stacking energy: -38.013 Base-Backbone interact. energy: -0.921 local terms energy: -61.928312 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: -1.201 Dist. restrs. and SS energy: 13.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -277.439924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.439924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.671216 (E_RNA) where: Base-Base interactions energy: -180.933 where: short stacking energy: -89.652 Base-Backbone interact. energy: -0.041 local terms energy: -96.697792 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -24.080 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: 6 Temperature: 1.350000 Total energy: -190.600730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.600730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.828783 (E_RNA) where: Base-Base interactions energy: -128.747 where: short stacking energy: -56.177 Base-Backbone interact. energy: -0.036 local terms energy: -67.045092 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -11.412 flat angles P-C4'-P energy: -5.159 tors. eta vs tors. theta energy: -14.858 Dist. restrs. and SS energy: 5.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -354.169923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.169923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.213399 (E_RNA) where: Base-Base interactions energy: -244.485 where: short stacking energy: -110.021 Base-Backbone interact. energy: -0.238 local terms energy: -109.490697 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -25.283 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: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -355.571287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.571287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.908570 (E_RNA) where: Base-Base interactions energy: -248.767 where: short stacking energy: -116.173 Base-Backbone interact. energy: -0.006 local terms energy: -107.135500 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -31.924 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: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -335.021241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.021241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.083219 (E_RNA) where: Base-Base interactions energy: -225.807 where: short stacking energy: -100.519 Base-Backbone interact. energy: -0.573 local terms energy: -108.703329 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -28.968 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: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -318.654292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.654292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.691203 (E_RNA) where: Base-Base interactions energy: -205.459 where: short stacking energy: -101.427 Base-Backbone interact. energy: 0.378 local terms energy: -113.610325 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -29.481 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: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -296.963148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.963148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.194285 (E_RNA) where: Base-Base interactions energy: -191.066 where: short stacking energy: -93.212 Base-Backbone interact. energy: -0.070 local terms energy: -106.057886 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -24.619 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -326.268499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.268499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.715855 (E_RNA) where: Base-Base interactions energy: -211.136 where: short stacking energy: -102.077 Base-Backbone interact. energy: -0.003 local terms energy: -115.576696 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -31.899 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: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -217.575402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.575402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.577943 (E_RNA) where: Base-Base interactions energy: -139.479 where: short stacking energy: -61.888 Base-Backbone interact. energy: 2.391 local terms energy: -81.489953 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -12.846 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -283.700844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.700844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.060255 (E_RNA) where: Base-Base interactions energy: -192.683 where: short stacking energy: -88.172 Base-Backbone interact. energy: -0.106 local terms energy: -91.271466 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -22.020 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -133.722315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.722315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.423140 (E_RNA) where: Base-Base interactions energy: -71.243 where: short stacking energy: -28.443 Base-Backbone interact. energy: -1.242 local terms energy: -68.937419 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -3.943 tors. eta vs tors. theta energy: -4.464 Dist. restrs. and SS energy: 7.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -201.800293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.800293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.924453 (E_RNA) where: Base-Base interactions energy: -132.260 where: short stacking energy: -63.510 Base-Backbone interact. energy: -0.309 local terms energy: -71.355516 where: bonds (distance) C4'-P energy: -11.641 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -13.843 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -15.890 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -361.199643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.199643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.597528 (E_RNA) where: Base-Base interactions energy: -244.230 where: short stacking energy: -117.565 Base-Backbone interact. energy: 0.418 local terms energy: -117.784756 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -350.795196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.795196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.232683 (E_RNA) where: Base-Base interactions energy: -234.111 where: short stacking energy: -110.807 Base-Backbone interact. energy: -0.516 local terms energy: -116.606359 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -333.352674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.352674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.513566 (E_RNA) where: Base-Base interactions energy: -218.952 where: short stacking energy: -102.538 Base-Backbone interact. energy: -0.276 local terms energy: -114.285791 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -24.386 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: 8 Temperature: 1.050000 Total energy: -321.060581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.060581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.348609 (E_RNA) where: Base-Base interactions energy: -213.390 where: short stacking energy: -110.726 Base-Backbone interact. energy: -1.401 local terms energy: -106.557555 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: -34.731 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -329.895897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.895897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.910741 (E_RNA) where: Base-Base interactions energy: -221.493 where: short stacking energy: -100.649 Base-Backbone interact. energy: -0.038 local terms energy: -108.379863 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -33.025 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: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -291.695168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.695168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.767288 (E_RNA) where: Base-Base interactions energy: -191.307 where: short stacking energy: -92.697 Base-Backbone interact. energy: -0.093 local terms energy: -100.367698 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -23.620 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: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -300.170374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.170374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.257642 (E_RNA) where: Base-Base interactions energy: -211.224 where: short stacking energy: -90.995 Base-Backbone interact. energy: -0.550 local terms energy: -88.483582 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -221.822936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.822936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.190602 (E_RNA) where: Base-Base interactions energy: -149.420 where: short stacking energy: -50.909 Base-Backbone interact. energy: -0.693 local terms energy: -73.077503 where: bonds (distance) C4'-P energy: -9.409 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -14.829 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -247.267118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.267118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.118216 (E_RNA) where: Base-Base interactions energy: -162.177 where: short stacking energy: -77.475 Base-Backbone interact. energy: -0.825 local terms energy: -86.116608 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -12.533 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -206.485628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.485628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.322910 (E_RNA) where: Base-Base interactions energy: -141.352 where: short stacking energy: -52.321 Base-Backbone interact. energy: -0.602 local terms energy: -67.369424 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -8.791 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -357.581945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.581945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.675315 (E_RNA) where: Base-Base interactions energy: -247.453 where: short stacking energy: -117.161 Base-Backbone interact. energy: -0.103 local terms energy: -110.118839 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -30.397 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -350.785914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.785914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.822797 (E_RNA) where: Base-Base interactions energy: -246.016 where: short stacking energy: -117.243 Base-Backbone interact. energy: -0.049 local terms energy: -104.757490 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -29.939 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: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -344.915992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.915992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.127758 (E_RNA) where: Base-Base interactions energy: -237.081 where: short stacking energy: -108.908 Base-Backbone interact. energy: -0.249 local terms energy: -107.798498 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -27.297 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -333.557825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.557825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.866054 (E_RNA) where: Base-Base interactions energy: -218.125 where: short stacking energy: -98.369 Base-Backbone interact. energy: -0.058 local terms energy: -115.682243 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -32.434 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -325.577580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.577580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.666348 (E_RNA) where: Base-Base interactions energy: -220.015 where: short stacking energy: -99.926 Base-Backbone interact. energy: -0.009 local terms energy: -105.642293 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -26.463 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -302.682641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.682641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.682641 (E_RNA) where: Base-Base interactions energy: -200.046 where: short stacking energy: -100.992 Base-Backbone interact. energy: -0.032 local terms energy: -102.604570 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -26.175 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: 9 Temperature: 1.200000 Total energy: -286.441691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.441691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.457556 (E_RNA) where: Base-Base interactions energy: -191.338 where: short stacking energy: -83.924 Base-Backbone interact. energy: -0.011 local terms energy: -95.108186 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -21.557 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: 9 Temperature: 1.250000 Total energy: -244.104368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.104368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.283227 (E_RNA) where: Base-Base interactions energy: -154.975 where: short stacking energy: -68.101 Base-Backbone interact. energy: -0.168 local terms energy: -90.139666 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -17.015 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -249.205003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.205003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.414721 (E_RNA) where: Base-Base interactions energy: -170.705 where: short stacking energy: -72.725 Base-Backbone interact. energy: 0.012 local terms energy: -78.721729 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -13.687 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: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -239.829522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.829522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.889477 (E_RNA) where: Base-Base interactions energy: -167.701 where: short stacking energy: -73.573 Base-Backbone interact. energy: 0.542 local terms energy: -72.730655 where: bonds (distance) C4'-P energy: -12.755 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -7.855 tors. eta vs tors. theta energy: -12.494 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: 10 Temperature: 0.900000 Total energy: -355.246533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.246533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.376031 (E_RNA) where: Base-Base interactions energy: -244.669 where: short stacking energy: -115.746 Base-Backbone interact. energy: -0.295 local terms energy: -110.412551 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -29.337 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: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -340.922118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.922118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.986106 (E_RNA) where: Base-Base interactions energy: -235.980 where: short stacking energy: -107.112 Base-Backbone interact. energy: -0.185 local terms energy: -104.820857 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -31.599 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: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -338.895570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.895570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.947756 (E_RNA) where: Base-Base interactions energy: -229.241 where: short stacking energy: -103.864 Base-Backbone interact. energy: -0.180 local terms energy: -109.527110 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -27.098 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -355.322875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.322875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.505557 (E_RNA) where: Base-Base interactions energy: -243.967 where: short stacking energy: -117.807 Base-Backbone interact. energy: -0.019 local terms energy: -111.518891 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -32.636 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -295.230115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.230115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.266044 (E_RNA) where: Base-Base interactions energy: -194.494 where: short stacking energy: -98.087 Base-Backbone interact. energy: -0.030 local terms energy: -100.742273 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -27.260 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -324.717696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.717696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.805796 (E_RNA) where: Base-Base interactions energy: -219.584 where: short stacking energy: -99.717 Base-Backbone interact. energy: -0.276 local terms energy: -104.945853 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -29.924 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -288.325055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.325055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.526185 (E_RNA) where: Base-Base interactions energy: -194.357 where: short stacking energy: -97.299 Base-Backbone interact. energy: -0.090 local terms energy: -94.079141 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -22.774 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: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -243.652665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.652665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.356383 (E_RNA) where: Base-Base interactions energy: -156.757 where: short stacking energy: -80.689 Base-Backbone interact. energy: -0.097 local terms energy: -87.502288 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -17.791 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -261.159827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.159827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.279018 (E_RNA) where: Base-Base interactions energy: -170.778 where: short stacking energy: -79.218 Base-Backbone interact. energy: 1.851 local terms energy: -92.352050 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -17.972 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -263.394703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.394703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.513105 (E_RNA) where: Base-Base interactions energy: -182.064 where: short stacking energy: -84.357 Base-Backbone interact. energy: -0.639 local terms energy: -80.810160 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -17.767 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: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -362.929909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.929909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.089017 (E_RNA) where: Base-Base interactions energy: -244.422 where: short stacking energy: -115.083 Base-Backbone interact. energy: -0.003 local terms energy: -118.663888 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -34.150 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: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -356.648851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.648851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.648851 (E_RNA) where: Base-Base interactions energy: -240.116 where: short stacking energy: -110.047 Base-Backbone interact. energy: -0.050 local terms energy: -116.483736 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -34.413 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: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -331.753416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.753416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.814453 (E_RNA) where: Base-Base interactions energy: -228.743 where: short stacking energy: -117.057 Base-Backbone interact. energy: -0.001 local terms energy: -103.070281 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -29.881 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: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -337.367522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.367522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.459621 (E_RNA) where: Base-Base interactions energy: -232.323 where: short stacking energy: -102.607 Base-Backbone interact. energy: 0.327 local terms energy: -105.463669 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -28.221 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: 11 Temperature: 1.100000 Total energy: -299.370405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.370405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.441851 (E_RNA) where: Base-Base interactions energy: -196.384 where: short stacking energy: -102.733 Base-Backbone interact. energy: -0.014 local terms energy: -103.044323 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -29.241 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: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -314.380091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.380091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.464912 (E_RNA) where: Base-Base interactions energy: -215.294 where: short stacking energy: -96.855 Base-Backbone interact. energy: -0.040 local terms energy: -99.130733 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -26.907 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: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -311.239269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.239269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.594111 (E_RNA) where: Base-Base interactions energy: -218.188 where: short stacking energy: -97.374 Base-Backbone interact. energy: -0.180 local terms energy: -93.226125 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -23.442 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: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -285.339396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.339396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.339396 (E_RNA) where: Base-Base interactions energy: -181.099 where: short stacking energy: -82.192 Base-Backbone interact. energy: -0.340 local terms energy: -103.899783 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -26.471 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: 11 Temperature: 1.300000 Total energy: -226.194402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.194402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.555834 (E_RNA) where: Base-Base interactions energy: -141.135 where: short stacking energy: -72.522 Base-Backbone interact. energy: -0.062 local terms energy: -87.359369 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -18.447 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -266.827993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.827993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.050430 (E_RNA) where: Base-Base interactions energy: -186.227 where: short stacking energy: -79.594 Base-Backbone interact. energy: 6.063 local terms energy: -86.886927 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -23.182 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: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -366.086941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.086941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.101689 (E_RNA) where: Base-Base interactions energy: -245.309 where: short stacking energy: -123.004 Base-Backbone interact. energy: -0.002 local terms energy: -120.790367 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -36.698 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: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -346.975657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.975657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.050551 (E_RNA) where: Base-Base interactions energy: -237.427 where: short stacking energy: -110.414 Base-Backbone interact. energy: -0.029 local terms energy: -109.594826 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -31.443 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: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -353.336385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.336385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.394326 (E_RNA) where: Base-Base interactions energy: -245.087 where: short stacking energy: -109.573 Base-Backbone interact. energy: -0.255 local terms energy: -108.052097 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -28.580 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: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -303.671273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.671273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.687172 (E_RNA) where: Base-Base interactions energy: -205.971 where: short stacking energy: -96.697 Base-Backbone interact. energy: -0.145 local terms energy: -97.570262 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -25.574 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: 12 Temperature: 1.100000 Total energy: -336.884124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.884124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.987626 (E_RNA) where: Base-Base interactions energy: -231.583 where: short stacking energy: -110.997 Base-Backbone interact. energy: 0.050 local terms energy: -105.454751 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -28.203 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: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -313.075535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.075535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.323839 (E_RNA) where: Base-Base interactions energy: -205.171 where: short stacking energy: -91.150 Base-Backbone interact. energy: -0.257 local terms energy: -107.895693 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -32.082 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -306.744218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.744218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.817248 (E_RNA) where: Base-Base interactions energy: -201.168 where: short stacking energy: -89.835 Base-Backbone interact. energy: -0.076 local terms energy: -105.573267 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -26.574 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -300.263473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.263473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.609747 (E_RNA) where: Base-Base interactions energy: -212.077 where: short stacking energy: -100.713 Base-Backbone interact. energy: 0.617 local terms energy: -89.149966 where: bonds (distance) C4'-P energy: -10.001 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -26.505 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -311.117628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.117628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.504628 (E_RNA) where: Base-Base interactions energy: -220.937 where: short stacking energy: -103.451 Base-Backbone interact. energy: -0.001 local terms energy: -90.566495 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -28.028 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -206.014800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.014800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.757211 (E_RNA) where: Base-Base interactions energy: -127.440 where: short stacking energy: -53.766 Base-Backbone interact. energy: 0.127 local terms energy: -81.444366 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -7.394 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -361.483422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.483422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.559546 (E_RNA) where: Base-Base interactions energy: -243.073 where: short stacking energy: -114.814 Base-Backbone interact. energy: -0.005 local terms energy: -118.481980 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -34.351 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: 13 Temperature: 0.950000 Total energy: -352.705714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.705714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.705714 (E_RNA) where: Base-Base interactions energy: -237.131 where: short stacking energy: -113.040 Base-Backbone interact. energy: -0.049 local terms energy: -115.526345 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -32.583 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: 13 Temperature: 1.000000 Total energy: -337.735028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.735028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.794417 (E_RNA) where: Base-Base interactions energy: -231.585 where: short stacking energy: -109.488 Base-Backbone interact. energy: -0.218 local terms energy: -105.991641 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -28.871 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: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -332.928094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.928094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.125745 (E_RNA) where: Base-Base interactions energy: -233.921 where: short stacking energy: -110.292 Base-Backbone interact. energy: -0.015 local terms energy: -99.188940 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -27.706 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: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -332.659946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.659946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.662007 (E_RNA) where: Base-Base interactions energy: -224.030 where: short stacking energy: -105.532 Base-Backbone interact. energy: -0.029 local terms energy: -108.603239 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -26.871 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: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -330.852840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.852840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.891727 (E_RNA) where: Base-Base interactions energy: -221.798 where: short stacking energy: -101.796 Base-Backbone interact. energy: -0.003 local terms energy: -109.090315 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -30.420 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: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -316.267305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.267305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.574603 (E_RNA) where: Base-Base interactions energy: -217.078 where: short stacking energy: -100.375 Base-Backbone interact. energy: -0.167 local terms energy: -99.329344 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -12.534 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -29.222 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -311.593190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.593190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.621291 (E_RNA) where: Base-Base interactions energy: -207.236 where: short stacking energy: -93.591 Base-Backbone interact. energy: -0.050 local terms energy: -104.334539 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -23.930 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: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -270.276428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.276428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.474171 (E_RNA) where: Base-Base interactions energy: -179.104 where: short stacking energy: -81.861 Base-Backbone interact. energy: -0.113 local terms energy: -91.257529 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -16.889 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: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -202.563141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.563141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.193144 (E_RNA) where: Base-Base interactions energy: -137.330 where: short stacking energy: -73.739 Base-Backbone interact. energy: -0.102 local terms energy: -70.760842 where: bonds (distance) C4'-P energy: -11.720 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -11.330 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -15.893 Dist. restrs. and SS energy: 5.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -358.404108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.404108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.654736 (E_RNA) where: Base-Base interactions energy: -238.969 where: short stacking energy: -115.934 Base-Backbone interact. energy: -1.158 local terms energy: -118.527163 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -32.553 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -360.721985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.721985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.903842 (E_RNA) where: Base-Base interactions energy: -243.303 where: short stacking energy: -120.083 Base-Backbone interact. energy: -0.060 local terms energy: -117.541739 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -31.663 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -340.018959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.018959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.044060 (E_RNA) where: Base-Base interactions energy: -230.006 where: short stacking energy: -109.829 Base-Backbone interact. energy: -0.005 local terms energy: -110.033299 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -28.097 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: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -340.161698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.161698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.253318 (E_RNA) where: Base-Base interactions energy: -224.088 where: short stacking energy: -113.956 Base-Backbone interact. energy: -0.000 local terms energy: -116.165306 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -34.176 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: 14 Temperature: 1.100000 Total energy: -302.888733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.888733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.121605 (E_RNA) where: Base-Base interactions energy: -197.404 where: short stacking energy: -100.389 Base-Backbone interact. energy: -0.032 local terms energy: -105.685420 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -25.998 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -311.036577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.036577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.676857 (E_RNA) where: Base-Base interactions energy: -206.466 where: short stacking energy: -92.304 Base-Backbone interact. energy: -0.305 local terms energy: -104.906074 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -26.573 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -283.213294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.213294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.261119 (E_RNA) where: Base-Base interactions energy: -191.652 where: short stacking energy: -89.585 Base-Backbone interact. energy: -0.138 local terms energy: -91.471612 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -22.652 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -278.724974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.724974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.873583 (E_RNA) where: Base-Base interactions energy: -192.889 where: short stacking energy: -89.799 Base-Backbone interact. energy: -0.147 local terms energy: -85.837160 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -19.893 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -272.076110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.076110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.160336 (E_RNA) where: Base-Base interactions energy: -188.981 where: short stacking energy: -89.446 Base-Backbone interact. energy: 1.608 local terms energy: -84.787251 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -15.695 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: 14 Temperature: 1.350000 Total energy: -203.740494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.740494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.712395 (E_RNA) where: Base-Base interactions energy: -133.506 where: short stacking energy: -55.415 Base-Backbone interact. energy: -0.484 local terms energy: -70.722001 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: -14.071 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -353.762182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.762182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.845224 (E_RNA) where: Base-Base interactions energy: -250.948 where: short stacking energy: -112.469 Base-Backbone interact. energy: -0.429 local terms energy: -102.468208 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -29.974 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -351.474037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.474037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.611906 (E_RNA) where: Base-Base interactions energy: -238.909 where: short stacking energy: -116.675 Base-Backbone interact. energy: -0.277 local terms energy: -112.425632 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -33.540 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -335.068514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.068514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.323151 (E_RNA) where: Base-Base interactions energy: -235.758 where: short stacking energy: -107.873 Base-Backbone interact. energy: -0.107 local terms energy: -99.458889 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -25.377 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: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -311.008953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.008953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.183011 (E_RNA) where: Base-Base interactions energy: -214.548 where: short stacking energy: -95.570 Base-Backbone interact. energy: 2.143 local terms energy: -98.777344 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -22.622 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: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -336.159444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.159444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.496066 (E_RNA) where: Base-Base interactions energy: -235.304 where: short stacking energy: -103.264 Base-Backbone interact. energy: -0.247 local terms energy: -100.944818 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -27.120 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: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -289.106533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.106533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.244632 (E_RNA) where: Base-Base interactions energy: -188.382 where: short stacking energy: -83.714 Base-Backbone interact. energy: -0.137 local terms energy: -100.726012 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -26.493 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: 15 Temperature: 1.200000 Total energy: -309.517633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.517633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.607790 (E_RNA) where: Base-Base interactions energy: -213.988 where: short stacking energy: -95.874 Base-Backbone interact. energy: -0.140 local terms energy: -95.479989 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -29.761 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -271.490331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.490331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.798089 (E_RNA) where: Base-Base interactions energy: -183.923 where: short stacking energy: -89.104 Base-Backbone interact. energy: -0.343 local terms energy: -87.532488 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -18.902 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -287.893039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.893039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.994759 (E_RNA) where: Base-Base interactions energy: -193.879 where: short stacking energy: -84.663 Base-Backbone interact. energy: -0.172 local terms energy: -93.942999 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -19.271 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: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -257.144660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.144660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.768691 (E_RNA) where: Base-Base interactions energy: -174.591 where: short stacking energy: -81.772 Base-Backbone interact. energy: -0.099 local terms energy: -83.078789 where: bonds (distance) C4'-P energy: -11.508 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -19.896 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -361.019106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.019106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.159303 (E_RNA) where: Base-Base interactions energy: -246.820 where: short stacking energy: -118.049 Base-Backbone interact. energy: -0.775 local terms energy: -113.564199 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -30.115 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -346.957520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.957520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.110460 (E_RNA) where: Base-Base interactions energy: -236.812 where: short stacking energy: -107.335 Base-Backbone interact. energy: -0.084 local terms energy: -110.214542 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -27.150 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: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -342.273895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.273895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.425695 (E_RNA) where: Base-Base interactions energy: -229.158 where: short stacking energy: -119.330 Base-Backbone interact. energy: -0.101 local terms energy: -113.166967 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -31.484 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: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -340.781847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.781847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.269740 (E_RNA) where: Base-Base interactions energy: -226.086 where: short stacking energy: -111.192 Base-Backbone interact. energy: -0.729 local terms energy: -114.454625 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -29.951 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -325.882483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.882483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.904801 (E_RNA) where: Base-Base interactions energy: -221.228 where: short stacking energy: -96.989 Base-Backbone interact. energy: -0.121 local terms energy: -104.555455 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -15.317 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -27.776 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: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -293.525789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.525789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.558523 (E_RNA) where: Base-Base interactions energy: -192.838 where: short stacking energy: -93.598 Base-Backbone interact. energy: -0.073 local terms energy: -100.647802 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -14.449 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -28.261 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: 16 Temperature: 1.200000 Total energy: -312.969428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.969428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.459538 (E_RNA) where: Base-Base interactions energy: -205.248 where: short stacking energy: -92.643 Base-Backbone interact. energy: -0.098 local terms energy: -108.113157 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -32.110 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: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -294.550691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.550691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.652292 (E_RNA) where: Base-Base interactions energy: -195.718 where: short stacking energy: -96.759 Base-Backbone interact. energy: -0.151 local terms energy: -98.782482 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -26.371 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: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -272.200402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.200402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.347567 (E_RNA) where: Base-Base interactions energy: -182.064 where: short stacking energy: -79.951 Base-Backbone interact. energy: -0.303 local terms energy: -89.980022 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -17.720 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -279.259028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.259028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.400309 (E_RNA) where: Base-Base interactions energy: -192.884 where: short stacking energy: -100.022 Base-Backbone interact. energy: -0.488 local terms energy: -86.028371 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -11.965 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -23.280 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: 17 Temperature: 0.900000 Total energy: -363.939330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.939330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.007277 (E_RNA) where: Base-Base interactions energy: -245.534 where: short stacking energy: -121.791 Base-Backbone interact. energy: -0.003 local terms energy: -118.470560 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -35.798 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: 17 Temperature: 0.950000 Total energy: -346.192819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.192819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.226091 (E_RNA) where: Base-Base interactions energy: -246.980 where: short stacking energy: -114.260 Base-Backbone interact. energy: -0.009 local terms energy: -99.237082 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -26.518 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -342.547495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.547495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.676557 (E_RNA) where: Base-Base interactions energy: -235.039 where: short stacking energy: -111.267 Base-Backbone interact. energy: -0.066 local terms energy: -107.571123 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -29.568 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -338.418695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.418695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.994094 (E_RNA) where: Base-Base interactions energy: -226.523 where: short stacking energy: -112.533 Base-Backbone interact. energy: -0.027 local terms energy: -112.443633 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -31.487 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -330.244534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.244534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.407244 (E_RNA) where: Base-Base interactions energy: -216.480 where: short stacking energy: -106.091 Base-Backbone interact. energy: -0.009 local terms energy: -113.918249 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -32.564 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -312.204584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.204584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.678955 (E_RNA) where: Base-Base interactions energy: -205.388 where: short stacking energy: -96.378 Base-Backbone interact. energy: -0.070 local terms energy: -107.220455 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -26.502 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: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -322.710700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.710700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.918979 (E_RNA) where: Base-Base interactions energy: -214.452 where: short stacking energy: -99.487 Base-Backbone interact. energy: -0.186 local terms energy: -108.281272 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -28.664 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -292.552908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.552908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.617696 (E_RNA) where: Base-Base interactions energy: -204.408 where: short stacking energy: -90.517 Base-Backbone interact. energy: -0.237 local terms energy: -87.973024 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -23.122 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: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -276.364148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.364148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.592251 (E_RNA) where: Base-Base interactions energy: -193.390 where: short stacking energy: -84.664 Base-Backbone interact. energy: 0.410 local terms energy: -83.612287 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -4.865 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -21.851 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: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -273.092813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.092813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.461117 (E_RNA) where: Base-Base interactions energy: -178.779 where: short stacking energy: -84.806 Base-Backbone interact. energy: -0.625 local terms energy: -94.057331 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -22.047 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: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -370.094122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.094122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.123616 (E_RNA) where: Base-Base interactions energy: -251.052 where: short stacking energy: -113.717 Base-Backbone interact. energy: -0.002 local terms energy: -119.069134 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -33.539 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: 18 Temperature: 0.950000 Total energy: -353.704494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.704494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.785367 (E_RNA) where: Base-Base interactions energy: -249.632 where: short stacking energy: -117.075 Base-Backbone interact. energy: -0.059 local terms energy: -104.094735 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -28.669 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -349.950812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.950812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.359734 (E_RNA) where: Base-Base interactions energy: -243.342 where: short stacking energy: -115.867 Base-Backbone interact. energy: 0.335 local terms energy: -107.352632 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -27.972 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -337.763561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.763561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.763561 (E_RNA) where: Base-Base interactions energy: -227.632 where: short stacking energy: -109.345 Base-Backbone interact. energy: -0.021 local terms energy: -110.110342 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -28.661 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: 18 Temperature: 1.100000 Total energy: -325.043489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.043489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.253891 (E_RNA) where: Base-Base interactions energy: -216.872 where: short stacking energy: -102.382 Base-Backbone interact. energy: -1.045 local terms energy: -107.336333 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -28.426 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -305.741113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.741113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.058887 (E_RNA) where: Base-Base interactions energy: -210.601 where: short stacking energy: -108.737 Base-Backbone interact. energy: -0.106 local terms energy: -95.351650 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -10.787 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -312.335128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.335128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.652794 (E_RNA) where: Base-Base interactions energy: -218.577 where: short stacking energy: -98.426 Base-Backbone interact. energy: -0.218 local terms energy: -93.858151 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -26.192 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: 18 Temperature: 1.250000 Total energy: -293.019884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.019884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.074174 (E_RNA) where: Base-Base interactions energy: -190.247 where: short stacking energy: -91.145 Base-Backbone interact. energy: -0.040 local terms energy: -102.787204 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -25.086 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: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -282.178966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.178966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.545346 (E_RNA) where: Base-Base interactions energy: -189.613 where: short stacking energy: -92.523 Base-Backbone interact. energy: -0.781 local terms energy: -92.151009 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -25.431 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -260.234541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.234541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.599981 (E_RNA) where: Base-Base interactions energy: -179.097 where: short stacking energy: -84.874 Base-Backbone interact. energy: -0.044 local terms energy: -81.459451 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -17.392 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -355.468526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.468526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.586681 (E_RNA) where: Base-Base interactions energy: -241.943 where: short stacking energy: -104.330 Base-Backbone interact. energy: -0.701 local terms energy: -112.942800 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -28.484 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -355.982924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.982924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.048752 (E_RNA) where: Base-Base interactions energy: -236.013 where: short stacking energy: -114.589 Base-Backbone interact. energy: -0.036 local terms energy: -120.000417 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -35.803 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: 19 Temperature: 1.000000 Total energy: -342.053444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.053444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.264326 (E_RNA) where: Base-Base interactions energy: -231.331 where: short stacking energy: -109.597 Base-Backbone interact. energy: -0.055 local terms energy: -110.878599 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -30.557 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -337.146063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.146063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.146063 (E_RNA) where: Base-Base interactions energy: -226.651 where: short stacking energy: -108.760 Base-Backbone interact. energy: -0.055 local terms energy: -110.440191 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -27.614 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: 19 Temperature: 1.100000 Total energy: -296.839929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.839929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.901624 (E_RNA) where: Base-Base interactions energy: -198.584 where: short stacking energy: -101.819 Base-Backbone interact. energy: -0.035 local terms energy: -98.282650 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -23.581 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -316.040511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.040511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.182910 (E_RNA) where: Base-Base interactions energy: -216.481 where: short stacking energy: -94.260 Base-Backbone interact. energy: -0.047 local terms energy: -99.654440 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -28.636 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: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -301.041457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.041457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.163653 (E_RNA) where: Base-Base interactions energy: -216.054 where: short stacking energy: -97.761 Base-Backbone interact. energy: -0.140 local terms energy: -84.970151 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -24.057 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: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -295.460785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.460785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.689576 (E_RNA) where: Base-Base interactions energy: -195.673 where: short stacking energy: -90.872 Base-Backbone interact. energy: -0.224 local terms energy: -99.792954 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -23.002 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: 19 Temperature: 1.300000 Total energy: -282.664931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.664931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.746658 (E_RNA) where: Base-Base interactions energy: -198.115 where: short stacking energy: -74.461 Base-Backbone interact. energy: -0.392 local terms energy: -84.239834 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -14.553 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: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -268.257517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.257517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.601236 (E_RNA) where: Base-Base interactions energy: -190.483 where: short stacking energy: -76.788 Base-Backbone interact. energy: -0.025 local terms energy: -78.093936 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -10.713 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -7.407 tors. eta vs tors. theta energy: -24.019 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: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -364.243577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.243577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.700081 (E_RNA) where: Base-Base interactions energy: -249.652 where: short stacking energy: -113.754 Base-Backbone interact. energy: -0.811 local terms energy: -114.237085 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -26.333 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -358.345040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.345040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.587312 (E_RNA) where: Base-Base interactions energy: -248.280 where: short stacking energy: -118.736 Base-Backbone interact. energy: -0.016 local terms energy: -110.291041 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -33.458 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -343.766176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.766176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.065221 (E_RNA) where: Base-Base interactions energy: -235.072 where: short stacking energy: -109.284 Base-Backbone interact. energy: -0.014 local terms energy: -108.979400 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -30.410 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -344.614694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.614694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.718790 (E_RNA) where: Base-Base interactions energy: -238.126 where: short stacking energy: -114.868 Base-Backbone interact. energy: -0.004 local terms energy: -106.589717 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -34.705 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -330.934827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.934827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.313200 (E_RNA) where: Base-Base interactions energy: -217.771 where: short stacking energy: -106.629 Base-Backbone interact. energy: -0.325 local terms energy: -113.217959 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -31.602 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: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -291.167283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.167283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.168837 (E_RNA) where: Base-Base interactions energy: -199.341 where: short stacking energy: -88.934 Base-Backbone interact. energy: -0.478 local terms energy: -91.349184 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -21.922 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: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -294.666440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.666440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.704299 (E_RNA) where: Base-Base interactions energy: -202.577 where: short stacking energy: -91.829 Base-Backbone interact. energy: 0.358 local terms energy: -92.485572 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -22.483 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -294.440063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.440063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.522839 (E_RNA) where: Base-Base interactions energy: -193.218 where: short stacking energy: -90.736 Base-Backbone interact. energy: -0.952 local terms energy: -100.352982 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -21.416 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: -278.315524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.315524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.498597 (E_RNA) where: Base-Base interactions energy: -180.622 where: short stacking energy: -86.118 Base-Backbone interact. energy: -0.755 local terms energy: -97.122104 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -20.897 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: 20 Temperature: 1.350000 Total energy: -265.887773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.887773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.119971 (E_RNA) where: Base-Base interactions energy: -189.578 where: short stacking energy: -85.288 Base-Backbone interact. energy: -0.071 local terms energy: -76.470749 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -4.162 tors. eta vs tors. theta energy: -17.082 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -362.490067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.490067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.527870 (E_RNA) where: Base-Base interactions energy: -240.545 where: short stacking energy: -114.027 Base-Backbone interact. energy: 1.077 local terms energy: -123.059968 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -33.780 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: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -348.383211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.383211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.548142 (E_RNA) where: Base-Base interactions energy: -230.579 where: short stacking energy: -113.049 Base-Backbone interact. energy: -0.001 local terms energy: -117.967658 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -34.580 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -353.506445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.506445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.696354 (E_RNA) where: Base-Base interactions energy: -231.386 where: short stacking energy: -112.454 Base-Backbone interact. energy: 0.463 local terms energy: -122.772698 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -35.114 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -341.121760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.121760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.429417 (E_RNA) where: Base-Base interactions energy: -223.424 where: short stacking energy: -109.049 Base-Backbone interact. energy: -0.580 local terms energy: -117.425491 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -32.134 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -335.349197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.349197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.503555 (E_RNA) where: Base-Base interactions energy: -236.467 where: short stacking energy: -106.134 Base-Backbone interact. energy: -0.012 local terms energy: -99.024376 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -26.256 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -310.870689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.870689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.022340 (E_RNA) where: Base-Base interactions energy: -208.369 where: short stacking energy: -100.061 Base-Backbone interact. energy: -0.154 local terms energy: -102.499180 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -28.076 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -285.648332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.648332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.653746 (E_RNA) where: Base-Base interactions energy: -187.790 where: short stacking energy: -93.932 Base-Backbone interact. energy: -0.011 local terms energy: -97.852949 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -23.797 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: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -283.953193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.953193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.096687 (E_RNA) where: Base-Base interactions energy: -187.998 where: short stacking energy: -86.898 Base-Backbone interact. energy: -0.085 local terms energy: -96.014191 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -22.417 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: 21 Temperature: 1.300000 Total energy: -279.990775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.990775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.129200 (E_RNA) where: Base-Base interactions energy: -186.916 where: short stacking energy: -86.984 Base-Backbone interact. energy: -0.391 local terms energy: -92.822685 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -22.568 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: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -257.515323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.515323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.515323 (E_RNA) where: Base-Base interactions energy: -177.638 where: short stacking energy: -79.549 Base-Backbone interact. energy: -0.345 local terms energy: -79.532955 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -12.686 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -19.463 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: 22 Temperature: 0.900000 Total energy: -361.983021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.983021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.983021 (E_RNA) where: Base-Base interactions energy: -239.907 where: short stacking energy: -114.691 Base-Backbone interact. energy: -0.117 local terms energy: -121.959303 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -30.975 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: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -354.119223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.119223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.384233 (E_RNA) where: Base-Base interactions energy: -240.257 where: short stacking energy: -119.022 Base-Backbone interact. energy: -0.004 local terms energy: -114.123202 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -31.268 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -338.217910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.217910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.429091 (E_RNA) where: Base-Base interactions energy: -231.351 where: short stacking energy: -110.452 Base-Backbone interact. energy: 0.349 local terms energy: -107.426661 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -30.100 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: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -344.803087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.803087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.972465 (E_RNA) where: Base-Base interactions energy: -238.807 where: short stacking energy: -114.941 Base-Backbone interact. energy: 0.212 local terms energy: -106.377965 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -33.160 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -321.406414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.406414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.588282 (E_RNA) where: Base-Base interactions energy: -219.129 where: short stacking energy: -101.465 Base-Backbone interact. energy: -0.062 local terms energy: -102.398204 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -26.993 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: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -312.506188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.506188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.573011 (E_RNA) where: Base-Base interactions energy: -219.421 where: short stacking energy: -101.873 Base-Backbone interact. energy: 1.683 local terms energy: -94.835061 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -25.016 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: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -292.625217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.625217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.882819 (E_RNA) where: Base-Base interactions energy: -203.738 where: short stacking energy: -93.956 Base-Backbone interact. energy: -0.294 local terms energy: -88.850718 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -20.055 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: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -273.966373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.966373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.976504 (E_RNA) where: Base-Base interactions energy: -185.784 where: short stacking energy: -88.691 Base-Backbone interact. energy: -0.046 local terms energy: -88.146349 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -22.599 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: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -267.367052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.367052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.451121 (E_RNA) where: Base-Base interactions energy: -182.227 where: short stacking energy: -85.666 Base-Backbone interact. energy: -0.541 local terms energy: -84.682762 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -20.490 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: 22 Temperature: 1.350000 Total energy: -263.836977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.836977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.905829 (E_RNA) where: Base-Base interactions energy: -183.678 where: short stacking energy: -84.981 Base-Backbone interact. energy: -0.833 local terms energy: -79.394556 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -20.375 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: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -365.316300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.316300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.221263 (E_RNA) where: Base-Base interactions energy: -250.121 where: short stacking energy: -117.761 Base-Backbone interact. energy: 0.385 local terms energy: -116.485151 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -32.444 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -352.132517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.132517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.247837 (E_RNA) where: Base-Base interactions energy: -235.779 where: short stacking energy: -114.819 Base-Backbone interact. energy: -0.060 local terms energy: -116.409185 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -345.460949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.460949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.027763 (E_RNA) where: Base-Base interactions energy: -240.340 where: short stacking energy: -114.487 Base-Backbone interact. energy: -0.284 local terms energy: -105.403405 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -30.738 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: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -339.669768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.669768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.769782 (E_RNA) where: Base-Base interactions energy: -237.028 where: short stacking energy: -107.450 Base-Backbone interact. energy: -0.029 local terms energy: -102.712973 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -29.882 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -322.186662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.186662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.494579 (E_RNA) where: Base-Base interactions energy: -214.577 where: short stacking energy: -98.387 Base-Backbone interact. energy: -0.046 local terms energy: -107.871445 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -28.603 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -333.260592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.260592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.652853 (E_RNA) where: Base-Base interactions energy: -224.590 where: short stacking energy: -97.841 Base-Backbone interact. energy: 0.231 local terms energy: -109.293552 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -28.288 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -290.954731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.954731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.093289 (E_RNA) where: Base-Base interactions energy: -199.187 where: short stacking energy: -83.417 Base-Backbone interact. energy: -0.128 local terms energy: -91.778415 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -22.762 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: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -276.911511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.911511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.911511 (E_RNA) where: Base-Base interactions energy: -188.250 where: short stacking energy: -88.993 Base-Backbone interact. energy: -0.071 local terms energy: -88.590507 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -21.230 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: 23 Temperature: 1.300000 Total energy: -274.322602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.322602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.436848 (E_RNA) where: Base-Base interactions energy: -185.962 where: short stacking energy: -83.887 Base-Backbone interact. energy: -0.386 local terms energy: -88.089298 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -22.828 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: 23 Temperature: 1.350000 Total energy: -272.093734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.093734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.093734 (E_RNA) where: Base-Base interactions energy: -181.000 where: short stacking energy: -81.493 Base-Backbone interact. energy: -0.356 local terms energy: -90.737813 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -20.132 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: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -360.772689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.772689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.781645 (E_RNA) where: Base-Base interactions energy: -240.830 where: short stacking energy: -118.535 Base-Backbone interact. energy: -0.216 local terms energy: -119.735371 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -32.623 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: 24 Temperature: 0.950000 Total energy: -359.027331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.027331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.336514 (E_RNA) where: Base-Base interactions energy: -248.016 where: short stacking energy: -120.502 Base-Backbone interact. energy: -0.115 local terms energy: -111.206298 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -31.804 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: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -358.500057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.500057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.833062 (E_RNA) where: Base-Base interactions energy: -251.840 where: short stacking energy: -117.129 Base-Backbone interact. energy: 1.268 local terms energy: -108.261694 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -29.221 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -352.491991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.491991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.492950 (E_RNA) where: Base-Base interactions energy: -243.669 where: short stacking energy: -113.921 Base-Backbone interact. energy: -0.151 local terms energy: -108.673073 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -31.402 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: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -344.485493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.485493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.619024 (E_RNA) where: Base-Base interactions energy: -236.838 where: short stacking energy: -114.838 Base-Backbone interact. energy: -0.002 local terms energy: -107.779474 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -32.692 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -320.529921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.529921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.562617 (E_RNA) where: Base-Base interactions energy: -226.293 where: short stacking energy: -102.032 Base-Backbone interact. energy: 0.541 local terms energy: -94.810075 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -29.105 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: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -305.699325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.699325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.915973 (E_RNA) where: Base-Base interactions energy: -201.773 where: short stacking energy: -96.604 Base-Backbone interact. energy: -0.696 local terms energy: -103.447169 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -25.984 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -291.389703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.389703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.546367 (E_RNA) where: Base-Base interactions energy: -202.350 where: short stacking energy: -87.163 Base-Backbone interact. energy: 0.591 local terms energy: -89.787566 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -22.063 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: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -262.659483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.659483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.005965 (E_RNA) where: Base-Base interactions energy: -173.396 where: short stacking energy: -82.616 Base-Backbone interact. energy: -0.811 local terms energy: -88.798515 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -20.633 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: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -276.362461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.362461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.703675 (E_RNA) where: Base-Base interactions energy: -193.367 where: short stacking energy: -82.692 Base-Backbone interact. energy: -0.037 local terms energy: -83.299657 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -11.148 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -22.994 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -377.154152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.154152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.285871 (E_RNA) where: Base-Base interactions energy: -251.658 where: short stacking energy: -124.531 Base-Backbone interact. energy: -0.022 local terms energy: -125.605833 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -35.036 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -363.009050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.009050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.053319 (E_RNA) where: Base-Base interactions energy: -243.137 where: short stacking energy: -124.098 Base-Backbone interact. energy: 1.752 local terms energy: -121.668599 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -34.490 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -351.859524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.859524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.114652 (E_RNA) where: Base-Base interactions energy: -237.745 where: short stacking energy: -117.213 Base-Backbone interact. energy: -0.033 local terms energy: -114.336877 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -33.701 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: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -339.827148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.827148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.089585 (E_RNA) where: Base-Base interactions energy: -231.959 where: short stacking energy: -98.835 Base-Backbone interact. energy: -0.005 local terms energy: -108.125036 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -31.516 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -323.730464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.730464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.933617 (E_RNA) where: Base-Base interactions energy: -222.028 where: short stacking energy: -102.767 Base-Backbone interact. energy: -0.037 local terms energy: -101.869202 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -27.458 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: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -306.980043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.980043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.389727 (E_RNA) where: Base-Base interactions energy: -214.279 where: short stacking energy: -94.204 Base-Backbone interact. energy: -0.906 local terms energy: -92.204858 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: -28.086 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -292.631395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.631395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.898844 (E_RNA) where: Base-Base interactions energy: -198.797 where: short stacking energy: -96.911 Base-Backbone interact. energy: -0.009 local terms energy: -94.093560 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -19.814 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -261.200890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.200890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.271710 (E_RNA) where: Base-Base interactions energy: -176.008 where: short stacking energy: -71.438 Base-Backbone interact. energy: -0.575 local terms energy: -84.688464 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -16.565 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: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -281.265767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.265767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.313104 (E_RNA) where: Base-Base interactions energy: -181.351 where: short stacking energy: -83.292 Base-Backbone interact. energy: -0.143 local terms energy: -99.818629 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -23.050 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: 25 Temperature: 1.350000 Total energy: -261.666542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.666542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.959589 (E_RNA) where: Base-Base interactions energy: -174.485 where: short stacking energy: -79.428 Base-Backbone interact. energy: -0.255 local terms energy: -87.218718 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -21.203 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: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -362.420374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.420374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.713552 (E_RNA) where: Base-Base interactions energy: -244.050 where: short stacking energy: -117.495 Base-Backbone interact. energy: -0.017 local terms energy: -118.646059 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -32.515 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: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -365.059847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.059847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.235360 (E_RNA) where: Base-Base interactions energy: -248.049 where: short stacking energy: -123.382 Base-Backbone interact. energy: -0.007 local terms energy: -117.179941 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -342.711864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.711864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.806744 (E_RNA) where: Base-Base interactions energy: -231.047 where: short stacking energy: -97.550 Base-Backbone interact. energy: -1.290 local terms energy: -110.469374 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -29.713 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: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -340.523081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.523081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.552549 (E_RNA) where: Base-Base interactions energy: -228.423 where: short stacking energy: -111.149 Base-Backbone interact. energy: -0.209 local terms energy: -111.920873 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -28.973 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: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -321.262623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.262623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.315933 (E_RNA) where: Base-Base interactions energy: -228.291 where: short stacking energy: -102.638 Base-Backbone interact. energy: -0.003 local terms energy: -93.022067 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -11.894 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -24.958 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: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -305.014249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.014249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.036217 (E_RNA) where: Base-Base interactions energy: -202.377 where: short stacking energy: -87.812 Base-Backbone interact. energy: -0.119 local terms energy: -102.540138 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -25.281 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: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -288.947578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.947578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.017636 (E_RNA) where: Base-Base interactions energy: -197.281 where: short stacking energy: -81.743 Base-Backbone interact. energy: -0.186 local terms energy: -91.550879 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -19.307 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: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -277.488501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.488501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.591080 (E_RNA) where: Base-Base interactions energy: -182.400 where: short stacking energy: -83.103 Base-Backbone interact. energy: -0.243 local terms energy: -94.948880 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -19.718 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: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -273.033657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.033657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.048177 (E_RNA) where: Base-Base interactions energy: -189.192 where: short stacking energy: -88.626 Base-Backbone interact. energy: -0.087 local terms energy: -83.769421 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -20.134 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: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -256.192361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.192361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.219752 (E_RNA) where: Base-Base interactions energy: -178.577 where: short stacking energy: -77.821 Base-Backbone interact. energy: -0.112 local terms energy: -77.531023 where: bonds (distance) C4'-P energy: -8.918 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -14.255 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: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -359.066266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.066266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.718295 (E_RNA) where: Base-Base interactions energy: -248.252 where: short stacking energy: -113.773 Base-Backbone interact. energy: -0.164 local terms energy: -111.302514 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -30.944 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -358.146415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.146415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.394814 (E_RNA) where: Base-Base interactions energy: -237.537 where: short stacking energy: -111.125 Base-Backbone interact. energy: -0.576 local terms energy: -120.281879 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -35.005 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: 27 Temperature: 1.000000 Total energy: -358.317965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.317965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.368134 (E_RNA) where: Base-Base interactions energy: -243.535 where: short stacking energy: -116.011 Base-Backbone interact. energy: -0.071 local terms energy: -114.762386 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -34.110 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: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -346.607155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.607155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.645206 (E_RNA) where: Base-Base interactions energy: -232.486 where: short stacking energy: -114.059 Base-Backbone interact. energy: -0.017 local terms energy: -114.142714 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -37.401 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: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -338.142041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.142041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.207273 (E_RNA) where: Base-Base interactions energy: -227.168 where: short stacking energy: -110.743 Base-Backbone interact. energy: -0.235 local terms energy: -110.803635 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -29.874 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: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -288.214514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.214514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.241583 (E_RNA) where: Base-Base interactions energy: -189.007 where: short stacking energy: -80.448 Base-Backbone interact. energy: -0.067 local terms energy: -99.167453 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -18.149 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: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -282.798529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.798529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.798529 (E_RNA) where: Base-Base interactions energy: -184.340 where: short stacking energy: -82.407 Base-Backbone interact. energy: -1.266 local terms energy: -97.191925 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -20.774 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: 27 Temperature: 1.250000 Total energy: -275.903420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.903420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.923434 (E_RNA) where: Base-Base interactions energy: -179.188 where: short stacking energy: -81.928 Base-Backbone interact. energy: -0.211 local terms energy: -96.524230 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -19.504 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: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -282.729653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.729653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.942145 (E_RNA) where: Base-Base interactions energy: -189.870 where: short stacking energy: -79.669 Base-Backbone interact. energy: 0.806 local terms energy: -93.877839 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -18.052 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -262.353026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.353026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.447204 (E_RNA) where: Base-Base interactions energy: -181.786 where: short stacking energy: -82.592 Base-Backbone interact. energy: -0.103 local terms energy: -80.558042 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -11.840 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -19.815 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: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -359.259146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.259146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.416436 (E_RNA) where: Base-Base interactions energy: -246.465 where: short stacking energy: -119.394 Base-Backbone interact. energy: -0.133 local terms energy: -112.818259 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -360.329101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.329101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.449501 (E_RNA) where: Base-Base interactions energy: -246.931 where: short stacking energy: -117.746 Base-Backbone interact. energy: -0.003 local terms energy: -113.516335 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -32.727 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -340.304417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.304417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.473542 (E_RNA) where: Base-Base interactions energy: -233.188 where: short stacking energy: -104.604 Base-Backbone interact. energy: -0.138 local terms energy: -107.147744 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -28.710 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -354.843524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.843524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.404521 (E_RNA) where: Base-Base interactions energy: -242.563 where: short stacking energy: -120.940 Base-Backbone interact. energy: -0.049 local terms energy: -112.792709 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -33.981 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -313.196874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.196874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.419297 (E_RNA) where: Base-Base interactions energy: -209.874 where: short stacking energy: -91.649 Base-Backbone interact. energy: -0.597 local terms energy: -102.948793 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -26.098 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -322.105808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.105808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.599939 (E_RNA) where: Base-Base interactions energy: -218.741 where: short stacking energy: -98.846 Base-Backbone interact. energy: -0.026 local terms energy: -103.833256 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -23.346 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -287.393898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.393898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.500162 (E_RNA) where: Base-Base interactions energy: -194.812 where: short stacking energy: -90.595 Base-Backbone interact. energy: 0.297 local terms energy: -92.984613 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -26.850 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: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -285.138123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.138123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.216954 (E_RNA) where: Base-Base interactions energy: -188.119 where: short stacking energy: -92.390 Base-Backbone interact. energy: -0.112 local terms energy: -96.986430 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -25.502 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: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -262.174597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.174597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.251939 (E_RNA) where: Base-Base interactions energy: -177.906 where: short stacking energy: -80.467 Base-Backbone interact. energy: -0.153 local terms energy: -84.192543 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -21.532 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: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -255.061565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.061565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.101373 (E_RNA) where: Base-Base interactions energy: -170.564 where: short stacking energy: -70.032 Base-Backbone interact. energy: -0.687 local terms energy: -83.850763 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: -16.335 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: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -356.823774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.823774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.880348 (E_RNA) where: Base-Base interactions energy: -243.293 where: short stacking energy: -117.424 Base-Backbone interact. energy: -0.002 local terms energy: -113.585425 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -32.302 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -353.502032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.502032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.792263 (E_RNA) where: Base-Base interactions energy: -239.194 where: short stacking energy: -111.038 Base-Backbone interact. energy: -0.000 local terms energy: -114.597460 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -27.395 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -344.939206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.939206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.376752 (E_RNA) where: Base-Base interactions energy: -227.044 where: short stacking energy: -112.369 Base-Backbone interact. energy: -1.872 local terms energy: -116.461264 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -30.952 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: 4, replica: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -337.595629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.595629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.957415 (E_RNA) where: Base-Base interactions energy: -232.408 where: short stacking energy: -102.854 Base-Backbone interact. energy: -0.229 local terms energy: -105.320697 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -25.150 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -326.452729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.452729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.565317 (E_RNA) where: Base-Base interactions energy: -222.544 where: short stacking energy: -105.371 Base-Backbone interact. energy: -0.682 local terms energy: -103.338441 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -29.733 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -334.798144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.798144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.798144 (E_RNA) where: Base-Base interactions energy: -243.736 where: short stacking energy: -104.036 Base-Backbone interact. energy: -0.205 local terms energy: -90.856931 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -12.099 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -25.004 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: 29 Temperature: 1.200000 Total energy: -285.749428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.749428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.880683 (E_RNA) where: Base-Base interactions energy: -190.901 where: short stacking energy: -95.316 Base-Backbone interact. energy: -0.247 local terms energy: -94.733016 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -22.989 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -294.672808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.672808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.161739 (E_RNA) where: Base-Base interactions energy: -195.045 where: short stacking energy: -98.367 Base-Backbone interact. energy: -0.571 local terms energy: -99.545786 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -28.572 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -266.835078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.835078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.865341 (E_RNA) where: Base-Base interactions energy: -173.803 where: short stacking energy: -77.558 Base-Backbone interact. energy: -0.016 local terms energy: -93.046482 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -22.006 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -252.751098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.751098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.196846 (E_RNA) where: Base-Base interactions energy: -164.973 where: short stacking energy: -69.000 Base-Backbone interact. energy: 0.051 local terms energy: -88.275353 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -13.124 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: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -353.775287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.775287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.221082 (E_RNA) where: Base-Base interactions energy: -245.272 where: short stacking energy: -110.739 Base-Backbone interact. energy: -0.006 local terms energy: -108.943478 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -363.500864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.500864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.825933 (E_RNA) where: Base-Base interactions energy: -243.036 where: short stacking energy: -113.368 Base-Backbone interact. energy: -0.070 local terms energy: -120.719177 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -32.932 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -342.757533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.757533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.114988 (E_RNA) where: Base-Base interactions energy: -234.702 where: short stacking energy: -116.128 Base-Backbone interact. energy: -0.081 local terms energy: -108.331582 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -30.164 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -333.317015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.317015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.408806 (E_RNA) where: Base-Base interactions energy: -231.853 where: short stacking energy: -101.369 Base-Backbone interact. energy: -0.291 local terms energy: -101.264510 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -24.960 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: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -333.013877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.013877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.377441 (E_RNA) where: Base-Base interactions energy: -230.381 where: short stacking energy: -98.561 Base-Backbone interact. energy: -1.048 local terms energy: -101.948532 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -25.809 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: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -318.188701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.188701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.416282 (E_RNA) where: Base-Base interactions energy: -212.289 where: short stacking energy: -96.159 Base-Backbone interact. energy: -1.315 local terms energy: -104.812321 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -27.591 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: 30 Temperature: 1.200000 Total energy: -285.405022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.405022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.516044 (E_RNA) where: Base-Base interactions energy: -187.937 where: short stacking energy: -99.765 Base-Backbone interact. energy: -0.079 local terms energy: -97.500213 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -26.350 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: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -278.070106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.070106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.072034 (E_RNA) where: Base-Base interactions energy: -199.097 where: short stacking energy: -88.510 Base-Backbone interact. energy: -0.387 local terms energy: -78.587917 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -21.620 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: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -275.169925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.169925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.796226 (E_RNA) where: Base-Base interactions energy: -174.823 where: short stacking energy: -79.663 Base-Backbone interact. energy: -0.047 local terms energy: -100.926816 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -25.328 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: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -263.286223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.286223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.551927 (E_RNA) where: Base-Base interactions energy: -174.762 where: short stacking energy: -79.796 Base-Backbone interact. energy: 0.344 local terms energy: -89.133207 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -14.832 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: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -366.875708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.875708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.934385 (E_RNA) where: Base-Base interactions energy: -251.313 where: short stacking energy: -121.602 Base-Backbone interact. energy: -0.085 local terms energy: -115.535691 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -29.443 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: 31 Temperature: 0.950000 Total energy: -355.541298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.541298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.680835 (E_RNA) where: Base-Base interactions energy: -244.389 where: short stacking energy: -118.540 Base-Backbone interact. energy: -0.003 local terms energy: -111.288311 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -30.876 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: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -345.995469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.995469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.245730 (E_RNA) where: Base-Base interactions energy: -234.946 where: short stacking energy: -114.459 Base-Backbone interact. energy: -0.003 local terms energy: -111.296600 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -31.505 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -344.742323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.742323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.447411 (E_RNA) where: Base-Base interactions energy: -232.097 where: short stacking energy: -122.091 Base-Backbone interact. energy: -0.445 local terms energy: -112.904735 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -334.317989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.317989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.738467 (E_RNA) where: Base-Base interactions energy: -231.084 where: short stacking energy: -111.870 Base-Backbone interact. energy: -0.008 local terms energy: -103.646429 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -32.560 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -311.749756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.749756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.887484 (E_RNA) where: Base-Base interactions energy: -213.141 where: short stacking energy: -89.900 Base-Backbone interact. energy: -0.239 local terms energy: -98.507990 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -20.129 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: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -293.131264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.131264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.251380 (E_RNA) where: Base-Base interactions energy: -203.979 where: short stacking energy: -97.976 Base-Backbone interact. energy: -0.135 local terms energy: -89.137453 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -21.699 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: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -267.149589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.149589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.444289 (E_RNA) where: Base-Base interactions energy: -177.848 where: short stacking energy: -77.700 Base-Backbone interact. energy: -0.145 local terms energy: -89.451128 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -22.254 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: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -273.579028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.579028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.936053 (E_RNA) where: Base-Base interactions energy: -181.011 where: short stacking energy: -87.034 Base-Backbone interact. energy: 1.910 local terms energy: -94.835135 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -21.687 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: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -266.745493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.745493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.209039 (E_RNA) where: Base-Base interactions energy: -173.047 where: short stacking energy: -78.842 Base-Backbone interact. energy: 0.252 local terms energy: -94.414111 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -19.380 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -364.771658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.771658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.817868 (E_RNA) where: Base-Base interactions energy: -258.706 where: short stacking energy: -121.281 Base-Backbone interact. energy: -0.334 local terms energy: -105.778270 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -29.486 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -349.006746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.006746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.262434 (E_RNA) where: Base-Base interactions energy: -234.326 where: short stacking energy: -116.974 Base-Backbone interact. energy: -0.020 local terms energy: -114.916918 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -30.788 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -344.587714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.587714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.949484 (E_RNA) where: Base-Base interactions energy: -227.809 where: short stacking energy: -112.325 Base-Backbone interact. energy: -0.011 local terms energy: -117.129787 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -32.644 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -330.669629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.669629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.735998 (E_RNA) where: Base-Base interactions energy: -224.407 where: short stacking energy: -98.472 Base-Backbone interact. energy: -1.045 local terms energy: -105.284076 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -29.541 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: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -329.495178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.495178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.886638 (E_RNA) where: Base-Base interactions energy: -228.229 where: short stacking energy: -108.464 Base-Backbone interact. energy: -0.396 local terms energy: -101.261770 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -30.201 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -326.601637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.601637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.648607 (E_RNA) where: Base-Base interactions energy: -232.010 where: short stacking energy: -103.407 Base-Backbone interact. energy: -0.047 local terms energy: -94.591486 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -29.297 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: 32 Temperature: 1.200000 Total energy: -314.940133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.940133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.543690 (E_RNA) where: Base-Base interactions energy: -219.282 where: short stacking energy: -103.517 Base-Backbone interact. energy: 0.117 local terms energy: -96.378467 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -30.617 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -276.791732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.791732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.979601 (E_RNA) where: Base-Base interactions energy: -193.589 where: short stacking energy: -85.235 Base-Backbone interact. energy: -0.729 local terms energy: -82.662226 where: bonds (distance) C4'-P energy: -12.297 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -20.148 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: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -265.698095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.698095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.779270 (E_RNA) where: Base-Base interactions energy: -171.491 where: short stacking energy: -76.281 Base-Backbone interact. energy: -0.369 local terms energy: -93.919326 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -21.640 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: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -280.238374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.238374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.445792 (E_RNA) where: Base-Base interactions energy: -189.459 where: short stacking energy: -82.205 Base-Backbone interact. energy: -0.938 local terms energy: -90.049576 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -25.954 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -368.180040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.180040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.312549 (E_RNA) where: Base-Base interactions energy: -251.389 where: short stacking energy: -108.427 Base-Backbone interact. energy: -0.188 local terms energy: -116.736133 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -31.384 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -353.773067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.773067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.886099 (E_RNA) where: Base-Base interactions energy: -242.358 where: short stacking energy: -118.116 Base-Backbone interact. energy: 1.321 local terms energy: -112.849299 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -29.928 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -348.627645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.627645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.991368 (E_RNA) where: Base-Base interactions energy: -238.146 where: short stacking energy: -110.129 Base-Backbone interact. energy: -0.337 local terms energy: -110.509081 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -32.033 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -343.157851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.157851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.368629 (E_RNA) where: Base-Base interactions energy: -240.302 where: short stacking energy: -115.668 Base-Backbone interact. energy: -0.003 local terms energy: -103.064276 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -33.130 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -331.996676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.996676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.429502 (E_RNA) where: Base-Base interactions energy: -225.094 where: short stacking energy: -103.439 Base-Backbone interact. energy: -0.350 local terms energy: -106.985099 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -33.108 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -322.202769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.202769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.202769 (E_RNA) where: Base-Base interactions energy: -220.280 where: short stacking energy: -107.055 Base-Backbone interact. energy: -0.003 local terms energy: -101.920213 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -30.801 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: 33 Temperature: 1.200000 Total energy: -299.900932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.900932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.985720 (E_RNA) where: Base-Base interactions energy: -196.025 where: short stacking energy: -99.000 Base-Backbone interact. energy: -0.005 local terms energy: -103.955965 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -29.895 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: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -288.714350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.714350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.851377 (E_RNA) where: Base-Base interactions energy: -194.340 where: short stacking energy: -89.909 Base-Backbone interact. energy: -0.091 local terms energy: -94.420191 where: bonds (distance) C4'-P energy: -10.668 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -23.407 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: 33 Temperature: 1.300000 Total energy: -274.648237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.648237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.648237 (E_RNA) where: Base-Base interactions energy: -186.910 where: short stacking energy: -84.242 Base-Backbone interact. energy: -0.141 local terms energy: -87.596395 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -4.758 tors. eta vs tors. theta energy: -22.173 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: 33 Temperature: 1.350000 Total energy: -263.387441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.387441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.505990 (E_RNA) where: Base-Base interactions energy: -181.234 where: short stacking energy: -85.727 Base-Backbone interact. energy: 2.402 local terms energy: -84.673373 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -17.559 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: 34 Temperature: 0.900000 Total energy: -361.637652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.637652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.693305 (E_RNA) where: Base-Base interactions energy: -245.675 where: short stacking energy: -119.535 Base-Backbone interact. energy: 2.728 local terms energy: -118.745715 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -32.241 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: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -361.414590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.414590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.764212 (E_RNA) where: Base-Base interactions energy: -244.191 where: short stacking energy: -119.338 Base-Backbone interact. energy: -0.042 local terms energy: -117.531993 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -346.944798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.944798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.005159 (E_RNA) where: Base-Base interactions energy: -234.018 where: short stacking energy: -107.600 Base-Backbone interact. energy: -0.306 local terms energy: -112.680665 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -29.684 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: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -342.804014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.804014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.055958 (E_RNA) where: Base-Base interactions energy: -226.398 where: short stacking energy: -104.458 Base-Backbone interact. energy: -0.045 local terms energy: -116.612408 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -29.656 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: 34 Temperature: 1.100000 Total energy: -325.682953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.682953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.758581 (E_RNA) where: Base-Base interactions energy: -220.830 where: short stacking energy: -104.658 Base-Backbone interact. energy: -0.175 local terms energy: -104.753381 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -30.045 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -308.107265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.107265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.373447 (E_RNA) where: Base-Base interactions energy: -212.572 where: short stacking energy: -95.977 Base-Backbone interact. energy: -0.029 local terms energy: -95.772282 where: bonds (distance) C4'-P energy: -11.706 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -27.270 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -301.042271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.042271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.073219 (E_RNA) where: Base-Base interactions energy: -207.439 where: short stacking energy: -98.788 Base-Backbone interact. energy: -0.263 local terms energy: -93.370838 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -26.370 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: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -270.700241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.700241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.070684 (E_RNA) where: Base-Base interactions energy: -180.698 where: short stacking energy: -83.936 Base-Backbone interact. energy: -0.630 local terms energy: -89.742774 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -13.236 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -20.068 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: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -265.208255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.208255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.249188 (E_RNA) where: Base-Base interactions energy: -181.303 where: short stacking energy: -82.521 Base-Backbone interact. energy: 0.170 local terms energy: -84.115607 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -22.405 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: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -275.206109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.206109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.337457 (E_RNA) where: Base-Base interactions energy: -178.447 where: short stacking energy: -93.894 Base-Backbone interact. energy: -0.106 local terms energy: -96.784460 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -24.451 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: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -368.260178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.260178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.628617 (E_RNA) where: Base-Base interactions energy: -250.854 where: short stacking energy: -123.654 Base-Backbone interact. energy: -0.551 local terms energy: -117.223839 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -32.433 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: 35 Temperature: 0.950000 Total energy: -343.959014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.959014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.022899 (E_RNA) where: Base-Base interactions energy: -238.685 where: short stacking energy: -114.579 Base-Backbone interact. energy: -0.100 local terms energy: -105.237924 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -30.640 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: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -351.638516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.638516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.710958 (E_RNA) where: Base-Base interactions energy: -236.428 where: short stacking energy: -118.766 Base-Backbone interact. energy: -0.014 local terms energy: -115.268364 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -349.399736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.399736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.402988 (E_RNA) where: Base-Base interactions energy: -244.130 where: short stacking energy: -108.857 Base-Backbone interact. energy: -0.665 local terms energy: -104.607811 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -28.618 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: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -329.176009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.176009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.351119 (E_RNA) where: Base-Base interactions energy: -225.244 where: short stacking energy: -101.403 Base-Backbone interact. energy: -0.088 local terms energy: -104.018409 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -27.354 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -332.335071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.335071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.410390 (E_RNA) where: Base-Base interactions energy: -229.343 where: short stacking energy: -110.160 Base-Backbone interact. energy: -0.007 local terms energy: -103.060480 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -33.761 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: 35 Temperature: 1.200000 Total energy: -332.727214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.727214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.727214 (E_RNA) where: Base-Base interactions energy: -224.713 where: short stacking energy: -107.270 Base-Backbone interact. energy: 1.664 local terms energy: -109.678085 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -34.935 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: 35 Temperature: 1.250000 Total energy: -283.464076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.464076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.614653 (E_RNA) where: Base-Base interactions energy: -199.271 where: short stacking energy: -96.906 Base-Backbone interact. energy: -0.067 local terms energy: -84.276090 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -23.649 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -279.864293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.864293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.965516 (E_RNA) where: Base-Base interactions energy: -202.256 where: short stacking energy: -87.097 Base-Backbone interact. energy: -1.327 local terms energy: -76.382923 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -17.739 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: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -265.622881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.622881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.778530 (E_RNA) where: Base-Base interactions energy: -181.539 where: short stacking energy: -78.989 Base-Backbone interact. energy: -0.242 local terms energy: -83.997474 where: bonds (distance) C4'-P energy: -11.989 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -19.620 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: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -356.686413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.686413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.869704 (E_RNA) where: Base-Base interactions energy: -239.332 where: short stacking energy: -121.510 Base-Backbone interact. energy: -0.022 local terms energy: -117.515778 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -34.311 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: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -354.014078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.014078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.098608 (E_RNA) where: Base-Base interactions energy: -239.968 where: short stacking energy: -105.570 Base-Backbone interact. energy: -0.087 local terms energy: -114.043914 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -27.526 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -338.387968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.387968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.428142 (E_RNA) where: Base-Base interactions energy: -222.623 where: short stacking energy: -102.694 Base-Backbone interact. energy: -0.045 local terms energy: -115.760190 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -30.527 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: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -342.298387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.298387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.322014 (E_RNA) where: Base-Base interactions energy: -237.165 where: short stacking energy: -114.712 Base-Backbone interact. energy: -0.072 local terms energy: -105.084626 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -30.060 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: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -332.184879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.184879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.298013 (E_RNA) where: Base-Base interactions energy: -222.948 where: short stacking energy: -107.280 Base-Backbone interact. energy: -0.039 local terms energy: -109.310638 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -31.722 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: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -310.670581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.670581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.071901 (E_RNA) where: Base-Base interactions energy: -209.694 where: short stacking energy: -83.797 Base-Backbone interact. energy: -0.095 local terms energy: -101.282451 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -21.242 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -318.113863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.113863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.244500 (E_RNA) where: Base-Base interactions energy: -215.323 where: short stacking energy: -98.724 Base-Backbone interact. energy: -0.025 local terms energy: -102.895579 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -27.745 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -272.012595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.012595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.061435 (E_RNA) where: Base-Base interactions energy: -182.506 where: short stacking energy: -87.259 Base-Backbone interact. energy: -0.036 local terms energy: -89.519922 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -18.617 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -278.154354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.154354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.258405 (E_RNA) where: Base-Base interactions energy: -181.924 where: short stacking energy: -90.641 Base-Backbone interact. energy: -0.252 local terms energy: -96.081990 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -26.178 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: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -266.476685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.476685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.975120 (E_RNA) where: Base-Base interactions energy: -180.683 where: short stacking energy: -85.722 Base-Backbone interact. energy: -0.283 local terms energy: -86.008918 where: bonds (distance) C4'-P energy: -10.562 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -24.637 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: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -359.686120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.686120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.795662 (E_RNA) where: Base-Base interactions energy: -238.102 where: short stacking energy: -118.737 Base-Backbone interact. energy: -0.011 local terms energy: -121.682801 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -33.071 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -345.978247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.978247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.391508 (E_RNA) where: Base-Base interactions energy: -230.440 where: short stacking energy: -112.139 Base-Backbone interact. energy: -0.242 local terms energy: -115.709927 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -30.822 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: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -353.810335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.810335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.030543 (E_RNA) where: Base-Base interactions energy: -240.081 where: short stacking energy: -110.317 Base-Backbone interact. energy: -0.014 local terms energy: -113.936017 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -30.485 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: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -343.401568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.401568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.568942 (E_RNA) where: Base-Base interactions energy: -228.311 where: short stacking energy: -114.742 Base-Backbone interact. energy: -0.024 local terms energy: -115.233168 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -30.550 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: 37 Temperature: 1.100000 Total energy: -328.468408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.468408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.846913 (E_RNA) where: Base-Base interactions energy: -229.640 where: short stacking energy: -112.155 Base-Backbone interact. energy: -0.278 local terms energy: -98.928771 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -28.809 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -320.298777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.298777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.384310 (E_RNA) where: Base-Base interactions energy: -219.361 where: short stacking energy: -104.645 Base-Backbone interact. energy: -0.141 local terms energy: -100.883013 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -25.618 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: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -318.314085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.314085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.476040 (E_RNA) where: Base-Base interactions energy: -218.607 where: short stacking energy: -109.491 Base-Backbone interact. energy: -0.018 local terms energy: -99.851075 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -29.949 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: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -283.907625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.907625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.930395 (E_RNA) where: Base-Base interactions energy: -184.647 where: short stacking energy: -89.485 Base-Backbone interact. energy: -0.118 local terms energy: -99.165509 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -23.343 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: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -278.352538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.352538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.413023 (E_RNA) where: Base-Base interactions energy: -185.643 where: short stacking energy: -83.572 Base-Backbone interact. energy: -0.332 local terms energy: -92.438546 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -20.770 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: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -281.199885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.199885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.310449 (E_RNA) where: Base-Base interactions energy: -180.217 where: short stacking energy: -87.207 Base-Backbone interact. energy: -0.123 local terms energy: -100.970318 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -23.258 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: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -358.220017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.220017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.250647 (E_RNA) where: Base-Base interactions energy: -240.113 where: short stacking energy: -120.677 Base-Backbone interact. energy: -0.001 local terms energy: -118.137529 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -33.125 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: 38 Temperature: 0.950000 Total energy: -346.773933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.773933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.921512 (E_RNA) where: Base-Base interactions energy: -233.688 where: short stacking energy: -105.570 Base-Backbone interact. energy: -0.015 local terms energy: -113.218035 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -29.975 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: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -349.611039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.611039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.847384 (E_RNA) where: Base-Base interactions energy: -241.968 where: short stacking energy: -119.175 Base-Backbone interact. energy: -0.002 local terms energy: -107.876553 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -31.583 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -341.901446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.901446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.931434 (E_RNA) where: Base-Base interactions energy: -228.699 where: short stacking energy: -111.588 Base-Backbone interact. energy: -0.054 local terms energy: -113.178619 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -34.432 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: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -330.469122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.469122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.832692 (E_RNA) where: Base-Base interactions energy: -225.983 where: short stacking energy: -109.275 Base-Backbone interact. energy: -0.002 local terms energy: -104.848364 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -34.883 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: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -334.922526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.922526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.342781 (E_RNA) where: Base-Base interactions energy: -228.029 where: short stacking energy: -106.701 Base-Backbone interact. energy: -0.098 local terms energy: -107.214911 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -32.037 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -312.230989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.230989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.350247 (E_RNA) where: Base-Base interactions energy: -212.794 where: short stacking energy: -97.523 Base-Backbone interact. energy: -0.026 local terms energy: -99.529620 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -23.014 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: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -269.831488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.831488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.041482 (E_RNA) where: Base-Base interactions energy: -191.040 where: short stacking energy: -75.249 Base-Backbone interact. energy: 0.484 local terms energy: -79.485367 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -8.448 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -17.603 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: 38 Temperature: 1.300000 Total energy: -284.960620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.960620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.191272 (E_RNA) where: Base-Base interactions energy: -189.384 where: short stacking energy: -92.697 Base-Backbone interact. energy: -0.161 local terms energy: -95.646355 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -21.887 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: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -275.834673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.834673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.925494 (E_RNA) where: Base-Base interactions energy: -187.858 where: short stacking energy: -88.041 Base-Backbone interact. energy: -0.168 local terms energy: -87.900216 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -24.014 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: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -352.891692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.891692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.002480 (E_RNA) where: Base-Base interactions energy: -245.225 where: short stacking energy: -113.875 Base-Backbone interact. energy: -1.540 local terms energy: -106.237769 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -30.840 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: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -358.013009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.013009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.045502 (E_RNA) where: Base-Base interactions energy: -241.859 where: short stacking energy: -115.089 Base-Backbone interact. energy: -0.649 local terms energy: -115.537227 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -32.995 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: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -350.895131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.895131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.121504 (E_RNA) where: Base-Base interactions energy: -237.844 where: short stacking energy: -112.302 Base-Backbone interact. energy: -0.124 local terms energy: -113.154007 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -33.339 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: 39 Temperature: 1.050000 Total energy: -341.927151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.927151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.927151 (E_RNA) where: Base-Base interactions energy: -240.056 where: short stacking energy: -110.972 Base-Backbone interact. energy: -0.098 local terms energy: -101.773383 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -27.662 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: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -337.150198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.150198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.219542 (E_RNA) where: Base-Base interactions energy: -220.103 where: short stacking energy: -102.040 Base-Backbone interact. energy: -0.098 local terms energy: -117.018490 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -32.212 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: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -330.409310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.409310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.754784 (E_RNA) where: Base-Base interactions energy: -223.972 where: short stacking energy: -106.104 Base-Backbone interact. energy: -0.102 local terms energy: -106.680551 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -31.583 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: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -292.057059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.057059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.267630 (E_RNA) where: Base-Base interactions energy: -204.289 where: short stacking energy: -95.314 Base-Backbone interact. energy: -0.241 local terms energy: -87.736743 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -21.067 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -319.377066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.377066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.784630 (E_RNA) where: Base-Base interactions energy: -213.794 where: short stacking energy: -97.389 Base-Backbone interact. energy: -0.007 local terms energy: -105.983464 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -29.500 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: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -286.418098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.418098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.418098 (E_RNA) where: Base-Base interactions energy: -189.943 where: short stacking energy: -84.200 Base-Backbone interact. energy: -0.174 local terms energy: -96.300453 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -21.192 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: 39 Temperature: 1.350000 Total energy: -282.780529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.780529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.945436 (E_RNA) where: Base-Base interactions energy: -186.662 where: short stacking energy: -84.848 Base-Backbone interact. energy: 0.933 local terms energy: -97.216844 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -28.238 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: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -357.639459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.639459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.142724 (E_RNA) where: Base-Base interactions energy: -238.804 where: short stacking energy: -113.709 Base-Backbone interact. energy: -0.190 local terms energy: -119.148666 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -33.973 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: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -345.661986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.661986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.858505 (E_RNA) where: Base-Base interactions energy: -236.922 where: short stacking energy: -112.674 Base-Backbone interact. energy: -0.670 local terms energy: -108.266469 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -32.598 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -353.840889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.840889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.009880 (E_RNA) where: Base-Base interactions energy: -242.263 where: short stacking energy: -120.057 Base-Backbone interact. energy: -0.032 local terms energy: -111.714728 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -33.464 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -343.406366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.406366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.555671 (E_RNA) where: Base-Base interactions energy: -229.573 where: short stacking energy: -110.962 Base-Backbone interact. energy: -0.135 local terms energy: -113.847425 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -27.754 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: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -339.808373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.808373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.977672 (E_RNA) where: Base-Base interactions energy: -237.200 where: short stacking energy: -112.487 Base-Backbone interact. energy: -0.659 local terms energy: -102.118630 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -29.701 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -319.779179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.779179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.832428 (E_RNA) where: Base-Base interactions energy: -224.411 where: short stacking energy: -99.523 Base-Backbone interact. energy: -0.276 local terms energy: -95.145171 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -21.060 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: 40 Temperature: 1.200000 Total energy: -317.610083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.610083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.770083 (E_RNA) where: Base-Base interactions energy: -219.641 where: short stacking energy: -99.028 Base-Backbone interact. energy: -0.094 local terms energy: -98.035336 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -24.006 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: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -280.935509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.935509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.106323 (E_RNA) where: Base-Base interactions energy: -181.520 where: short stacking energy: -83.330 Base-Backbone interact. energy: 0.646 local terms energy: -100.232369 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -19.351 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -272.945833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.945833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.201414 (E_RNA) where: Base-Base interactions energy: -184.184 where: short stacking energy: -78.610 Base-Backbone interact. energy: -0.264 local terms energy: -88.753589 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -21.540 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -258.517600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.517600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.686540 (E_RNA) where: Base-Base interactions energy: -183.091 where: short stacking energy: -74.900 Base-Backbone interact. energy: -0.132 local terms energy: -75.463949 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -10.181 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -15.178 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: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -354.362974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.362974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.430898 (E_RNA) where: Base-Base interactions energy: -240.788 where: short stacking energy: -118.579 Base-Backbone interact. energy: 0.256 local terms energy: -113.899403 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -34.161 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: 41 Temperature: 0.950000 Total energy: -363.860979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.860979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.914762 (E_RNA) where: Base-Base interactions energy: -246.339 where: short stacking energy: -120.164 Base-Backbone interact. energy: -0.018 local terms energy: -117.558006 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -361.961845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.961845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.045702 (E_RNA) where: Base-Base interactions energy: -240.123 where: short stacking energy: -116.462 Base-Backbone interact. energy: -0.056 local terms energy: -121.866967 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -30.944 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: 41 Temperature: 1.050000 Total energy: -345.398133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.398133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.635139 (E_RNA) where: Base-Base interactions energy: -241.152 where: short stacking energy: -113.007 Base-Backbone interact. energy: -0.024 local terms energy: -104.459592 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -30.592 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -340.149728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.149728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.210631 (E_RNA) where: Base-Base interactions energy: -228.798 where: short stacking energy: -103.442 Base-Backbone interact. energy: -0.233 local terms energy: -111.179735 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -29.505 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: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -329.514942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.514942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.621901 (E_RNA) where: Base-Base interactions energy: -228.754 where: short stacking energy: -104.337 Base-Backbone interact. energy: -0.012 local terms energy: -100.855170 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -32.824 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: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -306.723076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.723076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.839542 (E_RNA) where: Base-Base interactions energy: -209.107 where: short stacking energy: -94.478 Base-Backbone interact. energy: -0.253 local terms energy: -97.479374 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -23.240 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: 41 Temperature: 1.250000 Total energy: -303.342127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.342127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.536308 (E_RNA) where: Base-Base interactions energy: -207.926 where: short stacking energy: -95.615 Base-Backbone interact. energy: 0.292 local terms energy: -95.901955 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -28.100 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: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -276.143554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.143554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.570619 (E_RNA) where: Base-Base interactions energy: -193.901 where: short stacking energy: -89.833 Base-Backbone interact. energy: 1.965 local terms energy: -84.635305 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -10.945 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -23.290 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -282.647532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.647532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.728099 (E_RNA) where: Base-Base interactions energy: -190.647 where: short stacking energy: -91.515 Base-Backbone interact. energy: 0.571 local terms energy: -92.651501 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -22.985 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: 42 Temperature: 0.900000 Total energy: -358.457186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.457186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.569670 (E_RNA) where: Base-Base interactions energy: -245.634 where: short stacking energy: -119.890 Base-Backbone interact. energy: -0.014 local terms energy: -112.921673 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -357.478642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.478642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.569090 (E_RNA) where: Base-Base interactions energy: -241.798 where: short stacking energy: -114.954 Base-Backbone interact. energy: -0.653 local terms energy: -115.118620 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -34.463 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -336.187979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.187979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.306384 (E_RNA) where: Base-Base interactions energy: -228.113 where: short stacking energy: -105.515 Base-Backbone interact. energy: -0.018 local terms energy: -108.175538 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -33.368 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -347.354152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.354152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.376284 (E_RNA) where: Base-Base interactions energy: -245.537 where: short stacking energy: -120.566 Base-Backbone interact. energy: -0.059 local terms energy: -101.781183 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -14.263 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -30.688 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -323.900296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.900296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.960113 (E_RNA) where: Base-Base interactions energy: -221.517 where: short stacking energy: -97.279 Base-Backbone interact. energy: -0.006 local terms energy: -102.436317 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -26.497 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: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -295.279279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.279279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.455467 (E_RNA) where: Base-Base interactions energy: -207.021 where: short stacking energy: -86.932 Base-Backbone interact. energy: -1.111 local terms energy: -87.322915 where: bonds (distance) C4'-P energy: -10.181 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -21.417 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: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -317.798637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.798637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.816431 (E_RNA) where: Base-Base interactions energy: -209.955 where: short stacking energy: -95.911 Base-Backbone interact. energy: -0.658 local terms energy: -107.203397 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -25.085 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: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -293.963829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.963829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.190909 (E_RNA) where: Base-Base interactions energy: -205.462 where: short stacking energy: -87.633 Base-Backbone interact. energy: -0.354 local terms energy: -88.374487 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -20.321 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: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -265.917459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.917459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.917459 (E_RNA) where: Base-Base interactions energy: -173.035 where: short stacking energy: -79.622 Base-Backbone interact. energy: -0.001 local terms energy: -92.880723 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -23.473 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: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -278.228880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.228880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.296728 (E_RNA) where: Base-Base interactions energy: -184.239 where: short stacking energy: -83.496 Base-Backbone interact. energy: 0.301 local terms energy: -94.358926 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -21.079 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: 43 Temperature: 0.900000 Total energy: -358.900860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.900860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.097750 (E_RNA) where: Base-Base interactions energy: -246.249 where: short stacking energy: -117.684 Base-Backbone interact. energy: 0.143 local terms energy: -112.991707 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -34.513 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -358.807052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.807052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.827030 (E_RNA) where: Base-Base interactions energy: -248.689 where: short stacking energy: -118.321 Base-Backbone interact. energy: -0.066 local terms energy: -110.071639 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -30.423 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: 43 Temperature: 1.000000 Total energy: -349.023009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.023009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.169171 (E_RNA) where: Base-Base interactions energy: -238.794 where: short stacking energy: -110.279 Base-Backbone interact. energy: -0.110 local terms energy: -110.265130 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -27.446 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: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -340.483036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.483036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.569903 (E_RNA) where: Base-Base interactions energy: -234.518 where: short stacking energy: -108.853 Base-Backbone interact. energy: -0.001 local terms energy: -106.050877 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -333.595310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.595310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.697613 (E_RNA) where: Base-Base interactions energy: -227.088 where: short stacking energy: -104.639 Base-Backbone interact. energy: -0.755 local terms energy: -105.853907 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -28.435 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -325.715980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.715980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.860278 (E_RNA) where: Base-Base interactions energy: -223.109 where: short stacking energy: -113.236 Base-Backbone interact. energy: -0.002 local terms energy: -102.749147 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -32.057 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: 43 Temperature: 1.200000 Total energy: -280.696366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.696366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.778896 (E_RNA) where: Base-Base interactions energy: -192.386 where: short stacking energy: -96.649 Base-Backbone interact. energy: 0.818 local terms energy: -89.210840 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -10.594 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -26.173 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: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -304.623819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.623819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.772431 (E_RNA) where: Base-Base interactions energy: -203.115 where: short stacking energy: -99.643 Base-Backbone interact. energy: -0.111 local terms energy: -101.547137 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -25.947 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -273.038596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.038596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.071326 (E_RNA) where: Base-Base interactions energy: -185.665 where: short stacking energy: -81.096 Base-Backbone interact. energy: -0.031 local terms energy: -87.375473 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -14.172 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: 43 Temperature: 1.350000 Total energy: -256.586061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.586061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.787562 (E_RNA) where: Base-Base interactions energy: -178.090 where: short stacking energy: -74.183 Base-Backbone interact. energy: -1.146 local terms energy: -77.551988 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -7.873 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -13.520 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: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -358.840292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.840292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.208819 (E_RNA) where: Base-Base interactions energy: -236.450 where: short stacking energy: -109.026 Base-Backbone interact. energy: -0.328 local terms energy: -122.430485 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -29.443 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -346.937810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.937810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.734840 (E_RNA) where: Base-Base interactions energy: -230.959 where: short stacking energy: -112.814 Base-Backbone interact. energy: -0.110 local terms energy: -116.665978 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -30.615 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -338.288140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.288140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.365447 (E_RNA) where: Base-Base interactions energy: -234.927 where: short stacking energy: -108.293 Base-Backbone interact. energy: -0.015 local terms energy: -103.423076 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -29.588 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -345.191680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.191680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.559777 (E_RNA) where: Base-Base interactions energy: -239.425 where: short stacking energy: -118.451 Base-Backbone interact. energy: -0.015 local terms energy: -106.119911 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -31.358 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -344.869902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.869902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.901947 (E_RNA) where: Base-Base interactions energy: -235.736 where: short stacking energy: -113.500 Base-Backbone interact. energy: -0.049 local terms energy: -109.117097 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -32.375 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: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -314.909319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.909319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.963072 (E_RNA) where: Base-Base interactions energy: -211.346 where: short stacking energy: -93.426 Base-Backbone interact. energy: -0.062 local terms energy: -103.554992 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -25.442 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: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -289.913104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.913104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.158498 (E_RNA) where: Base-Base interactions energy: -192.596 where: short stacking energy: -86.778 Base-Backbone interact. energy: -0.375 local terms energy: -97.187698 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -23.548 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: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -271.841573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.841573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.874658 (E_RNA) where: Base-Base interactions energy: -182.760 where: short stacking energy: -81.219 Base-Backbone interact. energy: -0.473 local terms energy: -88.642187 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -19.089 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: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -274.152414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.152414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.419662 (E_RNA) where: Base-Base interactions energy: -174.105 where: short stacking energy: -82.916 Base-Backbone interact. energy: -0.417 local terms energy: -99.897447 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -20.244 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: 10, replica: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -257.298274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.298274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.318107 (E_RNA) where: Base-Base interactions energy: -178.652 where: short stacking energy: -83.457 Base-Backbone interact. energy: 0.257 local terms energy: -78.922902 where: bonds (distance) C4'-P energy: -7.375 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -15.575 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: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -361.578959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.578959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.801828 (E_RNA) where: Base-Base interactions energy: -244.705 where: short stacking energy: -118.068 Base-Backbone interact. energy: -0.017 local terms energy: -117.079921 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -34.592 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -360.566152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.566152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.627988 (E_RNA) where: Base-Base interactions energy: -246.056 where: short stacking energy: -115.647 Base-Backbone interact. energy: 0.731 local terms energy: -115.302444 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -28.786 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: 45 Temperature: 1.000000 Total energy: -349.894917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.894917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.182479 (E_RNA) where: Base-Base interactions energy: -239.596 where: short stacking energy: -117.545 Base-Backbone interact. energy: -0.034 local terms energy: -110.552555 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -30.689 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: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -330.873810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.873810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.916885 (E_RNA) where: Base-Base interactions energy: -225.452 where: short stacking energy: -101.048 Base-Backbone interact. energy: 0.473 local terms energy: -105.938371 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -26.939 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: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -332.572884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.572884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.658906 (E_RNA) where: Base-Base interactions energy: -227.477 where: short stacking energy: -105.351 Base-Backbone interact. energy: -0.007 local terms energy: -105.175680 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -26.714 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: 45 Temperature: 1.150000 Total energy: -321.424679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.424679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.623917 (E_RNA) where: Base-Base interactions energy: -222.412 where: short stacking energy: -106.468 Base-Backbone interact. energy: -0.024 local terms energy: -99.187466 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -28.478 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: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -296.497114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.497114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.582986 (E_RNA) where: Base-Base interactions energy: -204.100 where: short stacking energy: -93.471 Base-Backbone interact. energy: -0.050 local terms energy: -92.432392 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -24.254 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: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -292.096309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.096309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.414319 (E_RNA) where: Base-Base interactions energy: -186.662 where: short stacking energy: -83.605 Base-Backbone interact. energy: -0.393 local terms energy: -105.359521 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -24.194 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -263.666732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.666732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.672205 (E_RNA) where: Base-Base interactions energy: -182.059 where: short stacking energy: -84.463 Base-Backbone interact. energy: 0.178 local terms energy: -81.791510 where: bonds (distance) C4'-P energy: -10.794 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -21.212 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: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -260.292454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.292454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.817320 (E_RNA) where: Base-Base interactions energy: -175.123 where: short stacking energy: -76.612 Base-Backbone interact. energy: -1.233 local terms energy: -84.461847 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -18.852 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -363.002456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.002456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.017860 (E_RNA) where: Base-Base interactions energy: -250.828 where: short stacking energy: -120.277 Base-Backbone interact. energy: -0.011 local terms energy: -112.178156 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -31.751 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -361.846834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.846834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.899410 (E_RNA) where: Base-Base interactions energy: -249.430 where: short stacking energy: -112.205 Base-Backbone interact. energy: -0.006 local terms energy: -112.463912 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -27.268 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: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -357.557038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.557038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.576734 (E_RNA) where: Base-Base interactions energy: -245.924 where: short stacking energy: -115.804 Base-Backbone interact. energy: -0.020 local terms energy: -111.632961 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -30.733 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: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -329.560421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.560421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.676620 (E_RNA) where: Base-Base interactions energy: -224.717 where: short stacking energy: -100.066 Base-Backbone interact. energy: -0.606 local terms energy: -104.353923 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -32.548 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: 46 Temperature: 1.100000 Total energy: -326.919379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.919379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.370287 (E_RNA) where: Base-Base interactions energy: -235.001 where: short stacking energy: -111.374 Base-Backbone interact. energy: -0.044 local terms energy: -92.325165 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -28.906 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -335.329218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.329218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.558767 (E_RNA) where: Base-Base interactions energy: -231.780 where: short stacking energy: -103.649 Base-Backbone interact. energy: -0.146 local terms energy: -103.632704 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -33.603 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: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -292.574923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.574923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.674320 (E_RNA) where: Base-Base interactions energy: -202.605 where: short stacking energy: -95.724 Base-Backbone interact. energy: -0.410 local terms energy: -89.658958 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -28.251 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: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -294.144492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.144492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.487437 (E_RNA) where: Base-Base interactions energy: -198.500 where: short stacking energy: -91.379 Base-Backbone interact. energy: -0.265 local terms energy: -95.722238 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -23.960 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: 46 Temperature: 1.300000 Total energy: -276.987757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.987757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.251768 (E_RNA) where: Base-Base interactions energy: -192.332 where: short stacking energy: -88.284 Base-Backbone interact. energy: -0.511 local terms energy: -84.408483 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -17.786 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: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -270.650552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.650552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.683700 (E_RNA) where: Base-Base interactions energy: -180.391 where: short stacking energy: -81.393 Base-Backbone interact. energy: -0.084 local terms energy: -90.208390 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -18.174 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: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -359.905893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.905893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.951691 (E_RNA) where: Base-Base interactions energy: -244.593 where: short stacking energy: -120.294 Base-Backbone interact. energy: -0.012 local terms energy: -115.346818 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -33.088 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: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -357.677750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.677750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.716251 (E_RNA) where: Base-Base interactions energy: -238.294 where: short stacking energy: -112.501 Base-Backbone interact. energy: 1.374 local terms energy: -120.796473 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -33.419 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: 47 Temperature: 1.000000 Total energy: -352.964795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.964795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.033659 (E_RNA) where: Base-Base interactions energy: -236.228 where: short stacking energy: -110.412 Base-Backbone interact. energy: -0.013 local terms energy: -116.792824 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -32.617 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: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -337.069482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.069482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.698999 (E_RNA) where: Base-Base interactions energy: -225.103 where: short stacking energy: -103.771 Base-Backbone interact. energy: -0.252 local terms energy: -112.343853 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -30.641 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: 47 Temperature: 1.100000 Total energy: -326.844416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.844416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.853425 (E_RNA) where: Base-Base interactions energy: -231.567 where: short stacking energy: -111.196 Base-Backbone interact. energy: -0.066 local terms energy: -95.220610 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -29.546 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: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -340.626238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.626238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.127311 (E_RNA) where: Base-Base interactions energy: -226.315 where: short stacking energy: -109.315 Base-Backbone interact. energy: -0.168 local terms energy: -114.644824 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -32.029 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -287.049383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.049383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.216316 (E_RNA) where: Base-Base interactions energy: -199.208 where: short stacking energy: -87.431 Base-Backbone interact. energy: -0.229 local terms energy: -87.779677 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -21.207 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: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -271.241802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.241802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.414473 (E_RNA) where: Base-Base interactions energy: -188.305 where: short stacking energy: -90.587 Base-Backbone interact. energy: -0.125 local terms energy: -82.984068 where: bonds (distance) C4'-P energy: -12.066 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -22.497 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -302.838875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.838875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.013147 (E_RNA) where: Base-Base interactions energy: -209.809 where: short stacking energy: -94.594 Base-Backbone interact. energy: -0.203 local terms energy: -93.001006 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -26.569 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: 47 Temperature: 1.350000 Total energy: -271.762059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.762059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.299466 (E_RNA) where: Base-Base interactions energy: -187.577 where: short stacking energy: -88.675 Base-Backbone interact. energy: -0.143 local terms energy: -84.580164 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -11.537 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -23.029 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -365.692202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.692202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.743122 (E_RNA) where: Base-Base interactions energy: -245.009 where: short stacking energy: -120.815 Base-Backbone interact. energy: -0.498 local terms energy: -120.236808 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -35.389 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: 48 Temperature: 0.950000 Total energy: -350.385240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.385240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.632694 (E_RNA) where: Base-Base interactions energy: -234.007 where: short stacking energy: -107.952 Base-Backbone interact. energy: -0.105 local terms energy: -116.520538 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -31.697 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: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -342.727724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.727724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.853673 (E_RNA) where: Base-Base interactions energy: -240.155 where: short stacking energy: -104.786 Base-Backbone interact. energy: -0.131 local terms energy: -102.567071 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -25.585 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: 48 Temperature: 1.050000 Total energy: -339.795161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.795161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.940066 (E_RNA) where: Base-Base interactions energy: -230.227 where: short stacking energy: -115.218 Base-Backbone interact. energy: -0.058 local terms energy: -109.655944 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -27.609 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: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -332.491037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.491037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.657998 (E_RNA) where: Base-Base interactions energy: -221.214 where: short stacking energy: -105.740 Base-Backbone interact. energy: -0.092 local terms energy: -111.352378 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -29.938 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -319.371269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.371269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.432913 (E_RNA) where: Base-Base interactions energy: -223.642 where: short stacking energy: -101.314 Base-Backbone interact. energy: -0.528 local terms energy: -95.263729 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -26.305 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: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -272.318268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.318268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.337753 (E_RNA) where: Base-Base interactions energy: -183.438 where: short stacking energy: -77.890 Base-Backbone interact. energy: 0.191 local terms energy: -89.091448 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -16.488 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: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -284.860048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.860048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.860048 (E_RNA) where: Base-Base interactions energy: -198.303 where: short stacking energy: -84.451 Base-Backbone interact. energy: -0.345 local terms energy: -86.212226 where: bonds (distance) C4'-P energy: -11.188 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -19.927 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: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -299.164088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.164088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.533406 (E_RNA) where: Base-Base interactions energy: -211.207 where: short stacking energy: -94.409 Base-Backbone interact. energy: 0.666 local terms energy: -88.992344 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -22.477 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: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -261.004982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.004982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.028418 (E_RNA) where: Base-Base interactions energy: -176.844 where: short stacking energy: -81.402 Base-Backbone interact. energy: -0.130 local terms energy: -84.054942 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -18.366 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: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -367.235300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.235300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.308092 (E_RNA) where: Base-Base interactions energy: -247.638 where: short stacking energy: -118.969 Base-Backbone interact. energy: -0.014 local terms energy: -119.656234 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -36.753 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: 49 Temperature: 0.950000 Total energy: -358.231735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.231735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.232612 (E_RNA) where: Base-Base interactions energy: -244.240 where: short stacking energy: -111.442 Base-Backbone interact. energy: 0.170 local terms energy: -114.162207 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -28.888 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: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -345.985869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.985869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.021664 (E_RNA) where: Base-Base interactions energy: -233.836 where: short stacking energy: -110.625 Base-Backbone interact. energy: -0.975 local terms energy: -111.211113 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -31.446 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: 49 Temperature: 1.050000 Total energy: -350.593439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.593439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.715899 (E_RNA) where: Base-Base interactions energy: -235.969 where: short stacking energy: -100.304 Base-Backbone interact. energy: -0.050 local terms energy: -114.696303 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -28.058 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: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -322.720823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.720823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.805785 (E_RNA) where: Base-Base interactions energy: -219.007 where: short stacking energy: -97.910 Base-Backbone interact. energy: -0.115 local terms energy: -103.684628 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -26.649 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: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -306.504228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.504228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.641026 (E_RNA) where: Base-Base interactions energy: -205.770 where: short stacking energy: -104.823 Base-Backbone interact. energy: -0.025 local terms energy: -100.845822 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -24.861 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: 49 Temperature: 1.200000 Total energy: -287.717696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.717696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.757458 (E_RNA) where: Base-Base interactions energy: -190.662 where: short stacking energy: -90.897 Base-Backbone interact. energy: -0.208 local terms energy: -96.887335 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -24.064 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: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -278.374598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.374598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.406250 (E_RNA) where: Base-Base interactions energy: -191.133 where: short stacking energy: -82.640 Base-Backbone interact. energy: -0.135 local terms energy: -87.138172 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -10.129 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -23.542 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: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -273.752135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.752135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.107296 (E_RNA) where: Base-Base interactions energy: -184.774 where: short stacking energy: -80.000 Base-Backbone interact. energy: -0.258 local terms energy: -89.074868 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -11.684 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -20.566 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -251.477370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.477370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.087169 (E_RNA) where: Base-Base interactions energy: -168.473 where: short stacking energy: -79.339 Base-Backbone interact. energy: -0.045 local terms energy: -83.568813 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -18.747 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: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -370.311543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.311543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.374698 (E_RNA) where: Base-Base interactions energy: -248.886 where: short stacking energy: -127.933 Base-Backbone interact. energy: -0.006 local terms energy: -121.481977 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -36.055 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: 50 Temperature: 0.950000 Total energy: -352.556583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.556583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.734437 (E_RNA) where: Base-Base interactions energy: -241.424 where: short stacking energy: -114.490 Base-Backbone interact. energy: -0.026 local terms energy: -111.284220 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -31.111 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -358.948013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.948013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.106807 (E_RNA) where: Base-Base interactions energy: -242.300 where: short stacking energy: -116.999 Base-Backbone interact. energy: -0.003 local terms energy: -116.804090 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -34.150 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: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -345.271993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.271993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.393975 (E_RNA) where: Base-Base interactions energy: -231.889 where: short stacking energy: -106.887 Base-Backbone interact. energy: -0.162 local terms energy: -113.343477 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -32.741 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: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -329.144420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.144420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.317318 (E_RNA) where: Base-Base interactions energy: -231.984 where: short stacking energy: -100.040 Base-Backbone interact. energy: -0.377 local terms energy: -96.956324 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -25.559 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: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -295.585915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.585915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.585915 (E_RNA) where: Base-Base interactions energy: -193.380 where: short stacking energy: -85.048 Base-Backbone interact. energy: -0.095 local terms energy: -102.110727 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -22.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -287.644785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.644785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.869794 (E_RNA) where: Base-Base interactions energy: -191.577 where: short stacking energy: -95.507 Base-Backbone interact. energy: -0.152 local terms energy: -96.141402 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -22.895 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -289.949290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.949290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.004819 (E_RNA) where: Base-Base interactions energy: -191.134 where: short stacking energy: -92.334 Base-Backbone interact. energy: -0.061 local terms energy: -98.809378 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -28.647 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: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -258.392071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.392071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.444521 (E_RNA) where: Base-Base interactions energy: -175.237 where: short stacking energy: -79.549 Base-Backbone interact. energy: 1.711 local terms energy: -84.918610 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -12.153 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -15.511 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: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -273.691498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.691498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.032283 (E_RNA) where: Base-Base interactions energy: -187.748 where: short stacking energy: -92.262 Base-Backbone interact. energy: -0.333 local terms energy: -85.951363 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -23.305 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -347.415394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.415394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.517924 (E_RNA) where: Base-Base interactions energy: -243.866 where: short stacking energy: -110.832 Base-Backbone interact. energy: -0.123 local terms energy: -103.529628 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -23.962 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: 51 Temperature: 0.950000 Total energy: -353.593132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.593132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.832885 (E_RNA) where: Base-Base interactions energy: -239.422 where: short stacking energy: -112.713 Base-Backbone interact. energy: -0.281 local terms energy: -114.129852 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -342.454344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.454344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.820525 (E_RNA) where: Base-Base interactions energy: -237.754 where: short stacking energy: -121.302 Base-Backbone interact. energy: 0.652 local terms energy: -105.718779 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -29.503 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: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -342.375502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.375502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.557921 (E_RNA) where: Base-Base interactions energy: -236.429 where: short stacking energy: -114.555 Base-Backbone interact. energy: -0.186 local terms energy: -105.942601 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -30.720 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: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -342.936806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.936806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.187832 (E_RNA) where: Base-Base interactions energy: -237.604 where: short stacking energy: -109.126 Base-Backbone interact. energy: -0.128 local terms energy: -105.456712 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -33.223 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -298.335518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.335518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.417935 (E_RNA) where: Base-Base interactions energy: -206.698 where: short stacking energy: -95.142 Base-Backbone interact. energy: -0.192 local terms energy: -91.527567 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -22.569 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: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -289.210846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.210846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.495854 (E_RNA) where: Base-Base interactions energy: -195.984 where: short stacking energy: -96.336 Base-Backbone interact. energy: 1.730 local terms energy: -95.242482 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -14.031 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -23.901 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: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -297.747086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.747086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.068089 (E_RNA) where: Base-Base interactions energy: -197.046 where: short stacking energy: -95.458 Base-Backbone interact. energy: -0.187 local terms energy: -100.835716 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -25.654 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -281.183596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.183596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.874783 (E_RNA) where: Base-Base interactions energy: -186.165 where: short stacking energy: -88.999 Base-Backbone interact. energy: -0.070 local terms energy: -95.639760 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -24.900 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -269.424957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.424957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.459826 (E_RNA) where: Base-Base interactions energy: -184.841 where: short stacking energy: -84.523 Base-Backbone interact. energy: -0.044 local terms energy: -84.574435 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -20.949 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: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -363.079572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.079572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.127408 (E_RNA) where: Base-Base interactions energy: -242.430 where: short stacking energy: -115.587 Base-Backbone interact. energy: -0.001 local terms energy: -120.696291 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -33.795 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: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -344.917783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.917783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.917783 (E_RNA) where: Base-Base interactions energy: -228.126 where: short stacking energy: -112.861 Base-Backbone interact. energy: -0.013 local terms energy: -116.779060 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -30.455 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: 52 Temperature: 1.000000 Total energy: -354.340696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.340696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.682734 (E_RNA) where: Base-Base interactions energy: -239.870 where: short stacking energy: -111.033 Base-Backbone interact. energy: -0.006 local terms energy: -114.806968 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -336.978539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.978539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.043034 (E_RNA) where: Base-Base interactions energy: -225.243 where: short stacking energy: -107.984 Base-Backbone interact. energy: -0.010 local terms energy: -111.790058 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -28.814 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -335.387920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.387920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.451230 (E_RNA) where: Base-Base interactions energy: -229.692 where: short stacking energy: -106.749 Base-Backbone interact. energy: -0.671 local terms energy: -105.087658 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -28.218 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: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -294.011839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.011839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.233670 (E_RNA) where: Base-Base interactions energy: -200.752 where: short stacking energy: -82.803 Base-Backbone interact. energy: -0.076 local terms energy: -93.405394 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -19.200 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -322.700849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.700849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.803800 (E_RNA) where: Base-Base interactions energy: -224.086 where: short stacking energy: -96.918 Base-Backbone interact. energy: -0.011 local terms energy: -98.706280 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -27.450 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: 52 Temperature: 1.250000 Total energy: -321.815987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.815987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.868612 (E_RNA) where: Base-Base interactions energy: -220.686 where: short stacking energy: -104.084 Base-Backbone interact. energy: -0.011 local terms energy: -101.172080 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -29.265 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: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -271.034887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.034887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.231577 (E_RNA) where: Base-Base interactions energy: -179.453 where: short stacking energy: -87.727 Base-Backbone interact. energy: -0.695 local terms energy: -91.083305 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -6.919 tors. eta vs tors. theta energy: -23.262 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: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -266.341776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.341776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.470050 (E_RNA) where: Base-Base interactions energy: -167.184 where: short stacking energy: -75.253 Base-Backbone interact. energy: -0.347 local terms energy: -98.938837 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -23.983 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: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -351.697980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.697980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.865360 (E_RNA) where: Base-Base interactions energy: -243.416 where: short stacking energy: -117.266 Base-Backbone interact. energy: -0.005 local terms energy: -108.443624 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -31.173 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: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -348.726522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.726522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.819100 (E_RNA) where: Base-Base interactions energy: -235.059 where: short stacking energy: -109.079 Base-Backbone interact. energy: -0.102 local terms energy: -113.658420 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -28.222 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: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -337.797041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.797041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.836125 (E_RNA) where: Base-Base interactions energy: -230.371 where: short stacking energy: -105.069 Base-Backbone interact. energy: -0.102 local terms energy: -107.362905 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -26.663 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: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -345.700116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.700116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.832063 (E_RNA) where: Base-Base interactions energy: -233.257 where: short stacking energy: -109.329 Base-Backbone interact. energy: -0.066 local terms energy: -112.508471 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -334.136805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.136805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.687331 (E_RNA) where: Base-Base interactions energy: -236.710 where: short stacking energy: -104.066 Base-Backbone interact. energy: -0.150 local terms energy: -97.826763 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -22.321 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -335.404636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.404636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.723859 (E_RNA) where: Base-Base interactions energy: -221.753 where: short stacking energy: -100.817 Base-Backbone interact. energy: -0.939 local terms energy: -113.032052 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -287.342319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.342319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.498107 (E_RNA) where: Base-Base interactions energy: -200.273 where: short stacking energy: -100.625 Base-Backbone interact. energy: -0.547 local terms energy: -86.677935 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -15.879 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -23.369 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: 53 Temperature: 1.250000 Total energy: -305.068481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.068481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.129896 (E_RNA) where: Base-Base interactions energy: -204.983 where: short stacking energy: -92.186 Base-Backbone interact. energy: -0.209 local terms energy: -99.938277 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -27.645 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: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -266.447876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.447876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.523114 (E_RNA) where: Base-Base interactions energy: -174.919 where: short stacking energy: -85.666 Base-Backbone interact. energy: -0.133 local terms energy: -91.470686 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -19.317 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -287.515114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.515114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.530484 (E_RNA) where: Base-Base interactions energy: -194.856 where: short stacking energy: -80.376 Base-Backbone interact. energy: -0.001 local terms energy: -92.673319 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -23.693 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: 54 Temperature: 0.900000 Total energy: -361.669907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.669907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.733832 (E_RNA) where: Base-Base interactions energy: -245.893 where: short stacking energy: -120.194 Base-Backbone interact. energy: -0.027 local terms energy: -115.813064 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -356.247995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.247995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.709840 (E_RNA) where: Base-Base interactions energy: -240.292 where: short stacking energy: -117.763 Base-Backbone interact. energy: 0.277 local terms energy: -116.695380 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -29.931 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -348.487905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.487905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.543972 (E_RNA) where: Base-Base interactions energy: -238.150 where: short stacking energy: -118.191 Base-Backbone interact. energy: -0.025 local terms energy: -110.369505 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -30.552 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: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -331.624492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.624492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.731219 (E_RNA) where: Base-Base interactions energy: -225.540 where: short stacking energy: -108.463 Base-Backbone interact. energy: -0.300 local terms energy: -105.890970 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -27.296 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -326.573378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.573378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.866258 (E_RNA) where: Base-Base interactions energy: -220.678 where: short stacking energy: -109.746 Base-Backbone interact. energy: -0.004 local terms energy: -106.184202 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -30.622 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -298.970172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.970172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.201775 (E_RNA) where: Base-Base interactions energy: -201.694 where: short stacking energy: -83.994 Base-Backbone interact. energy: -0.177 local terms energy: -97.330964 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -17.891 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -313.188664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.188664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.663129 (E_RNA) where: Base-Base interactions energy: -222.592 where: short stacking energy: -100.302 Base-Backbone interact. energy: -0.103 local terms energy: -90.968221 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -23.480 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: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -292.065529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.065529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.107003 (E_RNA) where: Base-Base interactions energy: -197.608 where: short stacking energy: -85.695 Base-Backbone interact. energy: -0.107 local terms energy: -94.392479 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -6.958 tors. eta vs tors. theta energy: -23.174 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: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -274.268421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.268421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.268421 (E_RNA) where: Base-Base interactions energy: -192.222 where: short stacking energy: -89.600 Base-Backbone interact. energy: 0.051 local terms energy: -82.097060 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -13.273 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -22.735 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: 54 Temperature: 1.350000 Total energy: -249.775811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.775811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.966334 (E_RNA) where: Base-Base interactions energy: -171.798 where: short stacking energy: -72.011 Base-Backbone interact. energy: 0.170 local terms energy: -78.338065 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -12.348 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -14.967 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: 55 Temperature: 0.900000 Total energy: -361.733536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.733536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.945481 (E_RNA) where: Base-Base interactions energy: -244.330 where: short stacking energy: -124.097 Base-Backbone interact. energy: -0.007 local terms energy: -117.608467 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -346.869126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.869126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.229414 (E_RNA) where: Base-Base interactions energy: -237.362 where: short stacking energy: -97.052 Base-Backbone interact. energy: -0.682 local terms energy: -109.185972 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -26.369 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -341.234484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.234484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.325422 (E_RNA) where: Base-Base interactions energy: -236.725 where: short stacking energy: -115.594 Base-Backbone interact. energy: 0.170 local terms energy: -104.770121 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -29.556 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -333.568725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.568725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.581342 (E_RNA) where: Base-Base interactions energy: -234.545 where: short stacking energy: -113.524 Base-Backbone interact. energy: -0.334 local terms energy: -98.702518 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -25.973 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: 55 Temperature: 1.100000 Total energy: -332.400368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.400368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.403555 (E_RNA) where: Base-Base interactions energy: -229.708 where: short stacking energy: -111.527 Base-Backbone interact. energy: -0.001 local terms energy: -102.695022 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -33.812 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: 6, replica: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -326.001764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.001764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.100044 (E_RNA) where: Base-Base interactions energy: -227.506 where: short stacking energy: -96.005 Base-Backbone interact. energy: -0.077 local terms energy: -98.516826 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -24.244 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -317.085688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.085688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.214021 (E_RNA) where: Base-Base interactions energy: -213.056 where: short stacking energy: -96.546 Base-Backbone interact. energy: -0.125 local terms energy: -104.032799 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -26.677 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -314.068313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.068313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.111043 (E_RNA) where: Base-Base interactions energy: -213.983 where: short stacking energy: -99.008 Base-Backbone interact. energy: -0.180 local terms energy: -99.947204 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -27.797 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: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -298.413300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.413300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.745106 (E_RNA) where: Base-Base interactions energy: -203.094 where: short stacking energy: -94.460 Base-Backbone interact. energy: -0.006 local terms energy: -95.644885 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -27.448 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -256.852754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.852754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.907708 (E_RNA) where: Base-Base interactions energy: -156.909 where: short stacking energy: -65.313 Base-Backbone interact. energy: -0.263 local terms energy: -99.735471 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -15.793 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: 56 Temperature: 0.900000 Total energy: -360.099680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.099680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.522244 (E_RNA) where: Base-Base interactions energy: -244.716 where: short stacking energy: -119.111 Base-Backbone interact. energy: -0.131 local terms energy: -115.675345 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -34.458 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: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -349.354600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.354600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.553225 (E_RNA) where: Base-Base interactions energy: -245.404 where: short stacking energy: -112.447 Base-Backbone interact. energy: -0.034 local terms energy: -104.115126 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -29.194 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -355.562056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.562056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.569304 (E_RNA) where: Base-Base interactions energy: -243.274 where: short stacking energy: -120.374 Base-Backbone interact. energy: -0.322 local terms energy: -111.973470 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -32.800 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: 56 Temperature: 1.050000 Total energy: -336.192931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.192931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.512707 (E_RNA) where: Base-Base interactions energy: -228.710 where: short stacking energy: -106.337 Base-Backbone interact. energy: -0.008 local terms energy: -107.794533 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -29.039 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -322.074563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.074563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.318052 (E_RNA) where: Base-Base interactions energy: -216.762 where: short stacking energy: -96.046 Base-Backbone interact. energy: -0.116 local terms energy: -105.440325 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -12.720 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -27.251 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: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -315.172313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.172313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.204087 (E_RNA) where: Base-Base interactions energy: -212.517 where: short stacking energy: -96.688 Base-Backbone interact. energy: -0.049 local terms energy: -102.638518 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -26.285 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -292.478587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.478587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.691531 (E_RNA) where: Base-Base interactions energy: -197.866 where: short stacking energy: -84.230 Base-Backbone interact. energy: -0.411 local terms energy: -94.414290 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -22.774 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -310.606137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.606137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.800596 (E_RNA) where: Base-Base interactions energy: -216.096 where: short stacking energy: -100.983 Base-Backbone interact. energy: -0.145 local terms energy: -94.559433 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -26.908 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: 56 Temperature: 1.300000 Total energy: -268.271193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.271193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.393128 (E_RNA) where: Base-Base interactions energy: -181.526 where: short stacking energy: -79.643 Base-Backbone interact. energy: 0.128 local terms energy: -86.995699 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -5.277 tors. eta vs tors. theta energy: -21.756 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: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -277.949483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.949483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.079971 (E_RNA) where: Base-Base interactions energy: -180.397 where: short stacking energy: -89.524 Base-Backbone interact. energy: 0.352 local terms energy: -98.035335 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -22.481 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: 57 Temperature: 0.900000 Total energy: -362.720048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.720048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.790333 (E_RNA) where: Base-Base interactions energy: -244.592 where: short stacking energy: -118.217 Base-Backbone interact. energy: -0.002 local terms energy: -118.196390 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -360.055193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.055193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.102023 (E_RNA) where: Base-Base interactions energy: -245.578 where: short stacking energy: -113.479 Base-Backbone interact. energy: -0.055 local terms energy: -114.469112 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -30.595 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -346.560213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.560213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.689139 (E_RNA) where: Base-Base interactions energy: -241.478 where: short stacking energy: -107.342 Base-Backbone interact. energy: 1.211 local terms energy: -106.421828 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -28.785 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -341.107249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.107249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.110988 (E_RNA) where: Base-Base interactions energy: -225.521 where: short stacking energy: -116.203 Base-Backbone interact. energy: -0.031 local terms energy: -115.558607 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -33.148 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: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -337.597984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.597984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.006184 (E_RNA) where: Base-Base interactions energy: -228.710 where: short stacking energy: -107.268 Base-Backbone interact. energy: -0.106 local terms energy: -109.189723 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -27.933 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: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -301.850290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.850290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.854484 (E_RNA) where: Base-Base interactions energy: -198.610 where: short stacking energy: -92.939 Base-Backbone interact. energy: -0.289 local terms energy: -102.955612 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -25.808 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: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -305.177936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.177936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.255447 (E_RNA) where: Base-Base interactions energy: -206.505 where: short stacking energy: -94.123 Base-Backbone interact. energy: -0.464 local terms energy: -98.286444 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -23.799 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: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -297.088105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.088105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.132361 (E_RNA) where: Base-Base interactions energy: -203.981 where: short stacking energy: -105.189 Base-Backbone interact. energy: 0.071 local terms energy: -93.222633 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -24.831 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -292.692676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.692676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.000773 (E_RNA) where: Base-Base interactions energy: -200.170 where: short stacking energy: -91.109 Base-Backbone interact. energy: -0.505 local terms energy: -92.325635 where: bonds (distance) C4'-P energy: -11.464 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -23.249 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -287.218119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.218119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.262352 (E_RNA) where: Base-Base interactions energy: -194.845 where: short stacking energy: -92.405 Base-Backbone interact. energy: -0.057 local terms energy: -92.359815 where: bonds (distance) C4'-P energy: -9.693 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -25.434 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: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -343.255827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.255827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.570858 (E_RNA) where: Base-Base interactions energy: -238.793 where: short stacking energy: -104.824 Base-Backbone interact. energy: -0.202 local terms energy: -104.575256 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -24.802 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -351.288631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.288631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.351484 (E_RNA) where: Base-Base interactions energy: -232.089 where: short stacking energy: -111.833 Base-Backbone interact. energy: -0.248 local terms energy: -119.014489 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -33.052 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: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -342.305098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.305098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.326813 (E_RNA) where: Base-Base interactions energy: -234.786 where: short stacking energy: -114.819 Base-Backbone interact. energy: -0.003 local terms energy: -107.537336 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -28.735 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: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -347.441418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.441418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.541262 (E_RNA) where: Base-Base interactions energy: -235.259 where: short stacking energy: -110.513 Base-Backbone interact. energy: -0.171 local terms energy: -112.111517 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -335.684996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.684996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.909359 (E_RNA) where: Base-Base interactions energy: -227.947 where: short stacking energy: -106.469 Base-Backbone interact. energy: -0.080 local terms energy: -107.881822 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -27.798 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -289.617858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.617858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.656889 (E_RNA) where: Base-Base interactions energy: -199.646 where: short stacking energy: -92.171 Base-Backbone interact. energy: -0.163 local terms energy: -89.847973 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -17.049 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: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -283.290651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.290651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.334966 (E_RNA) where: Base-Base interactions energy: -198.553 where: short stacking energy: -84.905 Base-Backbone interact. energy: -0.318 local terms energy: -84.463640 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -17.355 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: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -311.282417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.282417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.563167 (E_RNA) where: Base-Base interactions energy: -216.274 where: short stacking energy: -97.146 Base-Backbone interact. energy: -0.150 local terms energy: -95.139633 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -27.471 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -298.593071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.593071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.672395 (E_RNA) where: Base-Base interactions energy: -202.343 where: short stacking energy: -84.922 Base-Backbone interact. energy: -0.338 local terms energy: -95.992244 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -20.503 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: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -248.472953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.472953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.556478 (E_RNA) where: Base-Base interactions energy: -172.989 where: short stacking energy: -68.808 Base-Backbone interact. energy: -0.154 local terms energy: -75.413350 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -18.713 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: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -352.694086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.694086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.799534 (E_RNA) where: Base-Base interactions energy: -232.454 where: short stacking energy: -111.370 Base-Backbone interact. energy: -0.404 local terms energy: -119.941681 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -29.628 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: 59 Temperature: 0.950000 Total energy: -358.276554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.276554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.309749 (E_RNA) where: Base-Base interactions energy: -238.353 where: short stacking energy: -116.359 Base-Backbone interact. energy: -0.474 local terms energy: -119.482680 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -334.687586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.687586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.777664 (E_RNA) where: Base-Base interactions energy: -227.917 where: short stacking energy: -109.886 Base-Backbone interact. energy: -0.647 local terms energy: -106.214246 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -31.069 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -339.613549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.613549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.722054 (E_RNA) where: Base-Base interactions energy: -234.290 where: short stacking energy: -99.526 Base-Backbone interact. energy: -0.194 local terms energy: -105.238135 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -28.133 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: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -328.350382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.350382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.494866 (E_RNA) where: Base-Base interactions energy: -225.289 where: short stacking energy: -99.173 Base-Backbone interact. energy: 0.284 local terms energy: -103.490798 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -24.840 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: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -297.157529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.157529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.186310 (E_RNA) where: Base-Base interactions energy: -200.303 where: short stacking energy: -103.890 Base-Backbone interact. energy: -0.189 local terms energy: -96.694457 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -25.915 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: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -309.223847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.223847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.314535 (E_RNA) where: Base-Base interactions energy: -208.834 where: short stacking energy: -102.907 Base-Backbone interact. energy: -1.168 local terms energy: -99.312698 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -29.905 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -271.283208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.283208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.298595 (E_RNA) where: Base-Base interactions energy: -175.099 where: short stacking energy: -77.761 Base-Backbone interact. energy: 1.637 local terms energy: -97.836930 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -23.084 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: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -293.377477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.377477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.446888 (E_RNA) where: Base-Base interactions energy: -200.648 where: short stacking energy: -104.798 Base-Backbone interact. energy: -0.358 local terms energy: -92.441078 where: bonds (distance) C4'-P energy: -12.545 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -25.603 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: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -268.232114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.232114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.275328 (E_RNA) where: Base-Base interactions energy: -185.926 where: short stacking energy: -84.510 Base-Backbone interact. energy: -0.408 local terms energy: -81.941217 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -21.032 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: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -357.664421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.664421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.679451 (E_RNA) where: Base-Base interactions energy: -246.570 where: short stacking energy: -120.577 Base-Backbone interact. energy: -0.012 local terms energy: -111.097904 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -31.491 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: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -358.728189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.728189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.822212 (E_RNA) where: Base-Base interactions energy: -241.830 where: short stacking energy: -115.907 Base-Backbone interact. energy: -0.048 local terms energy: -116.944481 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -35.880 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: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -344.844943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.844943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.160295 (E_RNA) where: Base-Base interactions energy: -235.215 where: short stacking energy: -109.342 Base-Backbone interact. energy: -0.137 local terms energy: -109.808720 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -30.366 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -342.474964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.474964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.643639 (E_RNA) where: Base-Base interactions energy: -232.201 where: short stacking energy: -108.698 Base-Backbone interact. energy: -0.024 local terms energy: -110.418248 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -26.545 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -326.876417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.876417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.002053 (E_RNA) where: Base-Base interactions energy: -208.999 where: short stacking energy: -109.645 Base-Backbone interact. energy: -0.022 local terms energy: -117.980880 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -32.705 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: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -317.292870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.292870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.597531 (E_RNA) where: Base-Base interactions energy: -219.268 where: short stacking energy: -104.313 Base-Backbone interact. energy: -0.078 local terms energy: -98.252052 where: bonds (distance) C4'-P energy: -14.299 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -27.971 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -297.283196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.283196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.387862 (E_RNA) where: Base-Base interactions energy: -204.232 where: short stacking energy: -101.361 Base-Backbone interact. energy: -0.367 local terms energy: -92.788872 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -23.996 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: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -265.879597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.879597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.117380 (E_RNA) where: Base-Base interactions energy: -185.078 where: short stacking energy: -84.597 Base-Backbone interact. energy: -0.667 local terms energy: -80.372398 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -15.200 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: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -267.771578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.771578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.958647 (E_RNA) where: Base-Base interactions energy: -186.056 where: short stacking energy: -70.398 Base-Backbone interact. energy: -0.665 local terms energy: -81.237779 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -14.416 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -18.003 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: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -270.415951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.415951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.706200 (E_RNA) where: Base-Base interactions energy: -174.701 where: short stacking energy: -87.467 Base-Backbone interact. energy: -0.112 local terms energy: -95.892942 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -26.219 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: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -351.098848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.098848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.187169 (E_RNA) where: Base-Base interactions energy: -231.313 where: short stacking energy: -109.031 Base-Backbone interact. energy: -0.532 local terms energy: -119.342884 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -33.119 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -355.962349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.962349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.074281 (E_RNA) where: Base-Base interactions energy: -243.313 where: short stacking energy: -117.118 Base-Backbone interact. energy: -0.065 local terms energy: -112.695670 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -34.359 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: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -346.883504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.883504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.901018 (E_RNA) where: Base-Base interactions energy: -239.140 where: short stacking energy: -118.641 Base-Backbone interact. energy: -0.270 local terms energy: -107.491224 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -30.558 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: 61 Temperature: 1.050000 Total energy: -341.711791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.711791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.774054 (E_RNA) where: Base-Base interactions energy: -231.274 where: short stacking energy: -111.781 Base-Backbone interact. energy: -0.007 local terms energy: -110.493011 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -32.593 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -314.948603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.948603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.344831 (E_RNA) where: Base-Base interactions energy: -214.123 where: short stacking energy: -91.871 Base-Backbone interact. energy: -1.334 local terms energy: -99.887695 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -26.057 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -287.023283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.023283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.334193 (E_RNA) where: Base-Base interactions energy: -191.938 where: short stacking energy: -96.425 Base-Backbone interact. energy: -0.010 local terms energy: -95.385223 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -25.312 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -284.200543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.200543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.200543 (E_RNA) where: Base-Base interactions energy: -187.318 where: short stacking energy: -88.765 Base-Backbone interact. energy: -0.017 local terms energy: -96.865624 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -23.761 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: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -271.987851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.987851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.020851 (E_RNA) where: Base-Base interactions energy: -178.121 where: short stacking energy: -87.669 Base-Backbone interact. energy: -0.527 local terms energy: -93.373168 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -16.727 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: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -268.378346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.378346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.524523 (E_RNA) where: Base-Base interactions energy: -187.343 where: short stacking energy: -82.238 Base-Backbone interact. energy: -0.299 local terms energy: -80.882165 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -18.265 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -287.684545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.684545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.687526 (E_RNA) where: Base-Base interactions energy: -195.328 where: short stacking energy: -87.506 Base-Backbone interact. energy: 0.846 local terms energy: -93.204972 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -19.653 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: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -354.722730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.722730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.748012 (E_RNA) where: Base-Base interactions energy: -241.059 where: short stacking energy: -113.284 Base-Backbone interact. energy: -0.241 local terms energy: -113.448125 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -30.565 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: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -359.724721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.724721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.854242 (E_RNA) where: Base-Base interactions energy: -248.721 where: short stacking energy: -119.674 Base-Backbone interact. energy: -0.019 local terms energy: -111.113735 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -30.501 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -354.348192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.348192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.350634 (E_RNA) where: Base-Base interactions energy: -231.954 where: short stacking energy: -107.359 Base-Backbone interact. energy: -0.106 local terms energy: -122.290049 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -33.609 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: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -338.732190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.732190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.799333 (E_RNA) where: Base-Base interactions energy: -241.120 where: short stacking energy: -113.382 Base-Backbone interact. energy: -0.144 local terms energy: -97.535811 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -29.656 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: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -296.799785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.799785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.824717 (E_RNA) where: Base-Base interactions energy: -205.890 where: short stacking energy: -99.512 Base-Backbone interact. energy: -0.533 local terms energy: -90.401685 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -23.760 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: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -325.134149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.134149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.194487 (E_RNA) where: Base-Base interactions energy: -230.873 where: short stacking energy: -104.127 Base-Backbone interact. energy: -0.133 local terms energy: -94.188807 where: bonds (distance) C4'-P energy: -10.753 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -28.500 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -299.802709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.802709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.940300 (E_RNA) where: Base-Base interactions energy: -204.823 where: short stacking energy: -104.798 Base-Backbone interact. energy: -0.316 local terms energy: -94.801290 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -27.809 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: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -317.618847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.618847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.700533 (E_RNA) where: Base-Base interactions energy: -215.498 where: short stacking energy: -105.722 Base-Backbone interact. energy: -0.007 local terms energy: -102.195423 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -30.165 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: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -259.957032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.957032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.062615 (E_RNA) where: Base-Base interactions energy: -183.671 where: short stacking energy: -83.887 Base-Backbone interact. energy: -0.095 local terms energy: -76.296534 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -11.860 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -19.347 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: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -279.287745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.287745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.666389 (E_RNA) where: Base-Base interactions energy: -181.727 where: short stacking energy: -81.631 Base-Backbone interact. energy: -0.131 local terms energy: -97.807796 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -19.153 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -356.472455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.472455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.541759 (E_RNA) where: Base-Base interactions energy: -244.201 where: short stacking energy: -116.355 Base-Backbone interact. energy: -0.078 local terms energy: -112.262771 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -33.450 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: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -342.512341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.512341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.802777 (E_RNA) where: Base-Base interactions energy: -238.972 where: short stacking energy: -117.145 Base-Backbone interact. energy: -0.217 local terms energy: -103.613987 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -31.208 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: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -343.864394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.864394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.999614 (E_RNA) where: Base-Base interactions energy: -228.142 where: short stacking energy: -112.692 Base-Backbone interact. energy: -0.081 local terms energy: -115.776356 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -30.933 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -322.551603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.551603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.693655 (E_RNA) where: Base-Base interactions energy: -218.921 where: short stacking energy: -92.935 Base-Backbone interact. energy: -0.337 local terms energy: -103.435740 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -24.717 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -337.687098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.687098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.713785 (E_RNA) where: Base-Base interactions energy: -223.682 where: short stacking energy: -104.233 Base-Backbone interact. energy: -0.001 local terms energy: -114.030695 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -29.498 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: 63 Temperature: 1.150000 Total energy: -328.945707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.945707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.114491 (E_RNA) where: Base-Base interactions energy: -228.095 where: short stacking energy: -108.019 Base-Backbone interact. energy: -0.014 local terms energy: -101.005561 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -31.293 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -277.198736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.198736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.235835 (E_RNA) where: Base-Base interactions energy: -191.581 where: short stacking energy: -86.492 Base-Backbone interact. energy: -0.361 local terms energy: -85.294220 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -17.047 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: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -299.676763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.676763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.035842 (E_RNA) where: Base-Base interactions energy: -195.123 where: short stacking energy: -90.763 Base-Backbone interact. energy: -0.009 local terms energy: -104.903858 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -13.779 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -25.650 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -276.413578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.413578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.583326 (E_RNA) where: Base-Base interactions energy: -182.812 where: short stacking energy: -90.146 Base-Backbone interact. energy: 2.312 local terms energy: -96.082813 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -25.618 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -262.567264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.567264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.889687 (E_RNA) where: Base-Base interactions energy: -169.629 where: short stacking energy: -81.254 Base-Backbone interact. energy: 0.604 local terms energy: -93.864176 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -19.514 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: 64 Temperature: 0.900000 Total energy: -347.347515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.347515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.424180 (E_RNA) where: Base-Base interactions energy: -229.956 where: short stacking energy: -111.389 Base-Backbone interact. energy: -0.115 local terms energy: -117.353435 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -31.692 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: 64 Temperature: 0.950000 Total energy: -348.693216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.693216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.807019 (E_RNA) where: Base-Base interactions energy: -234.523 where: short stacking energy: -112.404 Base-Backbone interact. energy: -0.042 local terms energy: -114.242425 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -29.689 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -343.711633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.711633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.190861 (E_RNA) where: Base-Base interactions energy: -237.278 where: short stacking energy: -117.315 Base-Backbone interact. energy: -0.217 local terms energy: -106.696233 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -33.019 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -339.057172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.057172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.091690 (E_RNA) where: Base-Base interactions energy: -230.576 where: short stacking energy: -109.716 Base-Backbone interact. energy: -0.094 local terms energy: -108.421492 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -28.250 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: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -337.024761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.024761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.087889 (E_RNA) where: Base-Base interactions energy: -230.631 where: short stacking energy: -110.523 Base-Backbone interact. energy: -0.271 local terms energy: -106.185195 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -334.241478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.241478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.387871 (E_RNA) where: Base-Base interactions energy: -226.060 where: short stacking energy: -117.569 Base-Backbone interact. energy: 2.564 local terms energy: -110.891867 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -31.002 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -277.612828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.612828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.661961 (E_RNA) where: Base-Base interactions energy: -183.188 where: short stacking energy: -87.549 Base-Backbone interact. energy: -0.273 local terms energy: -94.201475 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -21.986 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: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -279.074066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.074066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.171407 (E_RNA) where: Base-Base interactions energy: -187.274 where: short stacking energy: -94.890 Base-Backbone interact. energy: -0.003 local terms energy: -91.894290 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -11.908 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -26.006 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -270.931848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.931848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.297924 (E_RNA) where: Base-Base interactions energy: -181.689 where: short stacking energy: -76.558 Base-Backbone interact. energy: -0.195 local terms energy: -89.413773 where: bonds (distance) C4'-P energy: -11.158 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -22.998 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -264.594176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.594176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.673145 (E_RNA) where: Base-Base interactions energy: -170.943 where: short stacking energy: -69.180 Base-Backbone interact. energy: -0.333 local terms energy: -93.397945 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -18.460 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: 65 Temperature: 0.900000 Total energy: -348.839961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.839961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.927690 (E_RNA) where: Base-Base interactions energy: -231.590 where: short stacking energy: -110.028 Base-Backbone interact. energy: -0.013 local terms energy: -117.324524 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -29.475 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -348.354123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.354123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.753589 (E_RNA) where: Base-Base interactions energy: -236.616 where: short stacking energy: -109.034 Base-Backbone interact. energy: -0.192 local terms energy: -111.945842 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -28.129 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -335.088855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.088855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.641313 (E_RNA) where: Base-Base interactions energy: -234.685 where: short stacking energy: -100.275 Base-Backbone interact. energy: -0.022 local terms energy: -100.933885 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -8.273 tors. eta vs tors. theta energy: -29.193 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -341.263541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.263541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.597236 (E_RNA) where: Base-Base interactions energy: -229.974 where: short stacking energy: -112.854 Base-Backbone interact. energy: -0.101 local terms energy: -111.522333 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -33.568 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -350.335204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.335204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.385243 (E_RNA) where: Base-Base interactions energy: -237.425 where: short stacking energy: -118.099 Base-Backbone interact. energy: 0.816 local terms energy: -113.776047 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -31.168 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: 65 Temperature: 1.150000 Total energy: -304.879561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.879561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.912493 (E_RNA) where: Base-Base interactions energy: -206.143 where: short stacking energy: -103.275 Base-Backbone interact. energy: -0.001 local terms energy: -98.769106 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -30.530 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: 65 Temperature: 1.200000 Total energy: -312.672731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.672731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.077234 (E_RNA) where: Base-Base interactions energy: -208.361 where: short stacking energy: -97.468 Base-Backbone interact. energy: -0.083 local terms energy: -104.633854 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -24.017 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -279.054110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.054110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.081809 (E_RNA) where: Base-Base interactions energy: -185.030 where: short stacking energy: -91.803 Base-Backbone interact. energy: -0.004 local terms energy: -94.047571 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -22.393 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: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -271.062198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.062198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.147813 (E_RNA) where: Base-Base interactions energy: -174.964 where: short stacking energy: -79.629 Base-Backbone interact. energy: -0.304 local terms energy: -95.879457 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -18.693 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: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -269.635387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.635387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.771017 (E_RNA) where: Base-Base interactions energy: -184.611 where: short stacking energy: -91.676 Base-Backbone interact. energy: -0.233 local terms energy: -84.926201 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -21.057 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: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -356.825407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.825407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.861255 (E_RNA) where: Base-Base interactions energy: -253.956 where: short stacking energy: -115.610 Base-Backbone interact. energy: -0.009 local terms energy: -102.896159 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -30.919 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: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -360.860736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.860736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.012867 (E_RNA) where: Base-Base interactions energy: -237.044 where: short stacking energy: -111.037 Base-Backbone interact. energy: -0.268 local terms energy: -123.701206 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -32.935 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -346.426844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.426844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.744362 (E_RNA) where: Base-Base interactions energy: -230.915 where: short stacking energy: -108.919 Base-Backbone interact. energy: -0.036 local terms energy: -115.792875 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -31.306 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -343.378282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.378282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.478184 (E_RNA) where: Base-Base interactions energy: -234.405 where: short stacking energy: -111.464 Base-Backbone interact. energy: -0.077 local terms energy: -108.996891 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -31.863 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -311.556490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.556490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.671321 (E_RNA) where: Base-Base interactions energy: -202.116 where: short stacking energy: -109.431 Base-Backbone interact. energy: -0.241 local terms energy: -109.314915 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -30.639 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: 66 Temperature: 1.150000 Total energy: -309.301635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.301635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.383321 (E_RNA) where: Base-Base interactions energy: -217.173 where: short stacking energy: -97.585 Base-Backbone interact. energy: 0.196 local terms energy: -92.407164 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -22.997 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: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -280.806641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.806641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.977213 (E_RNA) where: Base-Base interactions energy: -190.596 where: short stacking energy: -88.448 Base-Backbone interact. energy: -0.419 local terms energy: -89.962073 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: -22.152 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -304.541086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.541086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.580022 (E_RNA) where: Base-Base interactions energy: -213.017 where: short stacking energy: -95.132 Base-Backbone interact. energy: -0.114 local terms energy: -91.448538 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -24.356 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: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -273.042877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.042877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.050281 (E_RNA) where: Base-Base interactions energy: -179.201 where: short stacking energy: -77.854 Base-Backbone interact. energy: 0.846 local terms energy: -94.695806 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -23.260 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: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -262.941258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.941258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.226357 (E_RNA) where: Base-Base interactions energy: -170.275 where: short stacking energy: -79.011 Base-Backbone interact. energy: -0.007 local terms energy: -92.944137 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -21.657 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -365.341540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.341540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.547539 (E_RNA) where: Base-Base interactions energy: -244.786 where: short stacking energy: -122.526 Base-Backbone interact. energy: -0.010 local terms energy: -120.751810 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -348.389158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.389158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.406209 (E_RNA) where: Base-Base interactions energy: -233.191 where: short stacking energy: -109.075 Base-Backbone interact. energy: -0.010 local terms energy: -115.205202 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -31.402 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -338.020705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.020705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.161748 (E_RNA) where: Base-Base interactions energy: -228.598 where: short stacking energy: -100.333 Base-Backbone interact. energy: -0.808 local terms energy: -108.755578 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -30.886 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: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -331.281165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.281165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.581609 (E_RNA) where: Base-Base interactions energy: -231.522 where: short stacking energy: -111.735 Base-Backbone interact. energy: -0.005 local terms energy: -100.054746 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -30.462 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: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -340.014159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.014159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.703391 (E_RNA) where: Base-Base interactions energy: -236.475 where: short stacking energy: -111.014 Base-Backbone interact. energy: -0.030 local terms energy: -104.197662 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -29.159 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -292.898327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.898327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.898327 (E_RNA) where: Base-Base interactions energy: -196.968 where: short stacking energy: -87.087 Base-Backbone interact. energy: -0.656 local terms energy: -95.274036 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -22.054 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: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -307.439600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.439600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.441408 (E_RNA) where: Base-Base interactions energy: -211.708 where: short stacking energy: -98.633 Base-Backbone interact. energy: -0.030 local terms energy: -95.703371 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -23.471 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: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -305.614157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.614157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.716610 (E_RNA) where: Base-Base interactions energy: -211.400 where: short stacking energy: -92.953 Base-Backbone interact. energy: -0.004 local terms energy: -94.312850 where: bonds (distance) C4'-P energy: -11.332 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -27.415 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: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -274.089149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.089149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.169094 (E_RNA) where: Base-Base interactions energy: -188.880 where: short stacking energy: -83.232 Base-Backbone interact. energy: -0.628 local terms energy: -84.660540 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -12.027 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -21.643 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: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -254.362779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.362779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.560572 (E_RNA) where: Base-Base interactions energy: -170.650 where: short stacking energy: -77.919 Base-Backbone interact. energy: -1.786 local terms energy: -82.124910 where: bonds (distance) C4'-P energy: -10.996 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -22.768 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: 68 Temperature: 0.900000 Total energy: -366.458720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.458720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.616711 (E_RNA) where: Base-Base interactions energy: -247.756 where: short stacking energy: -122.558 Base-Backbone interact. energy: -0.007 local terms energy: -118.853921 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -31.635 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -358.332824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.332824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.379632 (E_RNA) where: Base-Base interactions energy: -248.825 where: short stacking energy: -118.274 Base-Backbone interact. energy: -0.020 local terms energy: -109.533882 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -33.113 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: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -350.224838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.224838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.224838 (E_RNA) where: Base-Base interactions energy: -235.595 where: short stacking energy: -110.327 Base-Backbone interact. energy: 0.348 local terms energy: -114.977945 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -29.262 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: 68 Temperature: 1.050000 Total energy: -329.977334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.977334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.244616 (E_RNA) where: Base-Base interactions energy: -224.788 where: short stacking energy: -108.115 Base-Backbone interact. energy: -0.012 local terms energy: -105.444754 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -28.539 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: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -316.664251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.664251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.990853 (E_RNA) where: Base-Base interactions energy: -217.332 where: short stacking energy: -103.278 Base-Backbone interact. energy: -0.007 local terms energy: -99.652018 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -32.075 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -321.062559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.062559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.160797 (E_RNA) where: Base-Base interactions energy: -226.748 where: short stacking energy: -99.102 Base-Backbone interact. energy: -0.843 local terms energy: -93.569908 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -24.243 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -302.803238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.803238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.147715 (E_RNA) where: Base-Base interactions energy: -199.320 where: short stacking energy: -88.814 Base-Backbone interact. energy: -0.041 local terms energy: -103.786571 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -27.183 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: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -309.644676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.644676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.151056 (E_RNA) where: Base-Base interactions energy: -208.341 where: short stacking energy: -97.407 Base-Backbone interact. energy: -0.167 local terms energy: -101.643602 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -30.850 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -279.130792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.130792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.319267 (E_RNA) where: Base-Base interactions energy: -190.162 where: short stacking energy: -86.489 Base-Backbone interact. energy: -0.151 local terms energy: -89.005846 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -23.311 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -271.534514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.534514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.858015 (E_RNA) where: Base-Base interactions energy: -188.060 where: short stacking energy: -91.754 Base-Backbone interact. energy: 0.071 local terms energy: -83.869260 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -12.869 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -20.137 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -365.126747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.126747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.331621 (E_RNA) where: Base-Base interactions energy: -246.022 where: short stacking energy: -117.933 Base-Backbone interact. energy: -0.012 local terms energy: -119.297929 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -33.914 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -353.788329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.788329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.825968 (E_RNA) where: Base-Base interactions energy: -235.130 where: short stacking energy: -115.443 Base-Backbone interact. energy: -0.269 local terms energy: -118.427403 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -353.022439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.022439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.259413 (E_RNA) where: Base-Base interactions energy: -236.284 where: short stacking energy: -114.103 Base-Backbone interact. energy: -0.036 local terms energy: -116.939332 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -32.345 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: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -336.300264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.300264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.612744 (E_RNA) where: Base-Base interactions energy: -225.235 where: short stacking energy: -111.968 Base-Backbone interact. energy: -0.001 local terms energy: -111.376415 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -32.353 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -325.908494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.908494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.009036 (E_RNA) where: Base-Base interactions energy: -223.891 where: short stacking energy: -102.912 Base-Backbone interact. energy: -0.346 local terms energy: -101.771723 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -28.516 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: 69 Temperature: 1.150000 Total energy: -302.182605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.182605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.754536 (E_RNA) where: Base-Base interactions energy: -196.177 where: short stacking energy: -102.728 Base-Backbone interact. energy: -0.591 local terms energy: -105.986077 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -32.454 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -299.214167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.214167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.306627 (E_RNA) where: Base-Base interactions energy: -198.891 where: short stacking energy: -87.151 Base-Backbone interact. energy: -0.048 local terms energy: -100.367936 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -23.406 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: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -287.164032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.164032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.035980 (E_RNA) where: Base-Base interactions energy: -197.014 where: short stacking energy: -89.128 Base-Backbone interact. energy: -0.167 local terms energy: -90.855587 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -22.605 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -282.360013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.360013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.569942 (E_RNA) where: Base-Base interactions energy: -188.559 where: short stacking energy: -91.391 Base-Backbone interact. energy: 1.138 local terms energy: -95.149743 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -22.547 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: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -256.385871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.385871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.489706 (E_RNA) where: Base-Base interactions energy: -166.067 where: short stacking energy: -72.416 Base-Backbone interact. energy: -0.120 local terms energy: -90.303030 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -17.817 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: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -366.067125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.067125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.095971 (E_RNA) where: Base-Base interactions energy: -243.860 where: short stacking energy: -119.392 Base-Backbone interact. energy: -0.000 local terms energy: -122.235555 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -35.418 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: 70 Temperature: 0.950000 Total energy: -361.159253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.159253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.395278 (E_RNA) where: Base-Base interactions energy: -244.803 where: short stacking energy: -115.356 Base-Backbone interact. energy: -0.011 local terms energy: -116.581796 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -31.818 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -344.738875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.738875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.145089 (E_RNA) where: Base-Base interactions energy: -236.299 where: short stacking energy: -120.170 Base-Backbone interact. energy: -0.003 local terms energy: -108.842883 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -32.121 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -348.541037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.541037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.555092 (E_RNA) where: Base-Base interactions energy: -241.632 where: short stacking energy: -103.505 Base-Backbone interact. energy: -0.099 local terms energy: -106.824313 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -27.117 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: 70 Temperature: 1.100000 Total energy: -325.629130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.629130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.818700 (E_RNA) where: Base-Base interactions energy: -229.017 where: short stacking energy: -105.006 Base-Backbone interact. energy: 1.040 local terms energy: -97.841715 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -28.560 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -306.283047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.283047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.373388 (E_RNA) where: Base-Base interactions energy: -209.120 where: short stacking energy: -97.802 Base-Backbone interact. energy: -0.322 local terms energy: -96.932230 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -27.148 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -274.093982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.093982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.146501 (E_RNA) where: Base-Base interactions energy: -179.725 where: short stacking energy: -84.435 Base-Backbone interact. energy: -1.152 local terms energy: -93.269058 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -18.716 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: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -312.730771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.730771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.822190 (E_RNA) where: Base-Base interactions energy: -228.472 where: short stacking energy: -101.143 Base-Backbone interact. energy: -0.205 local terms energy: -84.145936 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -23.049 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: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -274.320955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.320955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.411002 (E_RNA) where: Base-Base interactions energy: -181.414 where: short stacking energy: -94.636 Base-Backbone interact. energy: -0.101 local terms energy: -92.895774 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -26.394 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: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -271.507284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.507284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.660319 (E_RNA) where: Base-Base interactions energy: -197.679 where: short stacking energy: -85.467 Base-Backbone interact. energy: -0.141 local terms energy: -73.840341 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -12.322 flat angles C4'-P-C4' energy: -11.749 flat angles P-C4'-P energy: -6.047 tors. eta vs tors. theta energy: -26.090 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: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -352.994983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.994983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.994983 (E_RNA) where: Base-Base interactions energy: -242.998 where: short stacking energy: -119.534 Base-Backbone interact. energy: -0.290 local terms energy: -109.706419 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -28.002 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: 71 Temperature: 0.950000 Total energy: -366.683794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.683794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.697711 (E_RNA) where: Base-Base interactions energy: -244.860 where: short stacking energy: -124.063 Base-Backbone interact. energy: -0.010 local terms energy: -121.826825 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -34.416 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -341.262347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.262347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.426932 (E_RNA) where: Base-Base interactions energy: -237.813 where: short stacking energy: -117.590 Base-Backbone interact. energy: -0.127 local terms energy: -103.487170 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -348.675679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.675679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.697792 (E_RNA) where: Base-Base interactions energy: -235.934 where: short stacking energy: -111.205 Base-Backbone interact. energy: -0.082 local terms energy: -112.681356 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -33.103 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: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -338.213489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.213489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.279117 (E_RNA) where: Base-Base interactions energy: -230.708 where: short stacking energy: -115.086 Base-Backbone interact. energy: -0.033 local terms energy: -107.537786 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -30.316 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -277.219657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.219657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.219657 (E_RNA) where: Base-Base interactions energy: -178.017 where: short stacking energy: -85.540 Base-Backbone interact. energy: -0.291 local terms energy: -98.911060 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -23.295 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: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -296.273403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.273403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.521051 (E_RNA) where: Base-Base interactions energy: -200.228 where: short stacking energy: -87.144 Base-Backbone interact. energy: -0.216 local terms energy: -96.077083 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -20.868 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -308.033625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.033625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.067628 (E_RNA) where: Base-Base interactions energy: -208.509 where: short stacking energy: -94.853 Base-Backbone interact. energy: -0.015 local terms energy: -99.543119 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -28.316 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: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -267.902469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.902469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.988445 (E_RNA) where: Base-Base interactions energy: -187.094 where: short stacking energy: -83.660 Base-Backbone interact. energy: 0.074 local terms energy: -80.968463 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -20.339 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: 71 Temperature: 1.350000 Total energy: -297.901450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.901450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.949977 (E_RNA) where: Base-Base interactions energy: -203.805 where: short stacking energy: -98.606 Base-Backbone interact. energy: -0.286 local terms energy: -93.858727 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -26.057 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: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -370.448084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.448084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.525099 (E_RNA) where: Base-Base interactions energy: -245.159 where: short stacking energy: -122.686 Base-Backbone interact. energy: -0.003 local terms energy: -125.363249 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -33.485 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: 72 Temperature: 0.950000 Total energy: -366.016233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.016233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.366495 (E_RNA) where: Base-Base interactions energy: -250.441 where: short stacking energy: -124.142 Base-Backbone interact. energy: -0.022 local terms energy: -115.903226 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -30.611 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -347.571900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.571900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.636564 (E_RNA) where: Base-Base interactions energy: -224.778 where: short stacking energy: -107.236 Base-Backbone interact. energy: -0.309 local terms energy: -122.549924 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -28.819 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: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -340.982582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.982582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.000887 (E_RNA) where: Base-Base interactions energy: -234.771 where: short stacking energy: -112.267 Base-Backbone interact. energy: -0.526 local terms energy: -105.704593 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -31.825 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: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -342.760428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.760428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.799514 (E_RNA) where: Base-Base interactions energy: -230.861 where: short stacking energy: -114.290 Base-Backbone interact. energy: -0.006 local terms energy: -111.932228 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -33.943 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -301.828987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.828987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.923503 (E_RNA) where: Base-Base interactions energy: -201.741 where: short stacking energy: -104.629 Base-Backbone interact. energy: -0.002 local terms energy: -100.181003 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -6.313 tors. eta vs tors. theta energy: -31.443 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: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -309.183384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.183384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.274489 (E_RNA) where: Base-Base interactions energy: -213.452 where: short stacking energy: -89.458 Base-Backbone interact. energy: -0.096 local terms energy: -95.726906 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -25.532 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: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -275.847797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.847797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.906948 (E_RNA) where: Base-Base interactions energy: -182.418 where: short stacking energy: -89.189 Base-Backbone interact. energy: -0.083 local terms energy: -93.405527 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -24.220 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: 72 Temperature: 1.300000 Total energy: -267.457221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.457221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.665949 (E_RNA) where: Base-Base interactions energy: -171.561 where: short stacking energy: -81.598 Base-Backbone interact. energy: -0.205 local terms energy: -95.899142 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -25.775 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -282.340728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.340728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.413737 (E_RNA) where: Base-Base interactions energy: -196.763 where: short stacking energy: -93.785 Base-Backbone interact. energy: 1.970 local terms energy: -87.620378 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -22.795 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: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -360.340606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.340606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.452861 (E_RNA) where: Base-Base interactions energy: -243.617 where: short stacking energy: -122.511 Base-Backbone interact. energy: -0.033 local terms energy: -116.803561 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -34.622 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: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -347.470631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.470631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.624291 (E_RNA) where: Base-Base interactions energy: -234.253 where: short stacking energy: -113.577 Base-Backbone interact. energy: -0.002 local terms energy: -113.369580 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -368.672766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.672766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.822238 (E_RNA) where: Base-Base interactions energy: -245.846 where: short stacking energy: -123.166 Base-Backbone interact. energy: -0.007 local terms energy: -122.969015 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -34.202 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -331.998197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.998197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.159038 (E_RNA) where: Base-Base interactions energy: -229.393 where: short stacking energy: -102.384 Base-Backbone interact. energy: -0.353 local terms energy: -102.413035 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -28.616 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: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -331.117501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.117501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.135239 (E_RNA) where: Base-Base interactions energy: -231.416 where: short stacking energy: -111.335 Base-Backbone interact. energy: -0.001 local terms energy: -99.719035 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -32.669 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: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -321.574032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.574032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.169910 (E_RNA) where: Base-Base interactions energy: -220.337 where: short stacking energy: -112.259 Base-Backbone interact. energy: -0.028 local terms energy: -101.805316 where: bonds (distance) C4'-P energy: -10.373 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -32.172 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -296.899713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.899713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.979360 (E_RNA) where: Base-Base interactions energy: -204.125 where: short stacking energy: -107.598 Base-Backbone interact. energy: -0.054 local terms energy: -92.800250 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -25.686 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -276.070848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.070848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.176476 (E_RNA) where: Base-Base interactions energy: -178.183 where: short stacking energy: -66.869 Base-Backbone interact. energy: -0.120 local terms energy: -97.873553 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -19.104 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: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -259.765138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.765138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.014595 (E_RNA) where: Base-Base interactions energy: -180.788 where: short stacking energy: -82.804 Base-Backbone interact. energy: 0.690 local terms energy: -79.917005 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -12.496 flat angles P-C4'-P energy: -4.014 tors. eta vs tors. theta energy: -18.810 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -249.620134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.620134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.703181 (E_RNA) where: Base-Base interactions energy: -178.399 where: short stacking energy: -78.815 Base-Backbone interact. energy: 0.381 local terms energy: -71.685180 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -7.992 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -14.333 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: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -355.518880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.518880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.671363 (E_RNA) where: Base-Base interactions energy: -241.311 where: short stacking energy: -114.044 Base-Backbone interact. energy: -0.073 local terms energy: -114.287540 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -30.893 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -353.098913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.098913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.226321 (E_RNA) where: Base-Base interactions energy: -234.558 where: short stacking energy: -115.860 Base-Backbone interact. energy: -0.059 local terms energy: -118.609434 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -30.832 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: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -351.256490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.256490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.435650 (E_RNA) where: Base-Base interactions energy: -247.973 where: short stacking energy: -118.074 Base-Backbone interact. energy: -0.005 local terms energy: -103.457659 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -31.242 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: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -341.531885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.531885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.532897 (E_RNA) where: Base-Base interactions energy: -238.262 where: short stacking energy: -108.133 Base-Backbone interact. energy: 0.030 local terms energy: -103.301179 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -26.664 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: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -337.324199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.324199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.365654 (E_RNA) where: Base-Base interactions energy: -219.981 where: short stacking energy: -100.813 Base-Backbone interact. energy: -0.015 local terms energy: -117.369212 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -30.899 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -318.127268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.127268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.592608 (E_RNA) where: Base-Base interactions energy: -220.298 where: short stacking energy: -92.402 Base-Backbone interact. energy: -0.018 local terms energy: -98.275753 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -25.751 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -315.481757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.481757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.816156 (E_RNA) where: Base-Base interactions energy: -222.315 where: short stacking energy: -102.510 Base-Backbone interact. energy: -0.614 local terms energy: -92.887270 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -25.640 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: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -283.361192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.361192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.627178 (E_RNA) where: Base-Base interactions energy: -187.883 where: short stacking energy: -97.854 Base-Backbone interact. energy: -0.005 local terms energy: -95.739219 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -28.135 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -282.446797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.446797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.521759 (E_RNA) where: Base-Base interactions energy: -191.878 where: short stacking energy: -89.959 Base-Backbone interact. energy: -0.348 local terms energy: -90.295297 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -21.308 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: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -254.685513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.685513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.826644 (E_RNA) where: Base-Base interactions energy: -170.492 where: short stacking energy: -80.655 Base-Backbone interact. energy: -0.187 local terms energy: -84.147379 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -18.949 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: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -353.930798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.930798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.957059 (E_RNA) where: Base-Base interactions energy: -233.434 where: short stacking energy: -112.483 Base-Backbone interact. energy: -0.006 local terms energy: -120.516804 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -34.391 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: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -352.741970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.741970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.792695 (E_RNA) where: Base-Base interactions energy: -236.633 where: short stacking energy: -112.715 Base-Backbone interact. energy: -0.047 local terms energy: -116.113304 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -32.273 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: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -348.329981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.329981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.453763 (E_RNA) where: Base-Base interactions energy: -240.858 where: short stacking energy: -104.233 Base-Backbone interact. energy: -0.086 local terms energy: -107.509865 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -29.331 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -335.985158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.985158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.128675 (E_RNA) where: Base-Base interactions energy: -227.663 where: short stacking energy: -99.692 Base-Backbone interact. energy: -0.022 local terms energy: -108.444640 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -29.419 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: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -332.028303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.028303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.135437 (E_RNA) where: Base-Base interactions energy: -232.294 where: short stacking energy: -106.161 Base-Backbone interact. energy: -0.195 local terms energy: -99.646030 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -14.738 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -24.787 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -313.849194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.849194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.870905 (E_RNA) where: Base-Base interactions energy: -220.395 where: short stacking energy: -95.545 Base-Backbone interact. energy: -0.212 local terms energy: -93.264185 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -25.654 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: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -315.720131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.720131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.793008 (E_RNA) where: Base-Base interactions energy: -216.600 where: short stacking energy: -108.453 Base-Backbone interact. energy: -0.401 local terms energy: -98.792622 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -29.275 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -265.015291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.015291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.015291 (E_RNA) where: Base-Base interactions energy: -175.949 where: short stacking energy: -80.215 Base-Backbone interact. energy: -0.354 local terms energy: -88.711950 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -16.895 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: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -280.619040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.619040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.686792 (E_RNA) where: Base-Base interactions energy: -181.718 where: short stacking energy: -85.387 Base-Backbone interact. energy: -0.419 local terms energy: -98.549962 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -23.076 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: 10, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -268.699313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.699313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.827177 (E_RNA) where: Base-Base interactions energy: -181.344 where: short stacking energy: -87.176 Base-Backbone interact. energy: -0.026 local terms energy: -87.456774 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -21.814 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: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -350.773929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.773929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.875324 (E_RNA) where: Base-Base interactions energy: -240.397 where: short stacking energy: -114.137 Base-Backbone interact. energy: -0.122 local terms energy: -110.356491 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -30.601 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: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -350.417513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.417513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.740377 (E_RNA) where: Base-Base interactions energy: -233.501 where: short stacking energy: -106.568 Base-Backbone interact. energy: -0.373 local terms energy: -116.866203 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -27.276 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: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -352.133640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.133640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.214270 (E_RNA) where: Base-Base interactions energy: -248.892 where: short stacking energy: -110.102 Base-Backbone interact. energy: -0.040 local terms energy: -103.282083 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -25.501 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: 76 Temperature: 1.050000 Total energy: -336.501689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.501689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.526939 (E_RNA) where: Base-Base interactions energy: -235.279 where: short stacking energy: -106.191 Base-Backbone interact. energy: 0.187 local terms energy: -101.435571 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -30.312 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: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -331.414895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.414895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.626235 (E_RNA) where: Base-Base interactions energy: -224.707 where: short stacking energy: -102.856 Base-Backbone interact. energy: -0.186 local terms energy: -106.733546 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -28.724 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: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -327.685706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.685706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.785262 (E_RNA) where: Base-Base interactions energy: -225.187 where: short stacking energy: -106.071 Base-Backbone interact. energy: -0.076 local terms energy: -102.522830 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -32.955 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -281.278203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.278203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.518907 (E_RNA) where: Base-Base interactions energy: -189.834 where: short stacking energy: -91.390 Base-Backbone interact. energy: -0.165 local terms energy: -91.520067 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -21.649 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: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -282.182761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.182761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.367922 (E_RNA) where: Base-Base interactions energy: -187.891 where: short stacking energy: -91.366 Base-Backbone interact. energy: 1.976 local terms energy: -96.453027 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -23.567 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: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -266.403490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.403490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.444734 (E_RNA) where: Base-Base interactions energy: -191.252 where: short stacking energy: -78.975 Base-Backbone interact. energy: 1.940 local terms energy: -77.132019 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -15.824 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: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -266.973872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.973872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.115604 (E_RNA) where: Base-Base interactions energy: -182.386 where: short stacking energy: -85.422 Base-Backbone interact. energy: -0.273 local terms energy: -84.457038 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -6.890 tors. eta vs tors. theta energy: -18.279 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -365.137030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.137030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.137030 (E_RNA) where: Base-Base interactions energy: -242.862 where: short stacking energy: -122.059 Base-Backbone interact. energy: -0.008 local terms energy: -122.266782 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -36.153 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: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -357.128016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.128016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.138006 (E_RNA) where: Base-Base interactions energy: -244.628 where: short stacking energy: -110.301 Base-Backbone interact. energy: -0.036 local terms energy: -112.474133 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -28.342 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -347.311966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.311966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.563595 (E_RNA) where: Base-Base interactions energy: -238.915 where: short stacking energy: -113.341 Base-Backbone interact. energy: -0.030 local terms energy: -108.618912 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -33.365 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: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -336.907125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.907125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.013688 (E_RNA) where: Base-Base interactions energy: -218.591 where: short stacking energy: -102.230 Base-Backbone interact. energy: -0.016 local terms energy: -118.407184 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -31.639 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -317.252227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.252227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.276087 (E_RNA) where: Base-Base interactions energy: -216.711 where: short stacking energy: -103.343 Base-Backbone interact. energy: 0.801 local terms energy: -101.366062 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -26.589 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: 77 Temperature: 1.150000 Total energy: -309.597088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.597088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.678022 (E_RNA) where: Base-Base interactions energy: -206.453 where: short stacking energy: -104.982 Base-Backbone interact. energy: -0.213 local terms energy: -103.011559 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -30.034 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: 77 Temperature: 1.200000 Total energy: -323.924502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.924502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.049600 (E_RNA) where: Base-Base interactions energy: -225.504 where: short stacking energy: -101.244 Base-Backbone interact. energy: -0.532 local terms energy: -98.014220 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -23.992 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -280.201289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.201289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.268356 (E_RNA) where: Base-Base interactions energy: -184.445 where: short stacking energy: -88.138 Base-Backbone interact. energy: 0.717 local terms energy: -96.539888 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -23.584 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: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -292.399839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.399839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.412675 (E_RNA) where: Base-Base interactions energy: -200.610 where: short stacking energy: -90.752 Base-Backbone interact. energy: -0.112 local terms energy: -91.690924 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -23.119 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: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -268.457489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.457489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.503521 (E_RNA) where: Base-Base interactions energy: -191.274 where: short stacking energy: -87.334 Base-Backbone interact. energy: -0.078 local terms energy: -77.151829 where: bonds (distance) C4'-P energy: -11.611 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -4.416 tors. eta vs tors. theta energy: -23.170 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: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -356.627145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.627145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.661919 (E_RNA) where: Base-Base interactions energy: -239.594 where: short stacking energy: -112.131 Base-Backbone interact. energy: -0.312 local terms energy: -116.755595 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -32.896 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: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -357.435229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.435229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.435229 (E_RNA) where: Base-Base interactions energy: -241.855 where: short stacking energy: -116.228 Base-Backbone interact. energy: -0.021 local terms energy: -115.558952 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -33.378 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: 78 Temperature: 1.000000 Total energy: -345.847606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.847606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.956527 (E_RNA) where: Base-Base interactions energy: -230.659 where: short stacking energy: -107.594 Base-Backbone interact. energy: -0.630 local terms energy: -114.667592 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -30.094 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: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -331.217774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.217774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.244716 (E_RNA) where: Base-Base interactions energy: -223.761 where: short stacking energy: -108.929 Base-Backbone interact. energy: -0.091 local terms energy: -107.393404 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -28.211 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: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -319.218785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.218785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.304234 (E_RNA) where: Base-Base interactions energy: -211.956 where: short stacking energy: -115.060 Base-Backbone interact. energy: -0.076 local terms energy: -107.272305 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -32.290 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: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -320.493465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.493465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.649871 (E_RNA) where: Base-Base interactions energy: -223.003 where: short stacking energy: -95.607 Base-Backbone interact. energy: -0.073 local terms energy: -97.573545 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -28.467 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: 78 Temperature: 1.200000 Total energy: -302.684716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.684716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.193664 (E_RNA) where: Base-Base interactions energy: -205.806 where: short stacking energy: -93.344 Base-Backbone interact. energy: -1.075 local terms energy: -96.312935 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -20.253 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -284.984781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.984781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.037639 (E_RNA) where: Base-Base interactions energy: -188.691 where: short stacking energy: -94.640 Base-Backbone interact. energy: -0.096 local terms energy: -96.250807 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -21.133 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: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -271.135531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.135531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.173932 (E_RNA) where: Base-Base interactions energy: -180.307 where: short stacking energy: -78.100 Base-Backbone interact. energy: -0.616 local terms energy: -90.250883 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -20.185 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -276.272182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.272182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.662113 (E_RNA) where: Base-Base interactions energy: -182.814 where: short stacking energy: -82.153 Base-Backbone interact. energy: -0.030 local terms energy: -93.817605 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -20.351 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: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -368.026603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.026603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.086341 (E_RNA) where: Base-Base interactions energy: -254.778 where: short stacking energy: -122.172 Base-Backbone interact. energy: -0.002 local terms energy: -113.307051 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -30.953 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: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -358.956040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.956040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.289857 (E_RNA) where: Base-Base interactions energy: -247.957 where: short stacking energy: -116.989 Base-Backbone interact. energy: -0.014 local terms energy: -111.319170 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -33.136 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -340.933680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.933680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.169674 (E_RNA) where: Base-Base interactions energy: -236.943 where: short stacking energy: -111.292 Base-Backbone interact. energy: -0.124 local terms energy: -104.102639 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -28.559 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -338.660909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.660909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.680072 (E_RNA) where: Base-Base interactions energy: -228.100 where: short stacking energy: -92.160 Base-Backbone interact. energy: -0.341 local terms energy: -110.239503 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -26.922 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: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -327.443287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.443287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.487723 (E_RNA) where: Base-Base interactions energy: -209.013 where: short stacking energy: -105.353 Base-Backbone interact. energy: -0.001 local terms energy: -118.473800 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -33.299 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: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -317.730149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.730149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.785352 (E_RNA) where: Base-Base interactions energy: -211.871 where: short stacking energy: -96.250 Base-Backbone interact. energy: -0.097 local terms energy: -105.817459 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -30.922 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -294.198212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.198212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.473856 (E_RNA) where: Base-Base interactions energy: -194.201 where: short stacking energy: -97.320 Base-Backbone interact. energy: 0.632 local terms energy: -100.904635 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -23.752 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: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -264.821996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.821996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.977819 (E_RNA) where: Base-Base interactions energy: -177.378 where: short stacking energy: -75.126 Base-Backbone interact. energy: -0.076 local terms energy: -87.524576 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -17.676 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -286.940083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.940083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.004852 (E_RNA) where: Base-Base interactions energy: -184.167 where: short stacking energy: -84.861 Base-Backbone interact. energy: -0.212 local terms energy: -102.625344 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -26.340 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: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -268.278645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.278645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.278645 (E_RNA) where: Base-Base interactions energy: -179.054 where: short stacking energy: -73.304 Base-Backbone interact. energy: -1.118 local terms energy: -88.105848 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -18.145 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: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -362.903699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.903699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.188789 (E_RNA) where: Base-Base interactions energy: -244.531 where: short stacking energy: -118.336 Base-Backbone interact. energy: -0.049 local terms energy: -118.608365 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -33.276 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -366.735250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.735250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.993701 (E_RNA) where: Base-Base interactions energy: -256.131 where: short stacking energy: -116.637 Base-Backbone interact. energy: -0.023 local terms energy: -110.839488 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -31.096 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: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -350.952885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.952885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.407170 (E_RNA) where: Base-Base interactions energy: -236.808 where: short stacking energy: -103.135 Base-Backbone interact. energy: -0.001 local terms energy: -114.598170 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -32.760 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: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -348.310505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.310505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.374097 (E_RNA) where: Base-Base interactions energy: -239.320 where: short stacking energy: -112.546 Base-Backbone interact. energy: -0.135 local terms energy: -108.918782 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -28.846 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: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -330.599100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.599100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.616560 (E_RNA) where: Base-Base interactions energy: -226.486 where: short stacking energy: -107.241 Base-Backbone interact. energy: -0.284 local terms energy: -103.847067 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -30.176 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: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -308.659641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.659641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.684147 (E_RNA) where: Base-Base interactions energy: -211.963 where: short stacking energy: -97.101 Base-Backbone interact. energy: -0.071 local terms energy: -96.650996 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -24.413 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: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -313.251693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.251693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.531778 (E_RNA) where: Base-Base interactions energy: -213.229 where: short stacking energy: -92.879 Base-Backbone interact. energy: 1.249 local terms energy: -102.551612 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -27.141 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -281.382288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.382288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.392262 (E_RNA) where: Base-Base interactions energy: -195.018 where: short stacking energy: -93.970 Base-Backbone interact. energy: 0.373 local terms energy: -86.747704 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -4.572 tors. eta vs tors. theta energy: -24.316 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: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -255.981473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.981473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.091102 (E_RNA) where: Base-Base interactions energy: -175.670 where: short stacking energy: -75.726 Base-Backbone interact. energy: -0.353 local terms energy: -80.068335 where: bonds (distance) C4'-P energy: -10.289 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -13.815 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -274.677151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.677151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.205643 (E_RNA) where: Base-Base interactions energy: -182.225 where: short stacking energy: -75.674 Base-Backbone interact. energy: -0.478 local terms energy: -92.502558 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -19.891 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -369.165098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.165098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.363996 (E_RNA) where: Base-Base interactions energy: -252.506 where: short stacking energy: -114.996 Base-Backbone interact. energy: -0.342 local terms energy: -116.516378 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -30.133 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -360.647324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.647324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.816862 (E_RNA) where: Base-Base interactions energy: -245.563 where: short stacking energy: -113.727 Base-Backbone interact. energy: -0.347 local terms energy: -114.906909 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -31.048 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: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -352.341268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.341268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.859020 (E_RNA) where: Base-Base interactions energy: -243.054 where: short stacking energy: -118.366 Base-Backbone interact. energy: -0.005 local terms energy: -109.800301 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -33.676 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -337.883125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.883125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.075993 (E_RNA) where: Base-Base interactions energy: -225.641 where: short stacking energy: -112.094 Base-Backbone interact. energy: -0.001 local terms energy: -112.433235 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -30.707 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: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -340.382054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.382054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.434569 (E_RNA) where: Base-Base interactions energy: -228.851 where: short stacking energy: -113.407 Base-Backbone interact. energy: -0.057 local terms energy: -111.525879 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -31.622 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: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -324.506113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.506113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.642317 (E_RNA) where: Base-Base interactions energy: -218.294 where: short stacking energy: -100.239 Base-Backbone interact. energy: 2.829 local terms energy: -109.177500 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -31.160 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: 81 Temperature: 1.200000 Total energy: -300.899102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.899102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.153280 (E_RNA) where: Base-Base interactions energy: -205.921 where: short stacking energy: -89.431 Base-Backbone interact. energy: -0.049 local terms energy: -95.182663 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -25.463 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: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -283.647604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.647604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.773729 (E_RNA) where: Base-Base interactions energy: -190.863 where: short stacking energy: -88.890 Base-Backbone interact. energy: -0.149 local terms energy: -92.761999 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -12.727 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -23.891 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: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -292.648754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.648754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.136037 (E_RNA) where: Base-Base interactions energy: -195.851 where: short stacking energy: -85.960 Base-Backbone interact. energy: -0.699 local terms energy: -96.586062 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -20.606 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -252.031311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.031311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.041925 (E_RNA) where: Base-Base interactions energy: -181.837 where: short stacking energy: -78.715 Base-Backbone interact. energy: -1.317 local terms energy: -68.887694 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -3.862 tors. eta vs tors. theta energy: -16.753 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: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -361.069351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.069351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.287841 (E_RNA) where: Base-Base interactions energy: -244.519 where: short stacking energy: -115.731 Base-Backbone interact. energy: -0.010 local terms energy: -116.759209 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -31.444 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: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -351.005796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.005796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.361327 (E_RNA) where: Base-Base interactions energy: -235.593 where: short stacking energy: -117.351 Base-Backbone interact. energy: -0.001 local terms energy: -115.768165 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -32.209 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: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -347.507960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.507960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.666399 (E_RNA) where: Base-Base interactions energy: -233.299 where: short stacking energy: -112.959 Base-Backbone interact. energy: -0.313 local terms energy: -114.053787 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -30.798 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -342.583319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.583319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.645470 (E_RNA) where: Base-Base interactions energy: -232.530 where: short stacking energy: -108.947 Base-Backbone interact. energy: -0.091 local terms energy: -110.025045 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -31.287 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -311.835474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.835474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.974850 (E_RNA) where: Base-Base interactions energy: -219.428 where: short stacking energy: -100.964 Base-Backbone interact. energy: -0.110 local terms energy: -92.436746 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -20.197 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -329.071805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.071805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.201760 (E_RNA) where: Base-Base interactions energy: -225.708 where: short stacking energy: -104.233 Base-Backbone interact. energy: -0.053 local terms energy: -103.441203 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -28.411 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -289.556742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.556742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.718204 (E_RNA) where: Base-Base interactions energy: -202.536 where: short stacking energy: -87.202 Base-Backbone interact. energy: -0.315 local terms energy: -86.867480 where: bonds (distance) C4'-P energy: -11.262 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -23.971 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -288.171616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.171616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.411419 (E_RNA) where: Base-Base interactions energy: -191.114 where: short stacking energy: -89.698 Base-Backbone interact. energy: 0.237 local terms energy: -97.534458 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -24.536 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: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -279.185368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.185368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.509866 (E_RNA) where: Base-Base interactions energy: -184.586 where: short stacking energy: -93.742 Base-Backbone interact. energy: -0.023 local terms energy: -94.901279 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -23.201 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -262.590374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.590374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.889999 (E_RNA) where: Base-Base interactions energy: -183.424 where: short stacking energy: -90.048 Base-Backbone interact. energy: -0.107 local terms energy: -79.359054 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -9.536 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -21.886 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: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -365.766364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.766364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.813801 (E_RNA) where: Base-Base interactions energy: -251.062 where: short stacking energy: -111.773 Base-Backbone interact. energy: -0.009 local terms energy: -114.743087 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -30.732 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: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -340.870080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.870080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.970933 (E_RNA) where: Base-Base interactions energy: -228.524 where: short stacking energy: -106.562 Base-Backbone interact. energy: -0.174 local terms energy: -112.272790 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -28.540 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: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -355.986019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.986019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.302650 (E_RNA) where: Base-Base interactions energy: -243.358 where: short stacking energy: -118.157 Base-Backbone interact. energy: -0.016 local terms energy: -112.928699 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -32.083 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -327.727847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.727847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.785610 (E_RNA) where: Base-Base interactions energy: -228.650 where: short stacking energy: -104.265 Base-Backbone interact. energy: -0.109 local terms energy: -99.026709 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -28.093 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: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -339.985257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.985257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.022764 (E_RNA) where: Base-Base interactions energy: -226.856 where: short stacking energy: -105.808 Base-Backbone interact. energy: -0.065 local terms energy: -113.102454 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -33.411 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: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -322.835833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.835833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.907642 (E_RNA) where: Base-Base interactions energy: -224.459 where: short stacking energy: -100.171 Base-Backbone interact. energy: -0.215 local terms energy: -98.233591 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -28.022 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: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -294.696451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.696451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.950795 (E_RNA) where: Base-Base interactions energy: -198.056 where: short stacking energy: -101.482 Base-Backbone interact. energy: -0.000 local terms energy: -96.894610 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -30.775 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: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -308.643442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.643442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.735799 (E_RNA) where: Base-Base interactions energy: -213.447 where: short stacking energy: -97.275 Base-Backbone interact. energy: -0.127 local terms energy: -95.162054 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -25.867 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -274.831119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.831119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.932869 (E_RNA) where: Base-Base interactions energy: -181.864 where: short stacking energy: -84.892 Base-Backbone interact. energy: 0.139 local terms energy: -93.208258 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -21.211 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: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -274.959072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.959072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.964456 (E_RNA) where: Base-Base interactions energy: -177.481 where: short stacking energy: -80.742 Base-Backbone interact. energy: -0.514 local terms energy: -96.969737 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -22.736 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: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -361.380215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.380215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.440226 (E_RNA) where: Base-Base interactions energy: -240.364 where: short stacking energy: -115.527 Base-Backbone interact. energy: -0.040 local terms energy: -121.036236 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -338.803496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.803496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.823827 (E_RNA) where: Base-Base interactions energy: -225.384 where: short stacking energy: -116.296 Base-Backbone interact. energy: -0.100 local terms energy: -113.339835 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -31.747 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: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -346.324494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.324494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.617428 (E_RNA) where: Base-Base interactions energy: -229.679 where: short stacking energy: -111.409 Base-Backbone interact. energy: -0.005 local terms energy: -116.932716 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -31.938 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: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -321.764021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.764021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.881000 (E_RNA) where: Base-Base interactions energy: -218.730 where: short stacking energy: -100.038 Base-Backbone interact. energy: -0.293 local terms energy: -102.857562 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -23.247 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -331.049540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.049540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.146338 (E_RNA) where: Base-Base interactions energy: -215.266 where: short stacking energy: -95.946 Base-Backbone interact. energy: 0.103 local terms energy: -115.982566 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -30.512 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: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -309.323489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.323489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.364961 (E_RNA) where: Base-Base interactions energy: -202.031 where: short stacking energy: -92.059 Base-Backbone interact. energy: 2.065 local terms energy: -109.399335 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -25.133 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: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -312.277911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.277911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.463538 (E_RNA) where: Base-Base interactions energy: -215.342 where: short stacking energy: -101.550 Base-Backbone interact. energy: -0.037 local terms energy: -97.084235 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -31.139 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -289.326833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.326833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.636851 (E_RNA) where: Base-Base interactions energy: -194.520 where: short stacking energy: -90.325 Base-Backbone interact. energy: -0.177 local terms energy: -94.939130 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -268.666104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.666104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.682325 (E_RNA) where: Base-Base interactions energy: -189.395 where: short stacking energy: -88.368 Base-Backbone interact. energy: -0.661 local terms energy: -78.626404 where: bonds (distance) C4'-P energy: -9.942 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -23.462 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: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -266.442387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.442387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.527198 (E_RNA) where: Base-Base interactions energy: -178.650 where: short stacking energy: -83.467 Base-Backbone interact. energy: -0.552 local terms energy: -87.325019 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -6.339 tors. eta vs tors. theta energy: -25.992 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: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -362.145725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.145725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.222302 (E_RNA) where: Base-Base interactions energy: -248.045 where: short stacking energy: -122.836 Base-Backbone interact. energy: -0.002 local terms energy: -114.175013 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -30.260 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: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -348.348715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.348715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.560509 (E_RNA) where: Base-Base interactions energy: -235.754 where: short stacking energy: -105.261 Base-Backbone interact. energy: -0.010 local terms energy: -112.796727 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -342.648195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.648195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.784594 (E_RNA) where: Base-Base interactions energy: -227.129 where: short stacking energy: -112.622 Base-Backbone interact. energy: -0.053 local terms energy: -115.602279 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -33.169 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -327.520846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.520846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.556884 (E_RNA) where: Base-Base interactions energy: -226.175 where: short stacking energy: -106.042 Base-Backbone interact. energy: -0.007 local terms energy: -101.374741 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -31.719 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -326.734308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.734308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.031966 (E_RNA) where: Base-Base interactions energy: -222.859 where: short stacking energy: -103.586 Base-Backbone interact. energy: -0.101 local terms energy: -104.071640 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -29.803 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -301.835068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.835068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.047831 (E_RNA) where: Base-Base interactions energy: -193.310 where: short stacking energy: -97.093 Base-Backbone interact. energy: -0.034 local terms energy: -108.703839 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -26.979 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: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -314.333098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.333098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.524523 (E_RNA) where: Base-Base interactions energy: -209.900 where: short stacking energy: -110.045 Base-Backbone interact. energy: -0.068 local terms energy: -104.556884 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -27.905 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -284.405342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.405342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.615581 (E_RNA) where: Base-Base interactions energy: -187.457 where: short stacking energy: -93.300 Base-Backbone interact. energy: -0.795 local terms energy: -96.363492 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -26.655 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: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -258.473029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.473029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.513155 (E_RNA) where: Base-Base interactions energy: -166.715 where: short stacking energy: -72.116 Base-Backbone interact. energy: -0.387 local terms energy: -91.411320 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -12.985 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: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -276.200346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.200346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.891019 (E_RNA) where: Base-Base interactions energy: -194.207 where: short stacking energy: -84.040 Base-Backbone interact. energy: -0.107 local terms energy: -82.577041 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -20.397 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -365.144834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.144834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.424771 (E_RNA) where: Base-Base interactions energy: -245.993 where: short stacking energy: -121.639 Base-Backbone interact. energy: -0.001 local terms energy: -119.430026 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -33.681 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: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -362.712216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.712216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.865477 (E_RNA) where: Base-Base interactions energy: -247.285 where: short stacking energy: -107.737 Base-Backbone interact. energy: 0.096 local terms energy: -115.676699 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -34.334 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: 86 Temperature: 1.000000 Total energy: -331.644523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.644523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.959958 (E_RNA) where: Base-Base interactions energy: -229.520 where: short stacking energy: -109.266 Base-Backbone interact. energy: 0.571 local terms energy: -103.010920 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -25.988 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -335.209860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.209860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.257123 (E_RNA) where: Base-Base interactions energy: -235.295 where: short stacking energy: -111.522 Base-Backbone interact. energy: -0.097 local terms energy: -99.865160 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -28.429 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: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -331.035782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.035782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.291947 (E_RNA) where: Base-Base interactions energy: -230.477 where: short stacking energy: -112.424 Base-Backbone interact. energy: -0.030 local terms energy: -100.784824 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -27.764 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -302.971197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.971197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.139956 (E_RNA) where: Base-Base interactions energy: -216.418 where: short stacking energy: -88.346 Base-Backbone interact. energy: -0.128 local terms energy: -86.594159 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -23.455 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: 86 Temperature: 1.200000 Total energy: -297.305640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.305640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.638167 (E_RNA) where: Base-Base interactions energy: -199.038 where: short stacking energy: -91.691 Base-Backbone interact. energy: -0.109 local terms energy: -98.491310 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -28.573 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -289.424473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.424473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.547756 (E_RNA) where: Base-Base interactions energy: -188.670 where: short stacking energy: -93.554 Base-Backbone interact. energy: -0.162 local terms energy: -100.715865 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -25.736 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: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -285.006237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.006237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.049372 (E_RNA) where: Base-Base interactions energy: -189.290 where: short stacking energy: -85.535 Base-Backbone interact. energy: -0.190 local terms energy: -95.568811 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -26.330 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: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -253.963206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.963206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.316546 (E_RNA) where: Base-Base interactions energy: -180.505 where: short stacking energy: -69.736 Base-Backbone interact. energy: -0.179 local terms energy: -73.632487 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -14.036 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: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -355.866369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.866369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.956692 (E_RNA) where: Base-Base interactions energy: -237.906 where: short stacking energy: -122.010 Base-Backbone interact. energy: -0.004 local terms energy: -118.046504 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -33.725 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: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -339.340296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.340296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.436533 (E_RNA) where: Base-Base interactions energy: -230.547 where: short stacking energy: -117.159 Base-Backbone interact. energy: 0.740 local terms energy: -109.629380 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -30.063 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -346.742194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.742194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.828209 (E_RNA) where: Base-Base interactions energy: -235.986 where: short stacking energy: -118.001 Base-Backbone interact. energy: -0.303 local terms energy: -110.539307 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -29.797 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: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -348.305181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.305181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.310866 (E_RNA) where: Base-Base interactions energy: -228.389 where: short stacking energy: -110.293 Base-Backbone interact. energy: -0.070 local terms energy: -119.851998 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -34.377 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: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -326.049494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.049494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.339658 (E_RNA) where: Base-Base interactions energy: -226.434 where: short stacking energy: -110.580 Base-Backbone interact. energy: -0.054 local terms energy: -99.851788 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -30.855 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -299.254075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.254075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.456889 (E_RNA) where: Base-Base interactions energy: -193.500 where: short stacking energy: -96.995 Base-Backbone interact. energy: 0.414 local terms energy: -106.370892 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -27.176 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -291.547813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.547813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.746559 (E_RNA) where: Base-Base interactions energy: -188.979 where: short stacking energy: -87.041 Base-Backbone interact. energy: -0.186 local terms energy: -102.581239 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -19.198 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: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -296.064575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.064575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.081918 (E_RNA) where: Base-Base interactions energy: -198.654 where: short stacking energy: -103.663 Base-Backbone interact. energy: -1.198 local terms energy: -96.230191 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -27.221 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: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -283.069372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.069372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.173403 (E_RNA) where: Base-Base interactions energy: -191.272 where: short stacking energy: -99.421 Base-Backbone interact. energy: -0.082 local terms energy: -91.818952 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -27.608 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: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -272.962122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.962122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.228051 (E_RNA) where: Base-Base interactions energy: -173.107 where: short stacking energy: -81.042 Base-Backbone interact. energy: -0.171 local terms energy: -99.950296 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -16.074 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: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -366.343179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.343179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.421019 (E_RNA) where: Base-Base interactions energy: -248.396 where: short stacking energy: -123.884 Base-Backbone interact. energy: -0.001 local terms energy: -118.024603 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -353.941247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.941247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.182708 (E_RNA) where: Base-Base interactions energy: -234.139 where: short stacking energy: -116.030 Base-Backbone interact. energy: -0.038 local terms energy: -120.005313 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -30.367 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -345.563152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.563152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.574715 (E_RNA) where: Base-Base interactions energy: -236.912 where: short stacking energy: -112.037 Base-Backbone interact. energy: -0.405 local terms energy: -108.258362 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -33.276 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -341.162751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.162751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.385003 (E_RNA) where: Base-Base interactions energy: -231.897 where: short stacking energy: -110.726 Base-Backbone interact. energy: -0.097 local terms energy: -109.390725 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -28.391 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: 88 Temperature: 1.100000 Total energy: -331.612824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.612824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.645488 (E_RNA) where: Base-Base interactions energy: -233.723 where: short stacking energy: -109.568 Base-Backbone interact. energy: -0.214 local terms energy: -97.708309 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -26.382 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: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -314.176673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.176673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.254785 (E_RNA) where: Base-Base interactions energy: -214.912 where: short stacking energy: -105.353 Base-Backbone interact. energy: -0.045 local terms energy: -99.297973 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -13.789 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -23.966 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: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -322.237952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.237952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.688132 (E_RNA) where: Base-Base interactions energy: -230.751 where: short stacking energy: -102.294 Base-Backbone interact. energy: -0.310 local terms energy: -91.627400 where: bonds (distance) C4'-P energy: -11.891 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -23.475 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: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -289.621052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.621052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.662561 (E_RNA) where: Base-Base interactions energy: -191.041 where: short stacking energy: -94.403 Base-Backbone interact. energy: -0.115 local terms energy: -98.506596 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -24.805 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: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -283.119537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.119537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.222726 (E_RNA) where: Base-Base interactions energy: -187.051 where: short stacking energy: -84.112 Base-Backbone interact. energy: -0.042 local terms energy: -96.129333 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -20.622 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: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -270.548129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.548129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.552428 (E_RNA) where: Base-Base interactions energy: -187.024 where: short stacking energy: -76.818 Base-Backbone interact. energy: -0.462 local terms energy: -83.066738 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -17.954 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: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -356.841775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.841775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.330997 (E_RNA) where: Base-Base interactions energy: -234.384 where: short stacking energy: -116.477 Base-Backbone interact. energy: -0.322 local terms energy: -122.625147 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -354.905232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.905232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.045029 (E_RNA) where: Base-Base interactions energy: -239.028 where: short stacking energy: -110.120 Base-Backbone interact. energy: -0.420 local terms energy: -115.597216 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -29.855 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -351.210917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.210917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.319826 (E_RNA) where: Base-Base interactions energy: -236.625 where: short stacking energy: -104.630 Base-Backbone interact. energy: -0.465 local terms energy: -114.230318 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -28.139 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: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -344.188479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.188479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.474628 (E_RNA) where: Base-Base interactions energy: -232.347 where: short stacking energy: -110.686 Base-Backbone interact. energy: -0.004 local terms energy: -112.123765 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -31.373 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -331.984220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.984220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.249609 (E_RNA) where: Base-Base interactions energy: -225.720 where: short stacking energy: -110.402 Base-Backbone interact. energy: -0.516 local terms energy: -106.013477 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -32.420 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -335.362235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.362235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.571455 (E_RNA) where: Base-Base interactions energy: -231.914 where: short stacking energy: -108.047 Base-Backbone interact. energy: -0.308 local terms energy: -103.349474 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -34.939 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: 89 Temperature: 1.200000 Total energy: -295.952255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.952255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.056392 (E_RNA) where: Base-Base interactions energy: -208.188 where: short stacking energy: -103.113 Base-Backbone interact. energy: -0.179 local terms energy: -87.689377 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -3.374 tors. eta vs tors. theta energy: -29.270 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -297.896070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.896070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.279820 (E_RNA) where: Base-Base interactions energy: -197.987 where: short stacking energy: -92.211 Base-Backbone interact. energy: -0.010 local terms energy: -100.283156 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -25.765 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -269.331727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.331727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.443735 (E_RNA) where: Base-Base interactions energy: -181.606 where: short stacking energy: -82.351 Base-Backbone interact. energy: 0.038 local terms energy: -87.875751 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -17.497 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -263.474506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.474506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.499394 (E_RNA) where: Base-Base interactions energy: -178.628 where: short stacking energy: -80.666 Base-Backbone interact. energy: -0.035 local terms energy: -84.836894 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -19.779 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: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -351.561989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.561989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.980197 (E_RNA) where: Base-Base interactions energy: -238.298 where: short stacking energy: -113.878 Base-Backbone interact. energy: -0.001 local terms energy: -113.681336 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -28.674 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -350.547443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.547443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.645693 (E_RNA) where: Base-Base interactions energy: -230.340 where: short stacking energy: -121.275 Base-Backbone interact. energy: -0.241 local terms energy: -120.065112 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -35.460 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: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -350.818078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.818078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.878866 (E_RNA) where: Base-Base interactions energy: -248.813 where: short stacking energy: -113.684 Base-Backbone interact. energy: -0.065 local terms energy: -102.000940 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -28.182 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: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -333.839715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.839715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.880306 (E_RNA) where: Base-Base interactions energy: -230.372 where: short stacking energy: -111.498 Base-Backbone interact. energy: -0.018 local terms energy: -103.489941 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -27.440 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -339.525248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.525248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.964491 (E_RNA) where: Base-Base interactions energy: -235.136 where: short stacking energy: -111.955 Base-Backbone interact. energy: -0.100 local terms energy: -104.728200 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -32.470 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: 90 Temperature: 1.150000 Total energy: -322.576752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.576752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.592420 (E_RNA) where: Base-Base interactions energy: -221.640 where: short stacking energy: -101.618 Base-Backbone interact. energy: -0.001 local terms energy: -100.950551 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -30.540 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: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -288.103699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.103699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.124817 (E_RNA) where: Base-Base interactions energy: -203.660 where: short stacking energy: -84.796 Base-Backbone interact. energy: -0.648 local terms energy: -83.816615 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -18.738 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: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -284.232158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.232158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.236351 (E_RNA) where: Base-Base interactions energy: -195.960 where: short stacking energy: -84.001 Base-Backbone interact. energy: 0.694 local terms energy: -88.970271 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -16.320 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -21.681 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: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -294.492021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.492021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.649579 (E_RNA) where: Base-Base interactions energy: -193.538 where: short stacking energy: -88.949 Base-Backbone interact. energy: -0.088 local terms energy: -101.022821 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -20.584 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: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -271.230032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.230032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.385558 (E_RNA) where: Base-Base interactions energy: -188.346 where: short stacking energy: -81.216 Base-Backbone interact. energy: -0.111 local terms energy: -82.928446 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -19.720 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: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -354.337552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.337552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.413536 (E_RNA) where: Base-Base interactions energy: -236.485 where: short stacking energy: -116.804 Base-Backbone interact. energy: -0.136 local terms energy: -117.792793 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -32.881 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: 91 Temperature: 0.950000 Total energy: -363.179549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.179549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.218933 (E_RNA) where: Base-Base interactions energy: -247.271 where: short stacking energy: -111.086 Base-Backbone interact. energy: -0.344 local terms energy: -115.603897 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -30.808 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: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -339.871066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.871066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.982840 (E_RNA) where: Base-Base interactions energy: -224.456 where: short stacking energy: -103.732 Base-Backbone interact. energy: -0.034 local terms energy: -115.492527 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -30.055 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: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -332.394349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.394349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.656792 (E_RNA) where: Base-Base interactions energy: -228.469 where: short stacking energy: -102.291 Base-Backbone interact. energy: 3.627 local terms energy: -107.814363 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -26.471 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -339.815612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.815612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.909339 (E_RNA) where: Base-Base interactions energy: -229.575 where: short stacking energy: -112.165 Base-Backbone interact. energy: -0.006 local terms energy: -110.327801 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -32.055 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: 91 Temperature: 1.150000 Total energy: -321.673236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.673236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.752621 (E_RNA) where: Base-Base interactions energy: -216.925 where: short stacking energy: -97.755 Base-Backbone interact. energy: -0.055 local terms energy: -104.772170 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -26.062 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -289.254997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.254997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.290619 (E_RNA) where: Base-Base interactions energy: -194.579 where: short stacking energy: -89.275 Base-Backbone interact. energy: -0.273 local terms energy: -94.438829 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -24.161 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: 91 Temperature: 1.250000 Total energy: -278.645991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.645991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.725319 (E_RNA) where: Base-Base interactions energy: -178.741 where: short stacking energy: -86.552 Base-Backbone interact. energy: -0.033 local terms energy: -99.951833 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -25.667 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: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -261.724085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.724085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.769105 (E_RNA) where: Base-Base interactions energy: -168.253 where: short stacking energy: -73.365 Base-Backbone interact. energy: 0.105 local terms energy: -93.620850 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -16.634 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: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -260.788993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.788993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.821804 (E_RNA) where: Base-Base interactions energy: -177.039 where: short stacking energy: -73.470 Base-Backbone interact. energy: -0.220 local terms energy: -83.563168 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -17.290 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: 92 Temperature: 0.900000 Total energy: -362.234201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.234201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.292783 (E_RNA) where: Base-Base interactions energy: -243.950 where: short stacking energy: -110.708 Base-Backbone interact. energy: -0.057 local terms energy: -118.285154 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -28.745 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: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -361.248256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.248256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.403917 (E_RNA) where: Base-Base interactions energy: -242.673 where: short stacking energy: -117.584 Base-Backbone interact. energy: -0.076 local terms energy: -118.655647 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -30.658 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -349.281209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.281209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.357562 (E_RNA) where: Base-Base interactions energy: -232.027 where: short stacking energy: -111.611 Base-Backbone interact. energy: 0.057 local terms energy: -117.387619 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -35.159 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -327.228770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.228770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.416820 (E_RNA) where: Base-Base interactions energy: -218.877 where: short stacking energy: -106.898 Base-Backbone interact. energy: -0.453 local terms energy: -108.086923 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -32.777 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: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -339.003903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.003903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.014921 (E_RNA) where: Base-Base interactions energy: -230.048 where: short stacking energy: -101.197 Base-Backbone interact. energy: -0.001 local terms energy: -108.965677 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -30.027 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: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -310.891546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.891546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.479788 (E_RNA) where: Base-Base interactions energy: -217.776 where: short stacking energy: -87.365 Base-Backbone interact. energy: -0.346 local terms energy: -93.357796 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -22.355 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -265.881525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.881525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.439252 (E_RNA) where: Base-Base interactions energy: -177.952 where: short stacking energy: -84.996 Base-Backbone interact. energy: -0.307 local terms energy: -88.179553 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -17.448 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -297.008652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.008652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.162164 (E_RNA) where: Base-Base interactions energy: -195.826 where: short stacking energy: -87.707 Base-Backbone interact. energy: -0.102 local terms energy: -101.234303 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -24.710 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -262.305427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.305427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.385066 (E_RNA) where: Base-Base interactions energy: -171.307 where: short stacking energy: -76.613 Base-Backbone interact. energy: -0.702 local terms energy: -90.375479 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -18.309 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: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -276.882597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.882597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.042368 (E_RNA) where: Base-Base interactions energy: -177.743 where: short stacking energy: -78.678 Base-Backbone interact. energy: -0.176 local terms energy: -99.123037 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -21.435 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: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -367.947653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.947653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.378022 (E_RNA) where: Base-Base interactions energy: -248.486 where: short stacking energy: -114.248 Base-Backbone interact. energy: -0.011 local terms energy: -119.881046 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -352.710052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.710052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.910819 (E_RNA) where: Base-Base interactions energy: -238.639 where: short stacking energy: -111.082 Base-Backbone interact. energy: -0.001 local terms energy: -114.271273 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -30.595 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -338.988102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.988102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.990950 (E_RNA) where: Base-Base interactions energy: -234.740 where: short stacking energy: -104.727 Base-Backbone interact. energy: -0.012 local terms energy: -104.238750 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -28.534 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: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -334.813255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.813255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.853245 (E_RNA) where: Base-Base interactions energy: -229.991 where: short stacking energy: -114.971 Base-Backbone interact. energy: -0.036 local terms energy: -104.826494 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -29.330 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: 93 Temperature: 1.100000 Total energy: -317.777129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.777129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.823293 (E_RNA) where: Base-Base interactions energy: -218.741 where: short stacking energy: -98.734 Base-Backbone interact. energy: -0.069 local terms energy: -99.013143 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -26.704 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: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -310.485007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.485007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.521852 (E_RNA) where: Base-Base interactions energy: -201.428 where: short stacking energy: -99.731 Base-Backbone interact. energy: -0.013 local terms energy: -109.081300 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -29.613 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: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -318.906086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.906086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.069207 (E_RNA) where: Base-Base interactions energy: -216.055 where: short stacking energy: -95.801 Base-Backbone interact. energy: -0.090 local terms energy: -102.924400 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -25.966 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: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -322.583285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.583285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.781835 (E_RNA) where: Base-Base interactions energy: -223.984 where: short stacking energy: -102.293 Base-Backbone interact. energy: -0.085 local terms energy: -98.712814 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -26.927 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -262.641649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.641649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.692779 (E_RNA) where: Base-Base interactions energy: -174.230 where: short stacking energy: -76.902 Base-Backbone interact. energy: -0.158 local terms energy: -88.304084 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -22.870 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: 93 Temperature: 1.350000 Total energy: -281.475695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.475695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.534078 (E_RNA) where: Base-Base interactions energy: -186.202 where: short stacking energy: -84.641 Base-Backbone interact. energy: -0.116 local terms energy: -95.215192 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -22.275 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: 94 Temperature: 0.900000 Total energy: -364.322978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.322978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.470709 (E_RNA) where: Base-Base interactions energy: -248.485 where: short stacking energy: -114.607 Base-Backbone interact. energy: -0.004 local terms energy: -115.980863 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -29.547 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -347.180976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.180976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.295463 (E_RNA) where: Base-Base interactions energy: -245.588 where: short stacking energy: -99.607 Base-Backbone interact. energy: 1.300 local terms energy: -103.007461 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -25.511 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: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -347.700857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.700857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.732378 (E_RNA) where: Base-Base interactions energy: -241.569 where: short stacking energy: -115.376 Base-Backbone interact. energy: -0.048 local terms energy: -106.115018 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -33.692 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: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -333.025727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.025727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.209474 (E_RNA) where: Base-Base interactions energy: -232.023 where: short stacking energy: -108.339 Base-Backbone interact. energy: -0.061 local terms energy: -101.125112 where: bonds (distance) C4'-P energy: -11.134 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -29.863 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -334.368491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.368491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.525272 (E_RNA) where: Base-Base interactions energy: -229.516 where: short stacking energy: -106.057 Base-Backbone interact. energy: -0.096 local terms energy: -104.913289 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -31.159 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -320.471133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.471133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.636419 (E_RNA) where: Base-Base interactions energy: -215.298 where: short stacking energy: -96.516 Base-Backbone interact. energy: -0.124 local terms energy: -105.214278 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -24.592 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -306.670139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.670139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.874954 (E_RNA) where: Base-Base interactions energy: -209.425 where: short stacking energy: -87.703 Base-Backbone interact. energy: -0.069 local terms energy: -97.381367 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -24.443 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: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -291.822243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.822243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.052436 (E_RNA) where: Base-Base interactions energy: -194.658 where: short stacking energy: -88.908 Base-Backbone interact. energy: 0.188 local terms energy: -97.582205 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -25.000 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: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -278.377976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.377976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.528702 (E_RNA) where: Base-Base interactions energy: -184.908 where: short stacking energy: -88.620 Base-Backbone interact. energy: -0.341 local terms energy: -93.279555 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -20.803 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -249.329585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.329585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.631055 (E_RNA) where: Base-Base interactions energy: -167.739 where: short stacking energy: -69.800 Base-Backbone interact. energy: -0.213 local terms energy: -81.679170 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -11.634 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -16.098 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -368.773351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.773351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.849701 (E_RNA) where: Base-Base interactions energy: -252.242 where: short stacking energy: -119.613 Base-Backbone interact. energy: -0.011 local terms energy: -116.597016 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -31.670 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: 95 Temperature: 0.950000 Total energy: -351.760210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.760210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.812716 (E_RNA) where: Base-Base interactions energy: -235.758 where: short stacking energy: -114.931 Base-Backbone interact. energy: -0.008 local terms energy: -116.046942 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -33.893 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: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -355.267980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.267980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.427842 (E_RNA) where: Base-Base interactions energy: -255.685 where: short stacking energy: -99.166 Base-Backbone interact. energy: 4.791 local terms energy: -104.533562 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -24.215 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -331.494503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.494503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.692688 (E_RNA) where: Base-Base interactions energy: -219.671 where: short stacking energy: -107.272 Base-Backbone interact. energy: -0.007 local terms energy: -112.014924 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -30.274 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: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -318.277937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.277937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.427220 (E_RNA) where: Base-Base interactions energy: -227.257 where: short stacking energy: -105.824 Base-Backbone interact. energy: -0.110 local terms energy: -91.060174 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -24.871 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -306.731624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.731624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.772518 (E_RNA) where: Base-Base interactions energy: -212.909 where: short stacking energy: -90.197 Base-Backbone interact. energy: -0.153 local terms energy: -93.710885 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -8.424 tors. eta vs tors. theta energy: -26.477 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: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -304.324800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.324800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.568743 (E_RNA) where: Base-Base interactions energy: -208.064 where: short stacking energy: -103.378 Base-Backbone interact. energy: 3.534 local terms energy: -100.039316 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -28.426 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -313.338258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.338258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.380893 (E_RNA) where: Base-Base interactions energy: -209.501 where: short stacking energy: -96.347 Base-Backbone interact. energy: -0.097 local terms energy: -103.782568 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -27.591 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: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -298.038969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.038969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.301150 (E_RNA) where: Base-Base interactions energy: -201.156 where: short stacking energy: -92.427 Base-Backbone interact. energy: -0.046 local terms energy: -97.099467 where: bonds (distance) C4'-P energy: -12.361 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -29.452 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: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -288.324529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.324529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.576699 (E_RNA) where: Base-Base interactions energy: -194.230 where: short stacking energy: -100.533 Base-Backbone interact. energy: -0.161 local terms energy: -94.186105 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -24.977 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -364.307889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.307889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.393153 (E_RNA) where: Base-Base interactions energy: -243.087 where: short stacking energy: -119.569 Base-Backbone interact. energy: -0.001 local terms energy: -121.304865 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -36.118 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: 96 Temperature: 0.950000 Total energy: -367.543441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.543441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.660099 (E_RNA) where: Base-Base interactions energy: -245.708 where: short stacking energy: -117.188 Base-Backbone interact. energy: -0.144 local terms energy: -121.807567 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -31.768 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: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -341.139098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.139098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.153693 (E_RNA) where: Base-Base interactions energy: -233.450 where: short stacking energy: -113.168 Base-Backbone interact. energy: 0.232 local terms energy: -107.935397 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -30.087 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: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -330.981181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.981181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.345546 (E_RNA) where: Base-Base interactions energy: -230.335 where: short stacking energy: -116.419 Base-Backbone interact. energy: -0.058 local terms energy: -100.952401 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -30.611 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: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -342.996517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.996517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.023272 (E_RNA) where: Base-Base interactions energy: -240.139 where: short stacking energy: -109.963 Base-Backbone interact. energy: -0.016 local terms energy: -102.868693 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -30.763 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: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -330.339674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.339674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.353020 (E_RNA) where: Base-Base interactions energy: -226.208 where: short stacking energy: -105.768 Base-Backbone interact. energy: 1.109 local terms energy: -105.254063 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -25.216 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: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -314.184859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.184859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.319122 (E_RNA) where: Base-Base interactions energy: -212.493 where: short stacking energy: -100.332 Base-Backbone interact. energy: -0.085 local terms energy: -101.741223 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -26.120 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -285.020602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.020602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.157008 (E_RNA) where: Base-Base interactions energy: -205.439 where: short stacking energy: -83.628 Base-Backbone interact. energy: -0.218 local terms energy: -79.500173 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -20.110 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: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -273.316092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.316092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.658405 (E_RNA) where: Base-Base interactions energy: -184.382 where: short stacking energy: -83.523 Base-Backbone interact. energy: -0.363 local terms energy: -88.913034 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -17.289 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -287.714028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.714028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.997166 (E_RNA) where: Base-Base interactions energy: -194.428 where: short stacking energy: -91.911 Base-Backbone interact. energy: -0.006 local terms energy: -93.562637 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -24.704 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -363.672764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.672764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.989449 (E_RNA) where: Base-Base interactions energy: -253.398 where: short stacking energy: -125.276 Base-Backbone interact. energy: -0.011 local terms energy: -110.580507 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -32.543 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -363.003790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.003790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.082458 (E_RNA) where: Base-Base interactions energy: -249.709 where: short stacking energy: -117.288 Base-Backbone interact. energy: 0.209 local terms energy: -113.582530 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -32.872 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -349.567478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.567478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.956241 (E_RNA) where: Base-Base interactions energy: -236.042 where: short stacking energy: -118.236 Base-Backbone interact. energy: -0.015 local terms energy: -113.898710 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -31.037 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -336.233358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.233358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.304488 (E_RNA) where: Base-Base interactions energy: -229.278 where: short stacking energy: -109.351 Base-Backbone interact. energy: -0.041 local terms energy: -106.985303 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -29.674 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: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -325.814665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.814665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.929926 (E_RNA) where: Base-Base interactions energy: -226.628 where: short stacking energy: -109.488 Base-Backbone interact. energy: -0.065 local terms energy: -99.237349 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -25.534 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: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -321.646646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.646646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.698961 (E_RNA) where: Base-Base interactions energy: -216.863 where: short stacking energy: -94.519 Base-Backbone interact. energy: -0.140 local terms energy: -104.695727 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -26.451 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: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -302.742003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.742003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.807035 (E_RNA) where: Base-Base interactions energy: -207.186 where: short stacking energy: -93.553 Base-Backbone interact. energy: -0.075 local terms energy: -95.545269 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -13.875 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -26.201 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: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -270.650233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.650233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.695000 (E_RNA) where: Base-Base interactions energy: -174.993 where: short stacking energy: -82.455 Base-Backbone interact. energy: -0.021 local terms energy: -95.680305 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -23.383 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: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -284.687395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.687395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.890233 (E_RNA) where: Base-Base interactions energy: -193.447 where: short stacking energy: -86.822 Base-Backbone interact. energy: -0.130 local terms energy: -91.313966 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -24.034 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: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -284.301475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.301475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.454646 (E_RNA) where: Base-Base interactions energy: -191.438 where: short stacking energy: -94.432 Base-Backbone interact. energy: -0.136 local terms energy: -92.881177 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -24.890 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: 98 Temperature: 0.900000 Total energy: -370.701856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.701856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.708186 (E_RNA) where: Base-Base interactions energy: -252.756 where: short stacking energy: -122.230 Base-Backbone interact. energy: -0.218 local terms energy: -117.734351 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -34.251 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: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -364.350490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.350490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.874948 (E_RNA) where: Base-Base interactions energy: -252.603 where: short stacking energy: -115.299 Base-Backbone interact. energy: -0.006 local terms energy: -112.265202 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -30.160 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: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -328.267067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.267067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.329432 (E_RNA) where: Base-Base interactions energy: -224.918 where: short stacking energy: -102.521 Base-Backbone interact. energy: -0.138 local terms energy: -103.273613 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -27.965 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -349.884507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.884507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.912857 (E_RNA) where: Base-Base interactions energy: -237.096 where: short stacking energy: -113.512 Base-Backbone interact. energy: -0.296 local terms energy: -112.521221 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -34.625 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: 98 Temperature: 1.100000 Total energy: -325.118110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.118110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.129236 (E_RNA) where: Base-Base interactions energy: -226.106 where: short stacking energy: -101.250 Base-Backbone interact. energy: -0.610 local terms energy: -98.412455 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -26.481 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: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -323.101885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.101885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.298054 (E_RNA) where: Base-Base interactions energy: -221.281 where: short stacking energy: -105.551 Base-Backbone interact. energy: -0.115 local terms energy: -101.902401 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -29.280 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -298.727379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.727379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.830801 (E_RNA) where: Base-Base interactions energy: -197.690 where: short stacking energy: -90.256 Base-Backbone interact. energy: -0.111 local terms energy: -101.029944 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -26.636 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: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -310.328081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.328081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.693871 (E_RNA) where: Base-Base interactions energy: -211.619 where: short stacking energy: -101.707 Base-Backbone interact. energy: 0.824 local terms energy: -99.899224 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -27.438 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -262.262136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.262136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.483596 (E_RNA) where: Base-Base interactions energy: -184.455 where: short stacking energy: -79.968 Base-Backbone interact. energy: -0.159 local terms energy: -77.869426 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -14.720 flat angles C4'-P-C4' energy: -12.882 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -18.470 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: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -261.368332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.368332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.634851 (E_RNA) where: Base-Base interactions energy: -185.957 where: short stacking energy: -85.160 Base-Backbone interact. energy: 0.903 local terms energy: -76.580842 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -3.640 tors. eta vs tors. theta energy: -19.932 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: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -365.178011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.178011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.304102 (E_RNA) where: Base-Base interactions energy: -245.302 where: short stacking energy: -121.001 Base-Backbone interact. energy: -0.319 local terms energy: -119.682951 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -35.159 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: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -358.155486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.155486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.229756 (E_RNA) where: Base-Base interactions energy: -245.194 where: short stacking energy: -118.263 Base-Backbone interact. energy: -0.007 local terms energy: -113.029301 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -31.327 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -343.866125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.866125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.905171 (E_RNA) where: Base-Base interactions energy: -231.613 where: short stacking energy: -111.217 Base-Backbone interact. energy: -0.231 local terms energy: -112.061234 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -29.845 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: 99 Temperature: 1.050000 Total energy: -330.615948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.615948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.787449 (E_RNA) where: Base-Base interactions energy: -226.073 where: short stacking energy: -105.282 Base-Backbone interact. energy: -0.049 local terms energy: -104.665371 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -24.699 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: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -334.968256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.968256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.042755 (E_RNA) where: Base-Base interactions energy: -223.529 where: short stacking energy: -102.515 Base-Backbone interact. energy: 0.677 local terms energy: -112.190652 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -27.727 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -312.397134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.397134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.546138 (E_RNA) where: Base-Base interactions energy: -207.391 where: short stacking energy: -91.681 Base-Backbone interact. energy: -0.047 local terms energy: -105.108227 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -23.018 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: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -289.430503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.430503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.580873 (E_RNA) where: Base-Base interactions energy: -199.395 where: short stacking energy: -82.362 Base-Backbone interact. energy: -0.112 local terms energy: -90.074607 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -22.097 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: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -278.999680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.999680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.562540 (E_RNA) where: Base-Base interactions energy: -189.967 where: short stacking energy: -80.381 Base-Backbone interact. energy: 0.053 local terms energy: -89.649148 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -19.900 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: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -269.022521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.022521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.286363 (E_RNA) where: Base-Base interactions energy: -179.633 where: short stacking energy: -69.175 Base-Backbone interact. energy: 1.337 local terms energy: -90.989842 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -16.304 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: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -256.385547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.385547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.488025 (E_RNA) where: Base-Base interactions energy: -167.766 where: short stacking energy: -76.577 Base-Backbone interact. energy: 2.241 local terms energy: -90.963111 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -18.704 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: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -365.858559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.858559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.984715 (E_RNA) where: Base-Base interactions energy: -248.441 where: short stacking energy: -125.786 Base-Backbone interact. energy: -0.002 local terms energy: -117.540885 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -34.181 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: 100 Temperature: 0.950000 Total energy: -353.674815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.674815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.712898 (E_RNA) where: Base-Base interactions energy: -238.439 where: short stacking energy: -118.072 Base-Backbone interact. energy: -0.127 local terms energy: -115.147052 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -33.745 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: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -349.035881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.035881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.117756 (E_RNA) where: Base-Base interactions energy: -245.144 where: short stacking energy: -117.095 Base-Backbone interact. energy: -1.501 local terms energy: -102.473254 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -30.329 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: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -325.731752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.731752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.759521 (E_RNA) where: Base-Base interactions energy: -216.851 where: short stacking energy: -102.069 Base-Backbone interact. energy: -0.001 local terms energy: -108.907751 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -25.206 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: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -341.113593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.113593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.685497 (E_RNA) where: Base-Base interactions energy: -230.562 where: short stacking energy: -108.511 Base-Backbone interact. energy: 1.039 local terms energy: -112.163340 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -30.981 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -340.431491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.431491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.825868 (E_RNA) where: Base-Base interactions energy: -235.200 where: short stacking energy: -110.530 Base-Backbone interact. energy: 0.449 local terms energy: -106.074739 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -28.285 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: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -315.367965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.367965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.468925 (E_RNA) where: Base-Base interactions energy: -220.031 where: short stacking energy: -98.478 Base-Backbone interact. energy: -0.021 local terms energy: -95.417092 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -24.005 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -284.759308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.759308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.841846 (E_RNA) where: Base-Base interactions energy: -198.256 where: short stacking energy: -87.369 Base-Backbone interact. energy: 0.381 local terms energy: -86.967031 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -10.893 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -23.882 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: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -284.718555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.718555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.718555 (E_RNA) where: Base-Base interactions energy: -198.087 where: short stacking energy: -101.354 Base-Backbone interact. energy: -0.124 local terms energy: -86.508107 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -23.871 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: 100 Temperature: 1.350000 Total energy: -269.760387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.760387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.898014 (E_RNA) where: Base-Base interactions energy: -170.758 where: short stacking energy: -77.014 Base-Backbone interact. energy: -0.131 local terms energy: -99.009179 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -23.389 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: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -365.968807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.968807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.013428 (E_RNA) where: Base-Base interactions energy: -249.311 where: short stacking energy: -122.532 Base-Backbone interact. energy: 0.840 local terms energy: -117.542543 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -350.585869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.585869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.721694 (E_RNA) where: Base-Base interactions energy: -242.986 where: short stacking energy: -106.724 Base-Backbone interact. energy: -0.405 local terms energy: -107.331577 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -29.258 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -356.654032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.654032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.654032 (E_RNA) where: Base-Base interactions energy: -243.325 where: short stacking energy: -121.124 Base-Backbone interact. energy: -0.185 local terms energy: -113.144562 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -32.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -355.594020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.594020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.885412 (E_RNA) where: Base-Base interactions energy: -238.103 where: short stacking energy: -113.592 Base-Backbone interact. energy: -0.015 local terms energy: -117.767553 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -324.960281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.960281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.018659 (E_RNA) where: Base-Base interactions energy: -216.682 where: short stacking energy: -105.648 Base-Backbone interact. energy: -0.153 local terms energy: -108.183880 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -31.125 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: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -339.923361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.923361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.965563 (E_RNA) where: Base-Base interactions energy: -224.438 where: short stacking energy: -102.389 Base-Backbone interact. energy: -0.033 local terms energy: -115.494213 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -33.862 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: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -321.896689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.896689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.927248 (E_RNA) where: Base-Base interactions energy: -218.816 where: short stacking energy: -99.957 Base-Backbone interact. energy: -0.245 local terms energy: -102.866162 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -23.803 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: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -312.504502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.504502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.585242 (E_RNA) where: Base-Base interactions energy: -202.563 where: short stacking energy: -90.813 Base-Backbone interact. energy: 0.130 local terms energy: -110.152064 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -25.215 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: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -276.600987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.600987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.829548 (E_RNA) where: Base-Base interactions energy: -189.024 where: short stacking energy: -89.494 Base-Backbone interact. energy: -0.107 local terms energy: -87.697792 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -18.566 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: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -269.459528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.459528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.503021 (E_RNA) where: Base-Base interactions energy: -188.175 where: short stacking energy: -87.753 Base-Backbone interact. energy: -0.217 local terms energy: -81.110406 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -15.219 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: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -362.633454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.633454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.867375 (E_RNA) where: Base-Base interactions energy: -261.045 where: short stacking energy: -121.201 Base-Backbone interact. energy: -0.036 local terms energy: -101.786945 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -30.158 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -353.075841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.075841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.204735 (E_RNA) where: Base-Base interactions energy: -234.803 where: short stacking energy: -116.659 Base-Backbone interact. energy: 0.002 local terms energy: -118.403707 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -36.436 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -341.530980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.530980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.535534 (E_RNA) where: Base-Base interactions energy: -232.462 where: short stacking energy: -112.018 Base-Backbone interact. energy: -0.003 local terms energy: -109.071205 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -30.220 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: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -339.004673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.004673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.028490 (E_RNA) where: Base-Base interactions energy: -224.552 where: short stacking energy: -105.435 Base-Backbone interact. energy: -0.062 local terms energy: -114.414305 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -32.107 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: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -344.059667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.059667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.225426 (E_RNA) where: Base-Base interactions energy: -233.514 where: short stacking energy: -116.250 Base-Backbone interact. energy: -0.173 local terms energy: -110.538684 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -30.650 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -330.997960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.997960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.113790 (E_RNA) where: Base-Base interactions energy: -221.477 where: short stacking energy: -105.118 Base-Backbone interact. energy: -0.019 local terms energy: -109.618132 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -31.076 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: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -291.088170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.088170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.225055 (E_RNA) where: Base-Base interactions energy: -192.994 where: short stacking energy: -87.603 Base-Backbone interact. energy: -0.088 local terms energy: -98.143294 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -28.250 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -299.725490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.725490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.849576 (E_RNA) where: Base-Base interactions energy: -194.181 where: short stacking energy: -85.955 Base-Backbone interact. energy: 0.438 local terms energy: -106.106236 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -26.959 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: 102 Temperature: 1.300000 Total energy: -262.442992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.442992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.825559 (E_RNA) where: Base-Base interactions energy: -180.289 where: short stacking energy: -87.394 Base-Backbone interact. energy: -0.107 local terms energy: -82.429369 where: bonds (distance) C4'-P energy: -6.673 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -23.043 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -266.086650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.086650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.152158 (E_RNA) where: Base-Base interactions energy: -171.653 where: short stacking energy: -77.409 Base-Backbone interact. energy: -0.041 local terms energy: -94.457699 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -22.821 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: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -366.572323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.572323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.765085 (E_RNA) where: Base-Base interactions energy: -250.849 where: short stacking energy: -111.056 Base-Backbone interact. energy: -0.134 local terms energy: -115.781825 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -30.358 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: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -355.028390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.028390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.475763 (E_RNA) where: Base-Base interactions energy: -241.408 where: short stacking energy: -119.348 Base-Backbone interact. energy: -0.168 local terms energy: -113.900118 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -31.208 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -346.682925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.682925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.873010 (E_RNA) where: Base-Base interactions energy: -242.606 where: short stacking energy: -115.047 Base-Backbone interact. energy: 1.828 local terms energy: -106.094278 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -33.778 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -335.036763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.036763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.393598 (E_RNA) where: Base-Base interactions energy: -226.589 where: short stacking energy: -102.390 Base-Backbone interact. energy: -0.094 local terms energy: -108.711105 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -29.071 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -332.006812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.006812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.141535 (E_RNA) where: Base-Base interactions energy: -222.975 where: short stacking energy: -104.109 Base-Backbone interact. energy: -0.584 local terms energy: -108.582947 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -29.001 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: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -293.194045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.194045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.544535 (E_RNA) where: Base-Base interactions energy: -198.932 where: short stacking energy: -96.093 Base-Backbone interact. energy: -0.023 local terms energy: -94.589812 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -25.779 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -286.115812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.115812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.193828 (E_RNA) where: Base-Base interactions energy: -187.755 where: short stacking energy: -92.560 Base-Backbone interact. energy: 1.337 local terms energy: -99.775627 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -26.840 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: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -274.376631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.376631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.689832 (E_RNA) where: Base-Base interactions energy: -179.771 where: short stacking energy: -88.378 Base-Backbone interact. energy: -0.303 local terms energy: -94.615800 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -26.151 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -279.881204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.881204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.915218 (E_RNA) where: Base-Base interactions energy: -189.545 where: short stacking energy: -92.137 Base-Backbone interact. energy: -0.198 local terms energy: -90.172281 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -16.142 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: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -277.884134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.884134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.960913 (E_RNA) where: Base-Base interactions energy: -184.429 where: short stacking energy: -80.838 Base-Backbone interact. energy: 1.167 local terms energy: -94.699148 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -18.871 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -368.416907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.416907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.494958 (E_RNA) where: Base-Base interactions energy: -246.705 where: short stacking energy: -121.785 Base-Backbone interact. energy: -0.009 local terms energy: -121.780223 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -34.045 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: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -359.160508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.160508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.360257 (E_RNA) where: Base-Base interactions energy: -249.022 where: short stacking energy: -110.331 Base-Backbone interact. energy: -0.006 local terms energy: -110.332532 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -28.969 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -350.042981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.042981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.116617 (E_RNA) where: Base-Base interactions energy: -234.353 where: short stacking energy: -108.725 Base-Backbone interact. energy: -0.001 local terms energy: -115.762765 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -32.214 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: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -343.966716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.966716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.241831 (E_RNA) where: Base-Base interactions energy: -238.424 where: short stacking energy: -113.722 Base-Backbone interact. energy: -0.024 local terms energy: -105.793660 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -31.646 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -329.557944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.557944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.714311 (E_RNA) where: Base-Base interactions energy: -220.728 where: short stacking energy: -105.367 Base-Backbone interact. energy: -0.135 local terms energy: -108.851896 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -28.884 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: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -295.151973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.151973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.349728 (E_RNA) where: Base-Base interactions energy: -206.218 where: short stacking energy: -99.519 Base-Backbone interact. energy: -0.123 local terms energy: -89.007782 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -23.476 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: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -279.975388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.975388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.072485 (E_RNA) where: Base-Base interactions energy: -192.244 where: short stacking energy: -83.497 Base-Backbone interact. energy: -0.040 local terms energy: -87.789455 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -15.453 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -290.592263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.592263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.755572 (E_RNA) where: Base-Base interactions energy: -189.400 where: short stacking energy: -90.028 Base-Backbone interact. energy: -0.016 local terms energy: -101.339163 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -21.382 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: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -296.108809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.108809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.213053 (E_RNA) where: Base-Base interactions energy: -204.199 where: short stacking energy: -96.098 Base-Backbone interact. energy: -0.156 local terms energy: -91.858566 where: bonds (distance) C4'-P energy: -12.242 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -27.755 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: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -269.049988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.049988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.133111 (E_RNA) where: Base-Base interactions energy: -179.534 where: short stacking energy: -83.743 Base-Backbone interact. energy: -0.130 local terms energy: -89.469541 where: bonds (distance) C4'-P energy: -10.529 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -24.605 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: 105 Temperature: 0.900000 Total energy: -359.438176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.438176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.438176 (E_RNA) where: Base-Base interactions energy: -241.765 where: short stacking energy: -119.643 Base-Backbone interact. energy: -0.146 local terms energy: -117.527357 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -31.393 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: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -359.044547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.044547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.187804 (E_RNA) where: Base-Base interactions energy: -261.215 where: short stacking energy: -117.854 Base-Backbone interact. energy: -0.079 local terms energy: -97.894717 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -29.501 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -362.567816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.567816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.778327 (E_RNA) where: Base-Base interactions energy: -244.065 where: short stacking energy: -110.113 Base-Backbone interact. energy: -0.221 local terms energy: -118.492277 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -28.007 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: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -336.458446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.458446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.475297 (E_RNA) where: Base-Base interactions energy: -235.624 where: short stacking energy: -98.813 Base-Backbone interact. energy: -0.269 local terms energy: -100.583161 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -27.388 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -334.895924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.895924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.010144 (E_RNA) where: Base-Base interactions energy: -236.874 where: short stacking energy: -110.448 Base-Backbone interact. energy: -0.197 local terms energy: -97.939641 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -28.916 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: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -299.934765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.934765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.936849 (E_RNA) where: Base-Base interactions energy: -195.939 where: short stacking energy: -100.473 Base-Backbone interact. energy: -0.210 local terms energy: -103.788116 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -26.677 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: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -287.025588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.025588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.134018 (E_RNA) where: Base-Base interactions energy: -193.453 where: short stacking energy: -88.975 Base-Backbone interact. energy: -0.073 local terms energy: -93.608184 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -22.025 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -310.176521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.176521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.417857 (E_RNA) where: Base-Base interactions energy: -209.313 where: short stacking energy: -92.182 Base-Backbone interact. energy: -0.083 local terms energy: -101.021152 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -24.906 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -292.727406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.727406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.184439 (E_RNA) where: Base-Base interactions energy: -201.115 where: short stacking energy: -92.489 Base-Backbone interact. energy: -0.090 local terms energy: -91.980030 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -27.192 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -265.308764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.308764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.653433 (E_RNA) where: Base-Base interactions energy: -182.305 where: short stacking energy: -88.955 Base-Backbone interact. energy: -0.217 local terms energy: -83.131461 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -23.654 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: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -369.315291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.315291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.376998 (E_RNA) where: Base-Base interactions energy: -257.730 where: short stacking energy: -115.640 Base-Backbone interact. energy: -0.073 local terms energy: -111.574523 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -29.688 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: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -350.704014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.704014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.742182 (E_RNA) where: Base-Base interactions energy: -240.607 where: short stacking energy: -111.594 Base-Backbone interact. energy: -0.401 local terms energy: -109.733709 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -29.270 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: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -351.802769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.802769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.096527 (E_RNA) where: Base-Base interactions energy: -240.191 where: short stacking energy: -109.126 Base-Backbone interact. energy: -0.192 local terms energy: -111.712944 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -28.774 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -325.411454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.411454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.928415 (E_RNA) where: Base-Base interactions energy: -224.885 where: short stacking energy: -99.632 Base-Backbone interact. energy: -0.251 local terms energy: -100.793271 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -23.925 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -332.593955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.593955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.856208 (E_RNA) where: Base-Base interactions energy: -230.273 where: short stacking energy: -108.687 Base-Backbone interact. energy: -0.001 local terms energy: -102.581983 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -296.436531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.436531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.671241 (E_RNA) where: Base-Base interactions energy: -191.358 where: short stacking energy: -97.706 Base-Backbone interact. energy: -0.134 local terms energy: -105.179001 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -27.239 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -309.840409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.840409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.922319 (E_RNA) where: Base-Base interactions energy: -218.891 where: short stacking energy: -90.243 Base-Backbone interact. energy: -0.108 local terms energy: -90.923180 where: bonds (distance) C4'-P energy: -12.255 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -24.770 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -283.524889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.524889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.579730 (E_RNA) where: Base-Base interactions energy: -196.029 where: short stacking energy: -85.261 Base-Backbone interact. energy: -0.103 local terms energy: -87.447645 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -25.711 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: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -279.758052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.758052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.798801 (E_RNA) where: Base-Base interactions energy: -187.337 where: short stacking energy: -93.724 Base-Backbone interact. energy: -0.053 local terms energy: -92.409101 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -25.469 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: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -258.730084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.730084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.179967 (E_RNA) where: Base-Base interactions energy: -177.211 where: short stacking energy: -91.492 Base-Backbone interact. energy: -0.025 local terms energy: -81.943856 where: bonds (distance) C4'-P energy: -10.379 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -24.101 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: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -367.355857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.355857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.365636 (E_RNA) where: Base-Base interactions energy: -253.736 where: short stacking energy: -107.062 Base-Backbone interact. energy: -0.314 local terms energy: -113.316551 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -31.731 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -349.308901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.308901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.334558 (E_RNA) where: Base-Base interactions energy: -238.711 where: short stacking energy: -109.037 Base-Backbone interact. energy: -0.003 local terms energy: -110.620932 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -30.638 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -340.378351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.378351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.491665 (E_RNA) where: Base-Base interactions energy: -226.309 where: short stacking energy: -110.614 Base-Backbone interact. energy: -0.054 local terms energy: -114.128088 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -32.870 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -344.747205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.747205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.801916 (E_RNA) where: Base-Base interactions energy: -230.247 where: short stacking energy: -108.402 Base-Backbone interact. energy: -0.105 local terms energy: -114.449975 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -28.912 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: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -328.849113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.849113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.558642 (E_RNA) where: Base-Base interactions energy: -222.092 where: short stacking energy: -104.788 Base-Backbone interact. energy: -0.017 local terms energy: -107.449625 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -29.514 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -285.735760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.735760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.039350 (E_RNA) where: Base-Base interactions energy: -198.600 where: short stacking energy: -91.143 Base-Backbone interact. energy: 2.437 local terms energy: -89.876590 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -11.636 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -22.434 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -280.760371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.760371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.878491 (E_RNA) where: Base-Base interactions energy: -191.782 where: short stacking energy: -84.828 Base-Backbone interact. energy: -0.029 local terms energy: -89.066872 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -25.519 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: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -306.464452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.464452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.464452 (E_RNA) where: Base-Base interactions energy: -207.979 where: short stacking energy: -92.241 Base-Backbone interact. energy: -0.530 local terms energy: -97.955363 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -24.728 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: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -279.924378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.924378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.042445 (E_RNA) where: Base-Base interactions energy: -186.158 where: short stacking energy: -96.717 Base-Backbone interact. energy: -0.065 local terms energy: -93.819649 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -26.548 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: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -271.700287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.700287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.875710 (E_RNA) where: Base-Base interactions energy: -181.469 where: short stacking energy: -84.839 Base-Backbone interact. energy: -0.307 local terms energy: -90.100637 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -23.522 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -368.643267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.643267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.845171 (E_RNA) where: Base-Base interactions energy: -252.506 where: short stacking energy: -115.142 Base-Backbone interact. energy: -0.137 local terms energy: -116.201978 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -31.287 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -351.777147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.777147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.843178 (E_RNA) where: Base-Base interactions energy: -239.531 where: short stacking energy: -116.341 Base-Backbone interact. energy: -0.009 local terms energy: -112.303414 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -32.578 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: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -346.275117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.275117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.426253 (E_RNA) where: Base-Base interactions energy: -236.163 where: short stacking energy: -111.159 Base-Backbone interact. energy: -1.020 local terms energy: -109.243567 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -35.021 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -344.210055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.210055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.245800 (E_RNA) where: Base-Base interactions energy: -234.441 where: short stacking energy: -114.123 Base-Backbone interact. energy: -0.042 local terms energy: -109.762483 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -30.710 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: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -341.605308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.605308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.702807 (E_RNA) where: Base-Base interactions energy: -236.247 where: short stacking energy: -113.588 Base-Backbone interact. energy: -0.006 local terms energy: -105.449447 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -30.526 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: 108 Temperature: 1.150000 Total energy: -298.848819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.848819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.260347 (E_RNA) where: Base-Base interactions energy: -190.916 where: short stacking energy: -94.396 Base-Backbone interact. energy: -0.038 local terms energy: -108.306211 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -26.887 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: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -285.397885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.397885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.543439 (E_RNA) where: Base-Base interactions energy: -193.583 where: short stacking energy: -75.897 Base-Backbone interact. energy: -0.288 local terms energy: -91.672204 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -17.274 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: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -299.100701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.100701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.419224 (E_RNA) where: Base-Base interactions energy: -216.128 where: short stacking energy: -92.761 Base-Backbone interact. energy: -0.098 local terms energy: -83.193251 where: bonds (distance) C4'-P energy: -6.390 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -23.617 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: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -272.560065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.560065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.673130 (E_RNA) where: Base-Base interactions energy: -178.524 where: short stacking energy: -84.028 Base-Backbone interact. energy: -0.192 local terms energy: -93.957562 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -21.712 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: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -282.158094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.158094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.268151 (E_RNA) where: Base-Base interactions energy: -195.626 where: short stacking energy: -98.479 Base-Backbone interact. energy: -0.005 local terms energy: -86.637464 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -6.654 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -30.122 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: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -368.652637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.652637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.843116 (E_RNA) where: Base-Base interactions energy: -250.420 where: short stacking energy: -115.014 Base-Backbone interact. energy: -0.177 local terms energy: -118.246070 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -33.623 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -361.676846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.676846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.693479 (E_RNA) where: Base-Base interactions energy: -245.382 where: short stacking energy: -115.524 Base-Backbone interact. energy: -0.310 local terms energy: -116.002097 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -33.250 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -345.290680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.290680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.290680 (E_RNA) where: Base-Base interactions energy: -231.728 where: short stacking energy: -110.007 Base-Backbone interact. energy: 0.358 local terms energy: -113.920036 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -32.917 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -339.879253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.879253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.278390 (E_RNA) where: Base-Base interactions energy: -225.085 where: short stacking energy: -102.032 Base-Backbone interact. energy: -0.011 local terms energy: -115.182506 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -31.350 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -332.477182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.477182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.544397 (E_RNA) where: Base-Base interactions energy: -231.484 where: short stacking energy: -108.245 Base-Backbone interact. energy: -0.039 local terms energy: -101.021719 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -31.722 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: 109 Temperature: 1.150000 Total energy: -299.064743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.064743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.074014 (E_RNA) where: Base-Base interactions energy: -201.251 where: short stacking energy: -92.275 Base-Backbone interact. energy: -0.584 local terms energy: -97.238282 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -21.340 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: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -282.586107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.586107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.638579 (E_RNA) where: Base-Base interactions energy: -188.146 where: short stacking energy: -89.354 Base-Backbone interact. energy: -0.307 local terms energy: -94.185511 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -283.400764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.400764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.462681 (E_RNA) where: Base-Base interactions energy: -185.258 where: short stacking energy: -82.859 Base-Backbone interact. energy: -0.776 local terms energy: -97.428513 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -25.371 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: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -267.807427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.807427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.231794 (E_RNA) where: Base-Base interactions energy: -176.926 where: short stacking energy: -72.820 Base-Backbone interact. energy: -0.621 local terms energy: -90.684661 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -17.059 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -280.151739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.151739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.694541 (E_RNA) where: Base-Base interactions energy: -190.909 where: short stacking energy: -84.830 Base-Backbone interact. energy: -0.256 local terms energy: -89.529484 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -13.295 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -20.091 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -363.768128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.768128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.790567 (E_RNA) where: Base-Base interactions energy: -238.823 where: short stacking energy: -106.777 Base-Backbone interact. energy: -0.028 local terms energy: -124.939328 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -33.822 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -362.247507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.247507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.253479 (E_RNA) where: Base-Base interactions energy: -239.665 where: short stacking energy: -119.376 Base-Backbone interact. energy: -0.005 local terms energy: -122.583382 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -31.306 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: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -351.960838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.960838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.964921 (E_RNA) where: Base-Base interactions energy: -238.492 where: short stacking energy: -113.604 Base-Backbone interact. energy: 0.070 local terms energy: -113.542948 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -34.369 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -339.966688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.966688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.066936 (E_RNA) where: Base-Base interactions energy: -232.922 where: short stacking energy: -104.431 Base-Backbone interact. energy: -0.321 local terms energy: -106.823458 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -31.435 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -335.578994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.578994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.723250 (E_RNA) where: Base-Base interactions energy: -221.169 where: short stacking energy: -110.396 Base-Backbone interact. energy: -0.005 local terms energy: -114.549319 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -32.166 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: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -323.719643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.719643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.725900 (E_RNA) where: Base-Base interactions energy: -221.672 where: short stacking energy: -96.757 Base-Backbone interact. energy: 1.369 local terms energy: -103.422481 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -24.741 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: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -310.213458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.213458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.306983 (E_RNA) where: Base-Base interactions energy: -214.013 where: short stacking energy: -94.428 Base-Backbone interact. energy: -0.443 local terms energy: -95.851234 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -24.633 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: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -296.229264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.229264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.357472 (E_RNA) where: Base-Base interactions energy: -208.842 where: short stacking energy: -97.890 Base-Backbone interact. energy: -0.009 local terms energy: -87.507034 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -12.749 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -29.023 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: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -277.529804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.529804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.831356 (E_RNA) where: Base-Base interactions energy: -184.798 where: short stacking energy: -89.483 Base-Backbone interact. energy: -0.103 local terms energy: -92.931038 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -13.568 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -24.173 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -280.780403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.780403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.018119 (E_RNA) where: Base-Base interactions energy: -181.700 where: short stacking energy: -77.241 Base-Backbone interact. energy: -0.713 local terms energy: -98.605831 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -23.289 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -371.926673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.926673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.151070 (E_RNA) where: Base-Base interactions energy: -255.497 where: short stacking energy: -121.868 Base-Backbone interact. energy: -0.003 local terms energy: -116.651361 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -32.258 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -346.926104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.926104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.984325 (E_RNA) where: Base-Base interactions energy: -237.949 where: short stacking energy: -116.054 Base-Backbone interact. energy: -0.108 local terms energy: -108.927220 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -32.636 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: 111 Temperature: 1.000000 Total energy: -345.106240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.106240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.152724 (E_RNA) where: Base-Base interactions energy: -231.746 where: short stacking energy: -108.081 Base-Backbone interact. energy: -0.059 local terms energy: -113.348429 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -29.266 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: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -350.250747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.250747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.273711 (E_RNA) where: Base-Base interactions energy: -238.271 where: short stacking energy: -116.111 Base-Backbone interact. energy: -0.019 local terms energy: -111.983239 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -31.013 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: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -336.851306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.851306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.992743 (E_RNA) where: Base-Base interactions energy: -234.442 where: short stacking energy: -111.358 Base-Backbone interact. energy: -0.737 local terms energy: -101.813640 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -28.374 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -319.973316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.973316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.166098 (E_RNA) where: Base-Base interactions energy: -221.394 where: short stacking energy: -103.457 Base-Backbone interact. energy: 0.204 local terms energy: -98.976220 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -30.160 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -282.462351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.462351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.885540 (E_RNA) where: Base-Base interactions energy: -192.892 where: short stacking energy: -75.720 Base-Backbone interact. energy: -0.051 local terms energy: -89.941966 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -14.083 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -21.425 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: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -271.301959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.301959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.325802 (E_RNA) where: Base-Base interactions energy: -176.574 where: short stacking energy: -80.685 Base-Backbone interact. energy: -0.005 local terms energy: -94.746341 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -23.308 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -308.054347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.054347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.162007 (E_RNA) where: Base-Base interactions energy: -214.924 where: short stacking energy: -100.813 Base-Backbone interact. energy: -0.035 local terms energy: -93.203192 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -27.879 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: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -302.439346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.439346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.524155 (E_RNA) where: Base-Base interactions energy: -212.445 where: short stacking energy: -99.038 Base-Backbone interact. energy: 0.060 local terms energy: -90.139628 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -10.422 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -25.663 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: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -353.820938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.820938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.860734 (E_RNA) where: Base-Base interactions energy: -241.369 where: short stacking energy: -109.577 Base-Backbone interact. energy: -0.162 local terms energy: -112.329934 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -30.387 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -358.638578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.638578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.716632 (E_RNA) where: Base-Base interactions energy: -247.493 where: short stacking energy: -114.573 Base-Backbone interact. energy: 0.258 local terms energy: -111.482336 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -32.271 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: 112 Temperature: 1.000000 Total energy: -337.542476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.542476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.937742 (E_RNA) where: Base-Base interactions energy: -226.255 where: short stacking energy: -105.151 Base-Backbone interact. energy: -0.414 local terms energy: -111.268271 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -31.739 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -334.485075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.485075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.616875 (E_RNA) where: Base-Base interactions energy: -222.761 where: short stacking energy: -114.870 Base-Backbone interact. energy: -0.001 local terms energy: -111.854809 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -33.249 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: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -341.338985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.338985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.414561 (E_RNA) where: Base-Base interactions energy: -247.082 where: short stacking energy: -106.595 Base-Backbone interact. energy: -0.124 local terms energy: -94.208107 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -25.764 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: 112 Temperature: 1.150000 Total energy: -326.787585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.787585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.913207 (E_RNA) where: Base-Base interactions energy: -234.403 where: short stacking energy: -114.049 Base-Backbone interact. energy: -0.642 local terms energy: -91.867879 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -31.531 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: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -285.127221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.127221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.127221 (E_RNA) where: Base-Base interactions energy: -192.575 where: short stacking energy: -94.138 Base-Backbone interact. energy: -0.186 local terms energy: -92.366193 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -13.985 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -19.648 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: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -291.980494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.980494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.123405 (E_RNA) where: Base-Base interactions energy: -201.641 where: short stacking energy: -80.713 Base-Backbone interact. energy: -0.276 local terms energy: -90.205759 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -18.202 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: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -289.774395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.774395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.888701 (E_RNA) where: Base-Base interactions energy: -199.056 where: short stacking energy: -88.353 Base-Backbone interact. energy: 0.096 local terms energy: -90.928551 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -24.024 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: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -282.546917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.546917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.604563 (E_RNA) where: Base-Base interactions energy: -202.593 where: short stacking energy: -95.012 Base-Backbone interact. energy: -0.023 local terms energy: -79.988382 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -2.592 tors. eta vs tors. theta energy: -22.281 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: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -364.106803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.106803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.124793 (E_RNA) where: Base-Base interactions energy: -242.893 where: short stacking energy: -123.361 Base-Backbone interact. energy: -0.004 local terms energy: -121.228161 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -35.131 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: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -355.261877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.261877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.488381 (E_RNA) where: Base-Base interactions energy: -236.994 where: short stacking energy: -105.721 Base-Backbone interact. energy: -0.118 local terms energy: -118.375872 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -31.913 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: 113 Temperature: 1.000000 Total energy: -338.111732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.111732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.198826 (E_RNA) where: Base-Base interactions energy: -224.706 where: short stacking energy: -99.222 Base-Backbone interact. energy: -0.019 local terms energy: -113.473813 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -32.716 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: 113 Temperature: 1.050000 Total energy: -342.834300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.834300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.100436 (E_RNA) where: Base-Base interactions energy: -237.730 where: short stacking energy: -108.765 Base-Backbone interact. energy: -0.062 local terms energy: -105.308219 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -30.789 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -335.913858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.913858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.063950 (E_RNA) where: Base-Base interactions energy: -228.346 where: short stacking energy: -107.521 Base-Backbone interact. energy: -0.086 local terms energy: -107.631910 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -31.955 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -297.552563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.552563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.577767 (E_RNA) where: Base-Base interactions energy: -198.478 where: short stacking energy: -89.295 Base-Backbone interact. energy: -0.044 local terms energy: -99.056660 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -24.606 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: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -330.248597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.248597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.429340 (E_RNA) where: Base-Base interactions energy: -227.470 where: short stacking energy: -102.564 Base-Backbone interact. energy: -0.377 local terms energy: -102.582677 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -28.247 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -277.300961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.300961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.554503 (E_RNA) where: Base-Base interactions energy: -197.124 where: short stacking energy: -82.388 Base-Backbone interact. energy: -0.117 local terms energy: -80.313414 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -4.777 tors. eta vs tors. theta energy: -19.861 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -269.360936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.360936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.562834 (E_RNA) where: Base-Base interactions energy: -191.110 where: short stacking energy: -80.862 Base-Backbone interact. energy: -0.323 local terms energy: -78.129825 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -15.873 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: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -278.806559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.806559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.926719 (E_RNA) where: Base-Base interactions energy: -188.529 where: short stacking energy: -95.364 Base-Backbone interact. energy: -0.794 local terms energy: -89.604237 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -7.046 tors. eta vs tors. theta energy: -21.464 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: 114 Temperature: 0.900000 Total energy: -361.876037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.876037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.876037 (E_RNA) where: Base-Base interactions energy: -245.545 where: short stacking energy: -116.267 Base-Backbone interact. energy: -0.029 local terms energy: -116.301642 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -32.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -362.360396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.360396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.563181 (E_RNA) where: Base-Base interactions energy: -244.648 where: short stacking energy: -118.794 Base-Backbone interact. energy: -0.003 local terms energy: -117.912661 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -34.193 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: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -344.520799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.520799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.567826 (E_RNA) where: Base-Base interactions energy: -231.055 where: short stacking energy: -111.838 Base-Backbone interact. energy: -0.569 local terms energy: -112.944381 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -29.676 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: 114 Temperature: 1.050000 Total energy: -338.540145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.540145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.664931 (E_RNA) where: Base-Base interactions energy: -227.244 where: short stacking energy: -109.213 Base-Backbone interact. energy: -0.002 local terms energy: -111.418852 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -30.047 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -332.626050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.626050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.771871 (E_RNA) where: Base-Base interactions energy: -233.350 where: short stacking energy: -103.055 Base-Backbone interact. energy: -0.157 local terms energy: -99.264868 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -28.751 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -290.789452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.789452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.822847 (E_RNA) where: Base-Base interactions energy: -198.335 where: short stacking energy: -87.877 Base-Backbone interact. energy: -0.010 local terms energy: -92.478084 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -19.855 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: 114 Temperature: 1.200000 Total energy: -319.294571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.294571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.822962 (E_RNA) where: Base-Base interactions energy: -219.909 where: short stacking energy: -100.163 Base-Backbone interact. energy: 0.639 local terms energy: -100.553304 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -27.613 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -302.384222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.384222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.386384 (E_RNA) where: Base-Base interactions energy: -200.571 where: short stacking energy: -101.702 Base-Backbone interact. energy: -0.122 local terms energy: -101.693469 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -31.779 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: 114 Temperature: 1.300000 Total energy: -270.412586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.412586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.678454 (E_RNA) where: Base-Base interactions energy: -180.510 where: short stacking energy: -83.919 Base-Backbone interact. energy: -0.082 local terms energy: -90.087133 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -21.003 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -285.488655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.488655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.533956 (E_RNA) where: Base-Base interactions energy: -196.773 where: short stacking energy: -84.931 Base-Backbone interact. energy: -0.103 local terms energy: -88.657876 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -23.599 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: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -348.929378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.929378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.929378 (E_RNA) where: Base-Base interactions energy: -229.656 where: short stacking energy: -107.207 Base-Backbone interact. energy: -0.157 local terms energy: -119.116160 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -33.588 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: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -340.458725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.458725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.921260 (E_RNA) where: Base-Base interactions energy: -239.934 where: short stacking energy: -107.520 Base-Backbone interact. energy: -1.040 local terms energy: -99.947789 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -30.923 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -341.276973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.276973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.366335 (E_RNA) where: Base-Base interactions energy: -227.697 where: short stacking energy: -110.447 Base-Backbone interact. energy: -0.001 local terms energy: -113.668679 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -30.317 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -338.178126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.178126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.536582 (E_RNA) where: Base-Base interactions energy: -231.975 where: short stacking energy: -109.608 Base-Backbone interact. energy: -0.004 local terms energy: -106.558231 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -27.214 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -341.049139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.049139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.077082 (E_RNA) where: Base-Base interactions energy: -231.513 where: short stacking energy: -110.961 Base-Backbone interact. energy: -0.021 local terms energy: -109.543185 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -28.682 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: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -327.663266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.663266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.934283 (E_RNA) where: Base-Base interactions energy: -217.291 where: short stacking energy: -102.460 Base-Backbone interact. energy: -0.005 local terms energy: -110.638135 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -31.236 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -312.061197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.061197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.459981 (E_RNA) where: Base-Base interactions energy: -207.254 where: short stacking energy: -98.611 Base-Backbone interact. energy: -0.049 local terms energy: -105.157210 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -25.288 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -274.161316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.161316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.448754 (E_RNA) where: Base-Base interactions energy: -179.926 where: short stacking energy: -81.342 Base-Backbone interact. energy: -0.049 local terms energy: -94.473783 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -21.856 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: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -268.304388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.304388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.607607 (E_RNA) where: Base-Base interactions energy: -175.079 where: short stacking energy: -82.882 Base-Backbone interact. energy: -0.089 local terms energy: -93.439597 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -19.642 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: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -267.228707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.228707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.237488 (E_RNA) where: Base-Base interactions energy: -176.623 where: short stacking energy: -81.126 Base-Backbone interact. energy: -0.443 local terms energy: -90.171463 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -7.423 tors. eta vs tors. theta energy: -18.774 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: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -362.967277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.967277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.057828 (E_RNA) where: Base-Base interactions energy: -241.433 where: short stacking energy: -114.500 Base-Backbone interact. energy: -0.660 local terms energy: -120.964778 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -32.981 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -357.872527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.872527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.114749 (E_RNA) where: Base-Base interactions energy: -252.250 where: short stacking energy: -116.002 Base-Backbone interact. energy: -0.636 local terms energy: -105.229262 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -30.725 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -337.653770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.653770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.890896 (E_RNA) where: Base-Base interactions energy: -227.276 where: short stacking energy: -108.037 Base-Backbone interact. energy: -0.107 local terms energy: -110.508536 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -29.473 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -340.451276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.451276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.575146 (E_RNA) where: Base-Base interactions energy: -235.277 where: short stacking energy: -103.239 Base-Backbone interact. energy: -0.285 local terms energy: -105.012581 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -27.692 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -332.322397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.322397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.492023 (E_RNA) where: Base-Base interactions energy: -218.605 where: short stacking energy: -101.896 Base-Backbone interact. energy: -0.441 local terms energy: -113.446075 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -28.135 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: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -323.664642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.664642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.779916 (E_RNA) where: Base-Base interactions energy: -220.029 where: short stacking energy: -104.406 Base-Backbone interact. energy: -0.001 local terms energy: -103.749725 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -29.932 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: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -295.653215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.653215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.693320 (E_RNA) where: Base-Base interactions energy: -189.926 where: short stacking energy: -101.142 Base-Backbone interact. energy: -0.003 local terms energy: -105.764296 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -30.450 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: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -286.175451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.175451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.425685 (E_RNA) where: Base-Base interactions energy: -193.388 where: short stacking energy: -94.634 Base-Backbone interact. energy: -0.094 local terms energy: -92.943197 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -21.468 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -281.217108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.217108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.384643 (E_RNA) where: Base-Base interactions energy: -206.109 where: short stacking energy: -81.754 Base-Backbone interact. energy: 1.077 local terms energy: -76.352863 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -14.375 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -259.836994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.836994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.322687 (E_RNA) where: Base-Base interactions energy: -178.685 where: short stacking energy: -87.775 Base-Backbone interact. energy: -0.029 local terms energy: -81.608144 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -13.111 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -17.631 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -361.587357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.587357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.607767 (E_RNA) where: Base-Base interactions energy: -244.130 where: short stacking energy: -118.473 Base-Backbone interact. energy: -0.075 local terms energy: -117.402870 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -36.624 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: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -354.908422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.908422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.939814 (E_RNA) where: Base-Base interactions energy: -240.347 where: short stacking energy: -116.657 Base-Backbone interact. energy: 0.788 local terms energy: -115.380132 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -33.975 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: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -340.821463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.821463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.848154 (E_RNA) where: Base-Base interactions energy: -225.035 where: short stacking energy: -111.813 Base-Backbone interact. energy: -0.158 local terms energy: -115.655611 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -27.980 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -343.989149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.989149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.070122 (E_RNA) where: Base-Base interactions energy: -231.655 where: short stacking energy: -119.777 Base-Backbone interact. energy: -0.003 local terms energy: -112.412154 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -31.791 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -335.952513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.952513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.310800 (E_RNA) where: Base-Base interactions energy: -224.910 where: short stacking energy: -110.713 Base-Backbone interact. energy: -0.172 local terms energy: -111.228269 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -32.379 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -327.572376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.572376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.700494 (E_RNA) where: Base-Base interactions energy: -232.864 where: short stacking energy: -119.257 Base-Backbone interact. energy: -0.166 local terms energy: -94.670469 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -31.769 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -327.976732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.976732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.220047 (E_RNA) where: Base-Base interactions energy: -223.635 where: short stacking energy: -101.924 Base-Backbone interact. energy: -0.008 local terms energy: -104.576380 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -31.809 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -266.415541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.415541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.455355 (E_RNA) where: Base-Base interactions energy: -175.092 where: short stacking energy: -75.329 Base-Backbone interact. energy: -0.185 local terms energy: -91.178512 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -15.322 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: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -299.650197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.650197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.853480 (E_RNA) where: Base-Base interactions energy: -198.496 where: short stacking energy: -92.303 Base-Backbone interact. energy: -0.462 local terms energy: -100.894550 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -27.198 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -272.413248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.413248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.473597 (E_RNA) where: Base-Base interactions energy: -169.236 where: short stacking energy: -75.608 Base-Backbone interact. energy: -0.226 local terms energy: -103.012249 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -22.589 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: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -368.303772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.303772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.330004 (E_RNA) where: Base-Base interactions energy: -246.041 where: short stacking energy: -123.550 Base-Backbone interact. energy: -0.007 local terms energy: -122.282351 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -35.658 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: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -359.031833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.031833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.402876 (E_RNA) where: Base-Base interactions energy: -244.287 where: short stacking energy: -113.299 Base-Backbone interact. energy: -0.007 local terms energy: -115.108315 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -34.369 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: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -351.273216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.273216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.533683 (E_RNA) where: Base-Base interactions energy: -239.104 where: short stacking energy: -112.338 Base-Backbone interact. energy: -0.001 local terms energy: -112.428541 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -32.735 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: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -333.980995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.980995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.102694 (E_RNA) where: Base-Base interactions energy: -226.370 where: short stacking energy: -100.445 Base-Backbone interact. energy: 0.543 local terms energy: -108.275876 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -28.903 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: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -307.170881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.170881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.300283 (E_RNA) where: Base-Base interactions energy: -203.015 where: short stacking energy: -109.426 Base-Backbone interact. energy: -0.120 local terms energy: -104.165286 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -28.788 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: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -321.132065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.132065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.273412 (E_RNA) where: Base-Base interactions energy: -211.779 where: short stacking energy: -101.472 Base-Backbone interact. energy: -1.016 local terms energy: -108.477864 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -25.111 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: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -315.570397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.570397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.624903 (E_RNA) where: Base-Base interactions energy: -218.871 where: short stacking energy: -83.552 Base-Backbone interact. energy: 1.125 local terms energy: -97.878456 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -24.359 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -276.771503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.771503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.836717 (E_RNA) where: Base-Base interactions energy: -186.782 where: short stacking energy: -82.404 Base-Backbone interact. energy: -0.221 local terms energy: -89.833767 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -17.816 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: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -297.797590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.797590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.797590 (E_RNA) where: Base-Base interactions energy: -221.261 where: short stacking energy: -99.618 Base-Backbone interact. energy: -0.073 local terms energy: -76.463482 where: bonds (distance) C4'-P energy: -10.915 bonds (distance) P-C4' energy: -11.526 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -22.265 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: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -280.237369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.237369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.260278 (E_RNA) where: Base-Base interactions energy: -196.324 where: short stacking energy: -86.653 Base-Backbone interact. energy: -0.193 local terms energy: -83.743650 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -13.112 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -22.297 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: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -364.431070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.431070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.803946 (E_RNA) where: Base-Base interactions energy: -241.670 where: short stacking energy: -119.870 Base-Backbone interact. energy: -0.053 local terms energy: -123.080537 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -37.145 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: 119 Temperature: 0.950000 Total energy: -366.536611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.536611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.183907 (E_RNA) where: Base-Base interactions energy: -244.411 where: short stacking energy: -118.799 Base-Backbone interact. energy: -0.003 local terms energy: -122.770419 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -35.359 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: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -363.560981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.560981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.627992 (E_RNA) where: Base-Base interactions energy: -248.061 where: short stacking energy: -113.905 Base-Backbone interact. energy: -0.007 local terms energy: -115.560234 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -34.450 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: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -330.642987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.642987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.650165 (E_RNA) where: Base-Base interactions energy: -222.197 where: short stacking energy: -103.644 Base-Backbone interact. energy: -0.112 local terms energy: -108.341283 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -27.629 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: 119 Temperature: 1.100000 Total energy: -346.730277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.730277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.912251 (E_RNA) where: Base-Base interactions energy: -236.398 where: short stacking energy: -112.039 Base-Backbone interact. energy: -0.093 local terms energy: -110.421270 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -34.019 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: 119 Temperature: 1.150000 Total energy: -315.159930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.159930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.428855 (E_RNA) where: Base-Base interactions energy: -223.122 where: short stacking energy: -96.311 Base-Backbone interact. energy: -0.418 local terms energy: -91.889401 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -23.818 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -321.690469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.690469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.012767 (E_RNA) where: Base-Base interactions energy: -219.814 where: short stacking energy: -105.578 Base-Backbone interact. energy: -0.125 local terms energy: -102.073543 where: bonds (distance) C4'-P energy: -11.631 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -28.663 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: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -301.413884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.413884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.465915 (E_RNA) where: Base-Base interactions energy: -214.060 where: short stacking energy: -98.893 Base-Backbone interact. energy: 0.165 local terms energy: -87.571219 where: bonds (distance) C4'-P energy: -6.958 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -26.393 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: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -257.609603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.609603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.863367 (E_RNA) where: Base-Base interactions energy: -167.452 where: short stacking energy: -79.459 Base-Backbone interact. energy: -0.073 local terms energy: -90.338145 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -19.106 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: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -265.342380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.342380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.438742 (E_RNA) where: Base-Base interactions energy: -179.564 where: short stacking energy: -79.640 Base-Backbone interact. energy: 0.068 local terms energy: -85.943179 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -7.499 tors. eta vs tors. theta energy: -18.871 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: 1, replica: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -357.870699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.870699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.136782 (E_RNA) where: Base-Base interactions energy: -235.018 where: short stacking energy: -120.222 Base-Backbone interact. energy: -0.007 local terms energy: -123.111689 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -32.564 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -347.318257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.318257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.402982 (E_RNA) where: Base-Base interactions energy: -232.423 where: short stacking energy: -107.693 Base-Backbone interact. energy: 0.253 local terms energy: -115.232231 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -32.931 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -350.071973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.071973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.106272 (E_RNA) where: Base-Base interactions energy: -243.645 where: short stacking energy: -118.252 Base-Backbone interact. energy: -0.657 local terms energy: -105.803806 where: bonds (distance) C4'-P energy: -12.206 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -34.700 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -331.106442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.106442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.214487 (E_RNA) where: Base-Base interactions energy: -219.059 where: short stacking energy: -111.169 Base-Backbone interact. energy: -0.002 local terms energy: -112.153541 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -32.301 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -331.365251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.365251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.510921 (E_RNA) where: Base-Base interactions energy: -220.141 where: short stacking energy: -103.175 Base-Backbone interact. energy: -0.244 local terms energy: -111.125399 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -27.214 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -310.230063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.230063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.310417 (E_RNA) where: Base-Base interactions energy: -212.304 where: short stacking energy: -96.505 Base-Backbone interact. energy: -0.585 local terms energy: -97.421493 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -26.586 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: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -306.162486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.162486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.388058 (E_RNA) where: Base-Base interactions energy: -210.508 where: short stacking energy: -98.563 Base-Backbone interact. energy: -0.153 local terms energy: -95.726764 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -28.215 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: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -277.984904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.984904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.019556 (E_RNA) where: Base-Base interactions energy: -183.189 where: short stacking energy: -78.920 Base-Backbone interact. energy: -0.416 local terms energy: -94.415199 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -19.354 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: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -271.833823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.833823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.070207 (E_RNA) where: Base-Base interactions energy: -185.430 where: short stacking energy: -80.558 Base-Backbone interact. energy: -0.163 local terms energy: -86.477670 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: -23.569 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -260.636975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.636975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.710457 (E_RNA) where: Base-Base interactions energy: -180.420 where: short stacking energy: -79.106 Base-Backbone interact. energy: -0.111 local terms energy: -80.179021 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -5.951 tors. eta vs tors. theta energy: -19.319 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: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -355.484522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.484522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.633423 (E_RNA) where: Base-Base interactions energy: -243.950 where: short stacking energy: -114.864 Base-Backbone interact. energy: -0.182 local terms energy: -111.501494 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -357.312489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.312489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.338290 (E_RNA) where: Base-Base interactions energy: -246.337 where: short stacking energy: -110.513 Base-Backbone interact. energy: -0.014 local terms energy: -110.987768 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -30.945 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -350.528744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.528744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.577749 (E_RNA) where: Base-Base interactions energy: -233.709 where: short stacking energy: -119.564 Base-Backbone interact. energy: -0.003 local terms energy: -116.865670 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -31.940 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -333.946211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.946211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.382807 (E_RNA) where: Base-Base interactions energy: -224.041 where: short stacking energy: -99.384 Base-Backbone interact. energy: -0.132 local terms energy: -110.209101 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -24.638 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -309.879290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.879290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.040543 (E_RNA) where: Base-Base interactions energy: -202.145 where: short stacking energy: -108.912 Base-Backbone interact. energy: -0.002 local terms energy: -107.894080 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -28.092 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: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -318.068864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.068864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.083753 (E_RNA) where: Base-Base interactions energy: -217.605 where: short stacking energy: -109.719 Base-Backbone interact. energy: -0.042 local terms energy: -100.437001 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -13.578 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -29.965 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: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -293.531673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.531673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.560608 (E_RNA) where: Base-Base interactions energy: -204.460 where: short stacking energy: -95.722 Base-Backbone interact. energy: -0.062 local terms energy: -89.038513 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -24.871 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -275.899034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.899034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.941978 (E_RNA) where: Base-Base interactions energy: -184.124 where: short stacking energy: -89.997 Base-Backbone interact. energy: -0.432 local terms energy: -91.386397 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -27.925 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: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -258.692076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.692076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.772678 (E_RNA) where: Base-Base interactions energy: -169.709 where: short stacking energy: -75.920 Base-Backbone interact. energy: -0.261 local terms energy: -88.802920 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -19.285 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: 121 Temperature: 1.350000 Total energy: -259.623130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.623130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.666861 (E_RNA) where: Base-Base interactions energy: -166.593 where: short stacking energy: -74.506 Base-Backbone interact. energy: -0.817 local terms energy: -92.257187 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -16.562 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: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -361.617256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.617256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.229621 (E_RNA) where: Base-Base interactions energy: -246.426 where: short stacking energy: -120.982 Base-Backbone interact. energy: -0.006 local terms energy: -115.798189 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -35.459 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: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -363.127454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.127454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.328769 (E_RNA) where: Base-Base interactions energy: -245.986 where: short stacking energy: -122.231 Base-Backbone interact. energy: -0.026 local terms energy: -117.316777 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -33.575 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -336.317566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.317566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.509854 (E_RNA) where: Base-Base interactions energy: -235.341 where: short stacking energy: -109.016 Base-Backbone interact. energy: -0.457 local terms energy: -100.712328 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -25.044 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -341.287112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.287112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.402048 (E_RNA) where: Base-Base interactions energy: -230.884 where: short stacking energy: -107.989 Base-Backbone interact. energy: -0.021 local terms energy: -110.497635 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -29.776 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: 122 Temperature: 1.100000 Total energy: -338.847920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.847920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.866285 (E_RNA) where: Base-Base interactions energy: -232.199 where: short stacking energy: -105.616 Base-Backbone interact. energy: 0.579 local terms energy: -107.246258 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -25.494 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: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -305.022495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.022495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.255759 (E_RNA) where: Base-Base interactions energy: -201.132 where: short stacking energy: -107.191 Base-Backbone interact. energy: -0.040 local terms energy: -104.083036 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -25.475 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: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -293.694836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.694836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.696786 (E_RNA) where: Base-Base interactions energy: -197.312 where: short stacking energy: -88.005 Base-Backbone interact. energy: -0.389 local terms energy: -95.995244 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -20.349 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: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -277.644194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.644194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.690911 (E_RNA) where: Base-Base interactions energy: -185.927 where: short stacking energy: -78.432 Base-Backbone interact. energy: -0.589 local terms energy: -91.175387 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -22.166 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: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -266.988704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.988704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.036748 (E_RNA) where: Base-Base interactions energy: -176.613 where: short stacking energy: -79.524 Base-Backbone interact. energy: -0.127 local terms energy: -90.297097 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -18.120 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: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -257.952351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.952351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.059298 (E_RNA) where: Base-Base interactions energy: -175.371 where: short stacking energy: -78.366 Base-Backbone interact. energy: -0.128 local terms energy: -82.560391 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -15.165 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: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -358.079851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.079851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.140591 (E_RNA) where: Base-Base interactions energy: -239.390 where: short stacking energy: -118.337 Base-Backbone interact. energy: 0.768 local terms energy: -119.518967 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -33.799 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: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -363.619359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.619359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.782403 (E_RNA) where: Base-Base interactions energy: -246.499 where: short stacking energy: -121.796 Base-Backbone interact. energy: -0.056 local terms energy: -117.227719 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -33.735 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -348.490826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.490826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.899087 (E_RNA) where: Base-Base interactions energy: -237.785 where: short stacking energy: -118.035 Base-Backbone interact. energy: -0.008 local terms energy: -111.106275 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -30.647 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: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -336.290126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.290126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.359104 (E_RNA) where: Base-Base interactions energy: -227.872 where: short stacking energy: -118.031 Base-Backbone interact. energy: -0.003 local terms energy: -108.483949 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -31.319 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: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -331.314839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.314839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.503605 (E_RNA) where: Base-Base interactions energy: -230.673 where: short stacking energy: -101.145 Base-Backbone interact. energy: 0.371 local terms energy: -101.201505 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -28.796 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: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -293.678190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.678190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.720518 (E_RNA) where: Base-Base interactions energy: -199.575 where: short stacking energy: -87.699 Base-Backbone interact. energy: -0.119 local terms energy: -94.026780 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -23.137 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: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -288.706888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.706888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.022403 (E_RNA) where: Base-Base interactions energy: -202.360 where: short stacking energy: -88.067 Base-Backbone interact. energy: -0.059 local terms energy: -86.604267 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -2.829 tors. eta vs tors. theta energy: -23.444 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -278.247461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.247461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.334988 (E_RNA) where: Base-Base interactions energy: -186.620 where: short stacking energy: -90.495 Base-Backbone interact. energy: -0.177 local terms energy: -91.537685 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -28.130 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: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -276.721096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.721096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.828317 (E_RNA) where: Base-Base interactions energy: -200.266 where: short stacking energy: -76.298 Base-Backbone interact. energy: -0.324 local terms energy: -76.237637 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -13.052 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -17.057 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: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -258.173499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.173499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.285899 (E_RNA) where: Base-Base interactions energy: -189.178 where: short stacking energy: -94.655 Base-Backbone interact. energy: -0.074 local terms energy: -69.034056 where: bonds (distance) C4'-P energy: -9.857 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -16.950 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: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -360.512185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.512185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.587334 (E_RNA) where: Base-Base interactions energy: -243.855 where: short stacking energy: -121.588 Base-Backbone interact. energy: -0.008 local terms energy: -116.724921 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -33.550 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -357.521904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.521904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.847811 (E_RNA) where: Base-Base interactions energy: -242.416 where: short stacking energy: -115.667 Base-Backbone interact. energy: -0.001 local terms energy: -115.430681 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -31.515 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: 124 Temperature: 1.000000 Total energy: -349.076045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.076045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.206627 (E_RNA) where: Base-Base interactions energy: -229.596 where: short stacking energy: -107.621 Base-Backbone interact. energy: -0.031 local terms energy: -119.579233 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -28.091 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: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -346.551510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.551510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.768376 (E_RNA) where: Base-Base interactions energy: -241.313 where: short stacking energy: -114.639 Base-Backbone interact. energy: -0.005 local terms energy: -105.450783 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -29.073 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: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -338.962955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.962955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.991660 (E_RNA) where: Base-Base interactions energy: -236.236 where: short stacking energy: -108.905 Base-Backbone interact. energy: -0.032 local terms energy: -102.723735 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -29.536 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: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -294.675935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.675935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.722813 (E_RNA) where: Base-Base interactions energy: -207.087 where: short stacking energy: -90.257 Base-Backbone interact. energy: -0.234 local terms energy: -87.402024 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -11.940 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -17.422 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: 124 Temperature: 1.200000 Total energy: -293.028972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.028972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.098432 (E_RNA) where: Base-Base interactions energy: -196.916 where: short stacking energy: -92.474 Base-Backbone interact. energy: -0.149 local terms energy: -96.033979 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -22.244 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: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -307.455899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.455899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.598242 (E_RNA) where: Base-Base interactions energy: -210.189 where: short stacking energy: -99.227 Base-Backbone interact. energy: -0.228 local terms energy: -97.181036 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -24.058 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: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -259.981318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.981318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.035926 (E_RNA) where: Base-Base interactions energy: -178.809 where: short stacking energy: -82.730 Base-Backbone interact. energy: -0.079 local terms energy: -81.148634 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -15.273 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: 124 Temperature: 1.350000 Total energy: -275.903879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.903879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.047484 (E_RNA) where: Base-Base interactions energy: -180.149 where: short stacking energy: -79.603 Base-Backbone interact. energy: 0.840 local terms energy: -96.739107 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -22.386 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: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -352.439319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.439319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.904909 (E_RNA) where: Base-Base interactions energy: -242.983 where: short stacking energy: -118.759 Base-Backbone interact. energy: -0.272 local terms energy: -109.650110 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -29.044 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: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -355.049254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.049254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.066359 (E_RNA) where: Base-Base interactions energy: -245.519 where: short stacking energy: -120.346 Base-Backbone interact. energy: -0.002 local terms energy: -109.546232 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -32.159 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -354.904507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.904507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.158505 (E_RNA) where: Base-Base interactions energy: -237.239 where: short stacking energy: -117.287 Base-Backbone interact. energy: -0.026 local terms energy: -117.893302 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -33.909 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -342.653521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.653521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.772331 (E_RNA) where: Base-Base interactions energy: -241.579 where: short stacking energy: -123.223 Base-Backbone interact. energy: -0.003 local terms energy: -101.190605 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -32.382 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: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -337.036891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.036891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.234960 (E_RNA) where: Base-Base interactions energy: -236.088 where: short stacking energy: -114.239 Base-Backbone interact. energy: -0.015 local terms energy: -101.131884 where: bonds (distance) C4'-P energy: -10.968 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -33.730 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -287.865261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.865261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.902909 (E_RNA) where: Base-Base interactions energy: -199.677 where: short stacking energy: -94.843 Base-Backbone interact. energy: -0.088 local terms energy: -88.137906 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -20.838 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -271.806108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.806108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.020551 (E_RNA) where: Base-Base interactions energy: -175.425 where: short stacking energy: -82.515 Base-Backbone interact. energy: -0.306 local terms energy: -96.289511 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -25.421 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -279.205135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.205135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.608127 (E_RNA) where: Base-Base interactions energy: -175.231 where: short stacking energy: -88.947 Base-Backbone interact. energy: -0.593 local terms energy: -103.784613 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -22.932 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: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -278.850629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.850629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.029786 (E_RNA) where: Base-Base interactions energy: -182.876 where: short stacking energy: -83.102 Base-Backbone interact. energy: 1.254 local terms energy: -97.407199 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -24.804 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: 125 Temperature: 1.350000 Total energy: -260.351296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.351296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.757336 (E_RNA) where: Base-Base interactions energy: -176.726 where: short stacking energy: -85.118 Base-Backbone interact. energy: -0.122 local terms energy: -83.909270 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -17.375 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: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -357.005815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.005815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.044296 (E_RNA) where: Base-Base interactions energy: -244.762 where: short stacking energy: -116.747 Base-Backbone interact. energy: -0.062 local terms energy: -112.220168 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -30.650 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -358.400807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.400807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.435886 (E_RNA) where: Base-Base interactions energy: -232.438 where: short stacking energy: -116.257 Base-Backbone interact. energy: -0.172 local terms energy: -125.825506 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -36.178 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -347.255654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.255654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.578055 (E_RNA) where: Base-Base interactions energy: -236.081 where: short stacking energy: -112.124 Base-Backbone interact. energy: -0.046 local terms energy: -111.451076 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -35.284 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -341.146565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.146565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.200055 (E_RNA) where: Base-Base interactions energy: -233.521 where: short stacking energy: -118.460 Base-Backbone interact. energy: 0.705 local terms energy: -108.383926 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -31.589 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: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -326.509597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.509597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.645683 (E_RNA) where: Base-Base interactions energy: -216.164 where: short stacking energy: -97.863 Base-Backbone interact. energy: 0.331 local terms energy: -110.813150 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -29.996 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -325.835297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.835297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.001075 (E_RNA) where: Base-Base interactions energy: -227.708 where: short stacking energy: -110.745 Base-Backbone interact. energy: -0.411 local terms energy: -97.882523 where: bonds (distance) C4'-P energy: -9.584 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -29.567 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: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -297.657585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.657585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.695871 (E_RNA) where: Base-Base interactions energy: -197.893 where: short stacking energy: -95.656 Base-Backbone interact. energy: -0.039 local terms energy: -99.763909 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -21.805 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -283.036945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.036945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.099132 (E_RNA) where: Base-Base interactions energy: -186.509 where: short stacking energy: -88.095 Base-Backbone interact. energy: -0.144 local terms energy: -96.445644 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -24.306 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: 126 Temperature: 1.300000 Total energy: -279.841393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.841393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.872694 (E_RNA) where: Base-Base interactions energy: -189.095 where: short stacking energy: -82.281 Base-Backbone interact. energy: 0.150 local terms energy: -90.928464 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -19.671 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: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -251.212499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.212499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.298788 (E_RNA) where: Base-Base interactions energy: -165.414 where: short stacking energy: -71.986 Base-Backbone interact. energy: -0.198 local terms energy: -85.686427 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -19.589 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -363.747082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.747082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.873326 (E_RNA) where: Base-Base interactions energy: -245.382 where: short stacking energy: -122.270 Base-Backbone interact. energy: -0.046 local terms energy: -118.445781 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -36.261 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -362.901034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.901034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.275228 (E_RNA) where: Base-Base interactions energy: -245.205 where: short stacking energy: -115.942 Base-Backbone interact. energy: 0.569 local terms energy: -118.638876 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -34.955 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: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -357.865254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.865254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.898870 (E_RNA) where: Base-Base interactions energy: -241.336 where: short stacking energy: -117.931 Base-Backbone interact. energy: -0.002 local terms energy: -116.560776 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -31.412 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -337.449757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.449757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.678336 (E_RNA) where: Base-Base interactions energy: -224.749 where: short stacking energy: -112.368 Base-Backbone interact. energy: 0.064 local terms energy: -112.993832 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -30.094 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -328.390516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.390516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.406644 (E_RNA) where: Base-Base interactions energy: -228.001 where: short stacking energy: -111.816 Base-Backbone interact. energy: -0.015 local terms energy: -100.390925 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -29.101 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: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -321.794865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.794865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.849324 (E_RNA) where: Base-Base interactions energy: -221.237 where: short stacking energy: -104.939 Base-Backbone interact. energy: -0.110 local terms energy: -100.502660 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -31.150 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: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -286.193250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.193250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.314943 (E_RNA) where: Base-Base interactions energy: -187.326 where: short stacking energy: -91.973 Base-Backbone interact. energy: -0.055 local terms energy: -98.934324 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -22.277 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: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -290.587840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.587840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.705751 (E_RNA) where: Base-Base interactions energy: -193.907 where: short stacking energy: -91.855 Base-Backbone interact. energy: -0.182 local terms energy: -96.616537 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -23.748 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -272.380093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.380093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.495467 (E_RNA) where: Base-Base interactions energy: -170.742 where: short stacking energy: -73.207 Base-Backbone interact. energy: -0.305 local terms energy: -101.448700 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -28.919 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: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -265.607426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.607426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.724737 (E_RNA) where: Base-Base interactions energy: -180.092 where: short stacking energy: -80.993 Base-Backbone interact. energy: -1.415 local terms energy: -84.217709 where: bonds (distance) C4'-P energy: -10.865 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -21.396 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: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -365.355836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.355836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.464509 (E_RNA) where: Base-Base interactions energy: -247.837 where: short stacking energy: -120.911 Base-Backbone interact. energy: -0.058 local terms energy: -117.569834 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -35.118 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -357.195679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.195679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.213211 (E_RNA) where: Base-Base interactions energy: -244.912 where: short stacking energy: -122.775 Base-Backbone interact. energy: -0.011 local terms energy: -112.289923 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -35.532 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: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -345.720843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.720843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.857588 (E_RNA) where: Base-Base interactions energy: -238.584 where: short stacking energy: -108.659 Base-Backbone interact. energy: -0.163 local terms energy: -107.110895 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -30.952 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -337.710249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.710249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.969566 (E_RNA) where: Base-Base interactions energy: -234.303 where: short stacking energy: -113.088 Base-Backbone interact. energy: -0.016 local terms energy: -103.650891 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -33.857 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -335.112751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.112751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.124297 (E_RNA) where: Base-Base interactions energy: -238.835 where: short stacking energy: -110.705 Base-Backbone interact. energy: -0.206 local terms energy: -96.083266 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -27.651 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -323.556966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.556966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.103931 (E_RNA) where: Base-Base interactions energy: -226.654 where: short stacking energy: -106.640 Base-Backbone interact. energy: -0.569 local terms energy: -96.880548 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -29.708 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -306.112329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.112329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.637687 (E_RNA) where: Base-Base interactions energy: -205.990 where: short stacking energy: -96.982 Base-Backbone interact. energy: -0.593 local terms energy: -100.054734 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -28.460 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -290.470446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.470446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.541792 (E_RNA) where: Base-Base interactions energy: -202.576 where: short stacking energy: -95.124 Base-Backbone interact. energy: -0.053 local terms energy: -87.913128 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -22.794 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: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -277.339505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.339505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.590218 (E_RNA) where: Base-Base interactions energy: -186.703 where: short stacking energy: -77.427 Base-Backbone interact. energy: -0.343 local terms energy: -90.544186 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -22.114 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -249.588968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.588968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.592737 (E_RNA) where: Base-Base interactions energy: -164.783 where: short stacking energy: -69.853 Base-Backbone interact. energy: 0.043 local terms energy: -84.853160 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -15.380 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: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -364.919887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.919887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.075056 (E_RNA) where: Base-Base interactions energy: -244.512 where: short stacking energy: -120.827 Base-Backbone interact. energy: 0.322 local terms energy: -120.884764 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -357.560031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.560031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.746196 (E_RNA) where: Base-Base interactions energy: -243.943 where: short stacking energy: -122.517 Base-Backbone interact. energy: -0.014 local terms energy: -113.789038 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -32.629 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -340.037344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.037344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.086866 (E_RNA) where: Base-Base interactions energy: -224.301 where: short stacking energy: -106.696 Base-Backbone interact. energy: -0.053 local terms energy: -115.733134 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -33.668 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: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -340.319592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.319592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.743981 (E_RNA) where: Base-Base interactions energy: -234.596 where: short stacking energy: -115.896 Base-Backbone interact. energy: -0.197 local terms energy: -105.951109 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -32.843 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: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -347.670772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.670772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.804890 (E_RNA) where: Base-Base interactions energy: -235.217 where: short stacking energy: -111.331 Base-Backbone interact. energy: -0.615 local terms energy: -111.972567 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -32.708 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -324.895431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.895431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.087136 (E_RNA) where: Base-Base interactions energy: -230.767 where: short stacking energy: -106.744 Base-Backbone interact. energy: -0.068 local terms energy: -94.252804 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -29.595 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: 129 Temperature: 1.200000 Total energy: -323.450815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.450815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.719544 (E_RNA) where: Base-Base interactions energy: -223.589 where: short stacking energy: -101.990 Base-Backbone interact. energy: -0.025 local terms energy: -100.106038 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -27.158 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: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -304.835292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.835292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.935999 (E_RNA) where: Base-Base interactions energy: -221.951 where: short stacking energy: -100.480 Base-Backbone interact. energy: 1.923 local terms energy: -84.907658 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -12.828 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -30.086 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: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -258.384698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.384698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.539956 (E_RNA) where: Base-Base interactions energy: -166.691 where: short stacking energy: -81.840 Base-Backbone interact. energy: -0.053 local terms energy: -91.795878 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -19.618 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: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -265.860217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.860217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.932315 (E_RNA) where: Base-Base interactions energy: -180.306 where: short stacking energy: -80.767 Base-Backbone interact. energy: -0.061 local terms energy: -85.565355 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -18.796 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: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -366.699388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.699388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.891055 (E_RNA) where: Base-Base interactions energy: -248.219 where: short stacking energy: -113.255 Base-Backbone interact. energy: 0.565 local terms energy: -119.237357 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -30.036 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: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -356.450557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.450557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.516222 (E_RNA) where: Base-Base interactions energy: -242.917 where: short stacking energy: -119.695 Base-Backbone interact. energy: -0.053 local terms energy: -113.546657 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -35.540 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: 130 Temperature: 1.000000 Total energy: -348.102018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.102018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.398797 (E_RNA) where: Base-Base interactions energy: -235.601 where: short stacking energy: -115.800 Base-Backbone interact. energy: -0.034 local terms energy: -112.763678 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -35.109 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: 130 Temperature: 1.050000 Total energy: -329.855889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.855889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.922126 (E_RNA) where: Base-Base interactions energy: -228.259 where: short stacking energy: -118.779 Base-Backbone interact. energy: -0.001 local terms energy: -101.662860 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -29.690 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: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -327.689858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.689858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.889393 (E_RNA) where: Base-Base interactions energy: -225.028 where: short stacking energy: -100.486 Base-Backbone interact. energy: -0.046 local terms energy: -102.814536 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -27.442 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -321.540282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.540282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.640515 (E_RNA) where: Base-Base interactions energy: -218.987 where: short stacking energy: -99.135 Base-Backbone interact. energy: -0.093 local terms energy: -102.560810 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -26.459 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -331.112359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.112359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.179509 (E_RNA) where: Base-Base interactions energy: -228.455 where: short stacking energy: -111.746 Base-Backbone interact. energy: -0.143 local terms energy: -102.580793 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -27.910 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -273.493181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.493181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.736237 (E_RNA) where: Base-Base interactions energy: -188.559 where: short stacking energy: -82.919 Base-Backbone interact. energy: 2.243 local terms energy: -87.420764 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -22.709 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -274.456219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.456219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.579822 (E_RNA) where: Base-Base interactions energy: -186.091 where: short stacking energy: -84.191 Base-Backbone interact. energy: -0.216 local terms energy: -88.272601 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -19.244 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: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -274.327691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.327691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.543574 (E_RNA) where: Base-Base interactions energy: -181.152 where: short stacking energy: -73.343 Base-Backbone interact. energy: -0.270 local terms energy: -93.121096 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -20.210 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: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -368.044784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.044784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.107678 (E_RNA) where: Base-Base interactions energy: -251.386 where: short stacking energy: -118.735 Base-Backbone interact. energy: 1.329 local terms energy: -118.050244 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -32.248 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -361.316300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.316300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.779400 (E_RNA) where: Base-Base interactions energy: -252.388 where: short stacking energy: -112.626 Base-Backbone interact. energy: -0.305 local terms energy: -109.086923 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -31.555 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -346.798154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.798154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.865540 (E_RNA) where: Base-Base interactions energy: -242.608 where: short stacking energy: -109.416 Base-Backbone interact. energy: -0.043 local terms energy: -104.214408 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -31.679 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: 131 Temperature: 1.050000 Total energy: -338.545956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.545956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.117609 (E_RNA) where: Base-Base interactions energy: -226.343 where: short stacking energy: -109.180 Base-Backbone interact. energy: -0.124 local terms energy: -112.650177 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -31.730 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: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -327.436163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.436163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.436163 (E_RNA) where: Base-Base interactions energy: -225.306 where: short stacking energy: -104.087 Base-Backbone interact. energy: -0.568 local terms energy: -101.561746 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -26.077 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: 131 Temperature: 1.150000 Total energy: -335.562558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.562558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.657193 (E_RNA) where: Base-Base interactions energy: -238.918 where: short stacking energy: -113.078 Base-Backbone interact. energy: -0.005 local terms energy: -96.734069 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -32.179 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: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -324.922622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.922622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.133055 (E_RNA) where: Base-Base interactions energy: -228.361 where: short stacking energy: -103.814 Base-Backbone interact. energy: 2.997 local terms energy: -99.768851 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -27.517 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: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -316.819266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.819266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.088301 (E_RNA) where: Base-Base interactions energy: -225.282 where: short stacking energy: -109.882 Base-Backbone interact. energy: -0.144 local terms energy: -91.662127 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -7.447 tors. eta vs tors. theta energy: -29.097 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -272.941212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.941212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.154618 (E_RNA) where: Base-Base interactions energy: -180.858 where: short stacking energy: -89.058 Base-Backbone interact. energy: -0.214 local terms energy: -92.081840 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -23.661 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: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -268.965736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.965736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.174880 (E_RNA) where: Base-Base interactions energy: -177.541 where: short stacking energy: -81.179 Base-Backbone interact. energy: 0.371 local terms energy: -92.004738 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -21.336 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: 132 Temperature: 0.900000 Total energy: -379.114658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.114658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.353258 (E_RNA) where: Base-Base interactions energy: -255.965 where: short stacking energy: -115.128 Base-Backbone interact. energy: -0.087 local terms energy: -123.301303 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -31.339 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -351.970957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.970957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.080805 (E_RNA) where: Base-Base interactions energy: -240.213 where: short stacking energy: -111.314 Base-Backbone interact. energy: -0.868 local terms energy: -110.999927 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -29.840 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: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -342.919704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.919704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.027529 (E_RNA) where: Base-Base interactions energy: -234.743 where: short stacking energy: -105.940 Base-Backbone interact. energy: -0.307 local terms energy: -107.978212 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -28.955 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: 132 Temperature: 1.050000 Total energy: -334.681218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.681218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.940853 (E_RNA) where: Base-Base interactions energy: -234.967 where: short stacking energy: -106.340 Base-Backbone interact. energy: -0.008 local terms energy: -99.965952 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -27.365 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -326.902409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.902409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.021632 (E_RNA) where: Base-Base interactions energy: -220.598 where: short stacking energy: -100.099 Base-Backbone interact. energy: -0.081 local terms energy: -106.342383 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -27.338 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -326.744703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.744703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.020165 (E_RNA) where: Base-Base interactions energy: -220.628 where: short stacking energy: -94.160 Base-Backbone interact. energy: -0.338 local terms energy: -106.054184 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -22.536 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -290.971404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.971404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.285857 (E_RNA) where: Base-Base interactions energy: -199.901 where: short stacking energy: -94.075 Base-Backbone interact. energy: -0.203 local terms energy: -91.181918 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -5.613 tors. eta vs tors. theta energy: -25.950 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -309.937407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.937407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.483150 (E_RNA) where: Base-Base interactions energy: -217.287 where: short stacking energy: -102.810 Base-Backbone interact. energy: -0.102 local terms energy: -93.093286 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -3.425 tors. eta vs tors. theta energy: -28.358 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -274.918967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.918967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.020955 (E_RNA) where: Base-Base interactions energy: -187.038 where: short stacking energy: -84.228 Base-Backbone interact. energy: 1.121 local terms energy: -89.103872 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -21.303 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: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -260.517582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.517582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.527439 (E_RNA) where: Base-Base interactions energy: -184.070 where: short stacking energy: -89.164 Base-Backbone interact. energy: 5.886 local terms energy: -82.343409 where: bonds (distance) C4'-P energy: -7.262 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -21.502 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: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -363.365295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.365295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.397044 (E_RNA) where: Base-Base interactions energy: -250.407 where: short stacking energy: -103.931 Base-Backbone interact. energy: -0.132 local terms energy: -112.857902 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -30.033 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: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -360.787960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.787960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.835445 (E_RNA) where: Base-Base interactions energy: -245.507 where: short stacking energy: -109.692 Base-Backbone interact. energy: -0.461 local terms energy: -114.867445 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -30.493 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: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -350.162950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.162950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.238588 (E_RNA) where: Base-Base interactions energy: -232.609 where: short stacking energy: -112.914 Base-Backbone interact. energy: -0.049 local terms energy: -117.581049 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -34.824 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: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -343.124670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.124670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.178010 (E_RNA) where: Base-Base interactions energy: -238.907 where: short stacking energy: -116.846 Base-Backbone interact. energy: -0.028 local terms energy: -104.243022 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -30.379 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: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -314.634920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.634920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.896047 (E_RNA) where: Base-Base interactions energy: -218.506 where: short stacking energy: -94.124 Base-Backbone interact. energy: -1.303 local terms energy: -95.087728 where: bonds (distance) C4'-P energy: -11.617 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -26.153 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: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -284.008236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.008236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.249279 (E_RNA) where: Base-Base interactions energy: -186.170 where: short stacking energy: -82.512 Base-Backbone interact. energy: 0.012 local terms energy: -98.091795 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -22.583 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: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -306.804596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.804596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.271435 (E_RNA) where: Base-Base interactions energy: -209.047 where: short stacking energy: -92.739 Base-Backbone interact. energy: -0.149 local terms energy: -98.076161 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -28.629 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -314.024719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.024719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.395352 (E_RNA) where: Base-Base interactions energy: -225.437 where: short stacking energy: -96.754 Base-Backbone interact. energy: -0.638 local terms energy: -88.320524 where: bonds (distance) C4'-P energy: -9.493 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -22.664 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: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -283.174351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.174351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.185161 (E_RNA) where: Base-Base interactions energy: -190.274 where: short stacking energy: -83.372 Base-Backbone interact. energy: 0.290 local terms energy: -93.200336 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -19.461 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: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -258.076444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.076444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.123494 (E_RNA) where: Base-Base interactions energy: -173.151 where: short stacking energy: -78.307 Base-Backbone interact. energy: -0.178 local terms energy: -84.794557 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -23.250 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: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -373.441136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.441136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.445392 (E_RNA) where: Base-Base interactions energy: -259.688 where: short stacking energy: -116.426 Base-Backbone interact. energy: -0.018 local terms energy: -113.739601 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -29.456 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: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -350.978543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.978543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.195280 (E_RNA) where: Base-Base interactions energy: -239.069 where: short stacking energy: -113.901 Base-Backbone interact. energy: -0.618 local terms energy: -111.508412 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -33.797 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -349.909290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.909290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.970934 (E_RNA) where: Base-Base interactions energy: -236.319 where: short stacking energy: -115.574 Base-Backbone interact. energy: -0.004 local terms energy: -113.648862 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -33.263 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: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -349.761013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.761013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.820261 (E_RNA) where: Base-Base interactions energy: -233.994 where: short stacking energy: -105.982 Base-Backbone interact. energy: 0.597 local terms energy: -116.423161 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -29.659 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: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -316.398188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.398188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.439647 (E_RNA) where: Base-Base interactions energy: -209.331 where: short stacking energy: -106.640 Base-Backbone interact. energy: -0.641 local terms energy: -106.467957 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -30.183 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -276.244882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.244882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.468284 (E_RNA) where: Base-Base interactions energy: -181.890 where: short stacking energy: -91.094 Base-Backbone interact. energy: -0.105 local terms energy: -94.473187 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -22.748 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: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -291.712287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.712287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.859071 (E_RNA) where: Base-Base interactions energy: -193.786 where: short stacking energy: -76.809 Base-Backbone interact. energy: -0.478 local terms energy: -97.594888 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -19.998 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: 134 Temperature: 1.250000 Total energy: -268.231843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.231843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.231843 (E_RNA) where: Base-Base interactions energy: -178.767 where: short stacking energy: -74.682 Base-Backbone interact. energy: -0.453 local terms energy: -89.012208 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -14.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -268.237262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.237262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.485604 (E_RNA) where: Base-Base interactions energy: -175.744 where: short stacking energy: -63.505 Base-Backbone interact. energy: 0.707 local terms energy: -93.448459 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -22.323 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: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -299.932857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.932857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.945070 (E_RNA) where: Base-Base interactions energy: -208.814 where: short stacking energy: -95.706 Base-Backbone interact. energy: -0.016 local terms energy: -91.114111 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -28.850 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: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -358.249545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.249545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.345778 (E_RNA) where: Base-Base interactions energy: -246.896 where: short stacking energy: -105.704 Base-Backbone interact. energy: 0.340 local terms energy: -111.790252 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -27.757 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -346.073018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.073018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.444932 (E_RNA) where: Base-Base interactions energy: -237.724 where: short stacking energy: -112.341 Base-Backbone interact. energy: -0.150 local terms energy: -108.570849 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -29.509 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -356.472255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.472255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.557789 (E_RNA) where: Base-Base interactions energy: -238.874 where: short stacking energy: -118.631 Base-Backbone interact. energy: -0.034 local terms energy: -117.649857 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -33.290 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: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -314.406687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.406687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.412242 (E_RNA) where: Base-Base interactions energy: -209.569 where: short stacking energy: -104.627 Base-Backbone interact. energy: -0.006 local terms energy: -104.837714 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -27.955 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: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -335.787860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.787860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.918391 (E_RNA) where: Base-Base interactions energy: -229.207 where: short stacking energy: -114.624 Base-Backbone interact. energy: -0.012 local terms energy: -106.698669 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -31.550 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: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -327.361859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.361859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.754300 (E_RNA) where: Base-Base interactions energy: -220.799 where: short stacking energy: -105.259 Base-Backbone interact. energy: -0.064 local terms energy: -106.891113 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -27.089 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -272.266480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.266480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.422893 (E_RNA) where: Base-Base interactions energy: -183.645 where: short stacking energy: -85.642 Base-Backbone interact. energy: -1.266 local terms energy: -87.511652 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -21.813 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: 135 Temperature: 1.250000 Total energy: -299.913773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.913773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.422554 (E_RNA) where: Base-Base interactions energy: -205.341 where: short stacking energy: -88.249 Base-Backbone interact. energy: -0.323 local terms energy: -94.759243 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -13.971 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -27.990 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -283.185257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.185257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.396323 (E_RNA) where: Base-Base interactions energy: -190.096 where: short stacking energy: -95.807 Base-Backbone interact. energy: -0.008 local terms energy: -93.292656 where: bonds (distance) C4'-P energy: -9.081 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -24.427 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -285.798283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.798283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.927503 (E_RNA) where: Base-Base interactions energy: -190.607 where: short stacking energy: -93.826 Base-Backbone interact. energy: 2.042 local terms energy: -97.362725 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -29.552 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -363.072778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.072778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.163949 (E_RNA) where: Base-Base interactions energy: -253.340 where: short stacking energy: -106.695 Base-Backbone interact. energy: -0.088 local terms energy: -109.735837 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -27.969 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -352.767137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.767137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.950257 (E_RNA) where: Base-Base interactions energy: -243.116 where: short stacking energy: -102.214 Base-Backbone interact. energy: -0.920 local terms energy: -108.914580 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -28.161 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: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -353.090405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.090405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.120951 (E_RNA) where: Base-Base interactions energy: -238.071 where: short stacking energy: -112.903 Base-Backbone interact. energy: -0.212 local terms energy: -114.838332 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -32.438 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: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -334.077127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.077127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.129935 (E_RNA) where: Base-Base interactions energy: -236.717 where: short stacking energy: -108.325 Base-Backbone interact. energy: -0.148 local terms energy: -97.265136 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -26.354 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -324.873670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.873670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.037545 (E_RNA) where: Base-Base interactions energy: -218.434 where: short stacking energy: -103.449 Base-Backbone interact. energy: -0.043 local terms energy: -106.559839 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -26.941 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: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -299.884414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.884414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.887103 (E_RNA) where: Base-Base interactions energy: -208.527 where: short stacking energy: -82.958 Base-Backbone interact. energy: -0.145 local terms energy: -91.214638 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -18.471 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: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -289.798538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.798538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.846497 (E_RNA) where: Base-Base interactions energy: -191.464 where: short stacking energy: -90.226 Base-Backbone interact. energy: -0.012 local terms energy: -98.370345 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -26.321 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -297.542126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.542126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.914025 (E_RNA) where: Base-Base interactions energy: -198.276 where: short stacking energy: -98.682 Base-Backbone interact. energy: -0.265 local terms energy: -99.372854 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -26.254 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: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -267.401760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.401760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.415735 (E_RNA) where: Base-Base interactions energy: -190.688 where: short stacking energy: -75.162 Base-Backbone interact. energy: -0.167 local terms energy: -76.560675 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -9.481 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -13.151 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: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -259.059794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.059794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.213865 (E_RNA) where: Base-Base interactions energy: -174.116 where: short stacking energy: -80.354 Base-Backbone interact. energy: 0.142 local terms energy: -85.239777 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -19.200 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: 137 Temperature: 0.900000 Total energy: -373.804742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.804742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.825793 (E_RNA) where: Base-Base interactions energy: -255.897 where: short stacking energy: -114.542 Base-Backbone interact. energy: 0.071 local terms energy: -118.000075 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -30.638 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: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -367.352268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.352268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.386649 (E_RNA) where: Base-Base interactions energy: -239.469 where: short stacking energy: -110.327 Base-Backbone interact. energy: -0.002 local terms energy: -127.915629 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -34.424 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -337.068815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.068815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.106174 (E_RNA) where: Base-Base interactions energy: -234.097 where: short stacking energy: -111.321 Base-Backbone interact. energy: -0.008 local terms energy: -103.000958 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -27.795 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: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -331.577534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.577534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.679477 (E_RNA) where: Base-Base interactions energy: -224.390 where: short stacking energy: -105.680 Base-Backbone interact. energy: 0.197 local terms energy: -107.486241 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -28.898 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -320.223714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.223714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.282483 (E_RNA) where: Base-Base interactions energy: -221.028 where: short stacking energy: -101.029 Base-Backbone interact. energy: -0.061 local terms energy: -99.193203 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -29.310 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: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -322.019990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.019990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.237207 (E_RNA) where: Base-Base interactions energy: -203.136 where: short stacking energy: -95.033 Base-Backbone interact. energy: -0.132 local terms energy: -118.969410 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -27.789 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: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -300.879246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.879246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.314469 (E_RNA) where: Base-Base interactions energy: -216.826 where: short stacking energy: -81.981 Base-Backbone interact. energy: 0.201 local terms energy: -84.689569 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -20.444 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -275.444105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.444105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.497058 (E_RNA) where: Base-Base interactions energy: -179.850 where: short stacking energy: -81.385 Base-Backbone interact. energy: -0.106 local terms energy: -95.541222 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -21.621 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: 9, replica: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -264.570927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.570927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.624423 (E_RNA) where: Base-Base interactions energy: -179.610 where: short stacking energy: -72.896 Base-Backbone interact. energy: -0.180 local terms energy: -84.834604 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -18.280 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: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -260.331573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.331573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.427937 (E_RNA) where: Base-Base interactions energy: -179.404 where: short stacking energy: -75.954 Base-Backbone interact. energy: 0.146 local terms energy: -81.170304 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -13.981 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -17.167 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: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -371.636009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.636009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.019357 (E_RNA) where: Base-Base interactions energy: -252.968 where: short stacking energy: -116.825 Base-Backbone interact. energy: -0.016 local terms energy: -119.036074 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -33.170 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -363.031635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.031635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.322055 (E_RNA) where: Base-Base interactions energy: -255.900 where: short stacking energy: -117.096 Base-Backbone interact. energy: -0.003 local terms energy: -107.418953 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -32.379 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -340.701638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.701638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.794035 (E_RNA) where: Base-Base interactions energy: -240.783 where: short stacking energy: -109.422 Base-Backbone interact. energy: 0.607 local terms energy: -100.618314 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -27.287 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: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -341.945876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.945876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.125749 (E_RNA) where: Base-Base interactions energy: -226.796 where: short stacking energy: -102.340 Base-Backbone interact. energy: -0.429 local terms energy: -114.900881 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -28.616 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: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -331.148928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.148928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.176239 (E_RNA) where: Base-Base interactions energy: -232.620 where: short stacking energy: -103.272 Base-Backbone interact. energy: -0.065 local terms energy: -98.490671 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -23.031 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: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -307.963914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.963914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.964081 (E_RNA) where: Base-Base interactions energy: -204.796 where: short stacking energy: -96.725 Base-Backbone interact. energy: -0.038 local terms energy: -103.129348 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -25.212 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: 138 Temperature: 1.200000 Total energy: -283.451643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.451643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.573197 (E_RNA) where: Base-Base interactions energy: -189.863 where: short stacking energy: -96.050 Base-Backbone interact. energy: -0.203 local terms energy: -93.507916 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -23.327 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: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -276.838502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.838502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.873702 (E_RNA) where: Base-Base interactions energy: -193.197 where: short stacking energy: -87.780 Base-Backbone interact. energy: -0.296 local terms energy: -83.380401 where: bonds (distance) C4'-P energy: -6.690 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -23.793 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: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -275.131659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.131659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.254708 (E_RNA) where: Base-Base interactions energy: -194.385 where: short stacking energy: -84.827 Base-Backbone interact. energy: -0.269 local terms energy: -80.601151 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -3.818 tors. eta vs tors. theta energy: -14.769 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: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -268.888771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.888771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.978277 (E_RNA) where: Base-Base interactions energy: -171.483 where: short stacking energy: -82.886 Base-Backbone interact. energy: -0.303 local terms energy: -97.192361 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -19.107 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: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -372.515324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.515324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.623068 (E_RNA) where: Base-Base interactions energy: -253.984 where: short stacking energy: -120.237 Base-Backbone interact. energy: -0.008 local terms energy: -118.630852 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -34.338 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: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -368.338458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.338458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.596370 (E_RNA) where: Base-Base interactions energy: -260.733 where: short stacking energy: -122.817 Base-Backbone interact. energy: -0.037 local terms energy: -107.826235 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -33.886 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -348.249283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.249283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.291818 (E_RNA) where: Base-Base interactions energy: -242.431 where: short stacking energy: -114.401 Base-Backbone interact. energy: -0.106 local terms energy: -105.754761 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -31.470 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: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -350.594320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.594320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.074599 (E_RNA) where: Base-Base interactions energy: -244.798 where: short stacking energy: -114.461 Base-Backbone interact. energy: 0.091 local terms energy: -106.366909 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -28.808 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -342.386578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.386578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.386578 (E_RNA) where: Base-Base interactions energy: -233.311 where: short stacking energy: -101.582 Base-Backbone interact. energy: -0.228 local terms energy: -108.847482 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -28.709 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: 139 Temperature: 1.150000 Total energy: -313.974889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.974889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.179315 (E_RNA) where: Base-Base interactions energy: -217.978 where: short stacking energy: -100.294 Base-Backbone interact. energy: -0.034 local terms energy: -96.166725 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -24.249 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: 139 Temperature: 1.200000 Total energy: -311.348720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.348720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.572008 (E_RNA) where: Base-Base interactions energy: -218.540 where: short stacking energy: -103.199 Base-Backbone interact. energy: -0.252 local terms energy: -92.779970 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -26.448 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -275.809938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.809938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.896515 (E_RNA) where: Base-Base interactions energy: -175.233 where: short stacking energy: -82.903 Base-Backbone interact. energy: -0.011 local terms energy: -100.653275 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -19.177 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: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -265.292987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.292987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.821976 (E_RNA) where: Base-Base interactions energy: -171.019 where: short stacking energy: -81.245 Base-Backbone interact. energy: -0.067 local terms energy: -94.736121 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -18.798 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -270.901245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.901245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.952660 (E_RNA) where: Base-Base interactions energy: -193.849 where: short stacking energy: -87.511 Base-Backbone interact. energy: -0.180 local terms energy: -76.923157 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -13.290 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -22.046 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: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -354.961726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.961726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.961726 (E_RNA) where: Base-Base interactions energy: -240.432 where: short stacking energy: -108.224 Base-Backbone interact. energy: -0.004 local terms energy: -114.525675 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -28.467 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: 140 Temperature: 0.950000 Total energy: -350.551324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.551324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.760007 (E_RNA) where: Base-Base interactions energy: -240.975 where: short stacking energy: -109.427 Base-Backbone interact. energy: 0.208 local terms energy: -109.993420 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -29.928 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: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -356.307707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.307707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.790443 (E_RNA) where: Base-Base interactions energy: -238.198 where: short stacking energy: -113.491 Base-Backbone interact. energy: -0.044 local terms energy: -118.547559 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -31.409 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: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -330.966818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.966818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.251460 (E_RNA) where: Base-Base interactions energy: -222.032 where: short stacking energy: -107.566 Base-Backbone interact. energy: -0.054 local terms energy: -109.165316 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -29.179 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -332.013454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.013454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.274974 (E_RNA) where: Base-Base interactions energy: -232.107 where: short stacking energy: -103.584 Base-Backbone interact. energy: -1.949 local terms energy: -98.218822 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -12.969 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -25.468 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: 140 Temperature: 1.150000 Total energy: -339.957591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.957591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.286511 (E_RNA) where: Base-Base interactions energy: -235.985 where: short stacking energy: -113.724 Base-Backbone interact. energy: -0.259 local terms energy: -104.043110 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -30.011 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -319.118547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.118547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.234068 (E_RNA) where: Base-Base interactions energy: -219.196 where: short stacking energy: -102.435 Base-Backbone interact. energy: -0.719 local terms energy: -99.318360 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -28.697 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: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -274.380159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.380159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.615900 (E_RNA) where: Base-Base interactions energy: -178.587 where: short stacking energy: -78.962 Base-Backbone interact. energy: -0.156 local terms energy: -95.872088 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -20.732 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -267.339120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.339120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.503151 (E_RNA) where: Base-Base interactions energy: -182.253 where: short stacking energy: -83.265 Base-Backbone interact. energy: -0.264 local terms energy: -84.986105 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -9.161 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -21.662 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: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -273.293628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.293628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.309896 (E_RNA) where: Base-Base interactions energy: -189.374 where: short stacking energy: -85.232 Base-Backbone interact. energy: -0.078 local terms energy: -83.857565 where: bonds (distance) C4'-P energy: -12.485 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -5.794 tors. eta vs tors. theta energy: -22.577 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: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -359.142037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.142037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.147861 (E_RNA) where: Base-Base interactions energy: -238.525 where: short stacking energy: -114.497 Base-Backbone interact. energy: -0.003 local terms energy: -120.619234 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -30.346 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: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -350.545842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.545842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.663953 (E_RNA) where: Base-Base interactions energy: -237.045 where: short stacking energy: -116.997 Base-Backbone interact. energy: -0.009 local terms energy: -113.609918 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -32.401 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -350.629504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.629504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.954922 (E_RNA) where: Base-Base interactions energy: -235.411 where: short stacking energy: -114.307 Base-Backbone interact. energy: -0.004 local terms energy: -115.540192 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -350.636086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.636086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.636086 (E_RNA) where: Base-Base interactions energy: -238.906 where: short stacking energy: -118.913 Base-Backbone interact. energy: -0.090 local terms energy: -111.640793 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -28.960 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: 141 Temperature: 1.100000 Total energy: -316.287313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.287313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.326842 (E_RNA) where: Base-Base interactions energy: -210.249 where: short stacking energy: -96.300 Base-Backbone interact. energy: -0.041 local terms energy: -106.036454 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -25.866 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: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -332.727269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.727269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.846094 (E_RNA) where: Base-Base interactions energy: -230.645 where: short stacking energy: -102.831 Base-Backbone interact. energy: -0.530 local terms energy: -101.670782 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -25.428 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -319.094033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.094033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.744939 (E_RNA) where: Base-Base interactions energy: -217.670 where: short stacking energy: -103.691 Base-Backbone interact. energy: 1.215 local terms energy: -103.288982 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -28.604 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -279.613743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.613743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.805007 (E_RNA) where: Base-Base interactions energy: -187.876 where: short stacking energy: -88.910 Base-Backbone interact. energy: -0.258 local terms energy: -91.670913 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -18.989 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -275.124317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.124317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.442679 (E_RNA) where: Base-Base interactions energy: -176.688 where: short stacking energy: -75.786 Base-Backbone interact. energy: -0.282 local terms energy: -98.472759 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -18.261 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: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -275.477635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.477635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.693693 (E_RNA) where: Base-Base interactions energy: -190.998 where: short stacking energy: -83.909 Base-Backbone interact. energy: 0.370 local terms energy: -85.065062 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -19.881 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: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -353.182499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.182499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.439365 (E_RNA) where: Base-Base interactions energy: -235.843 where: short stacking energy: -116.187 Base-Backbone interact. energy: -0.007 local terms energy: -117.589501 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -32.740 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -344.322346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.322346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.396490 (E_RNA) where: Base-Base interactions energy: -228.245 where: short stacking energy: -117.579 Base-Backbone interact. energy: -0.020 local terms energy: -116.131986 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -31.019 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: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -348.720256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.720256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.777024 (E_RNA) where: Base-Base interactions energy: -239.138 where: short stacking energy: -116.904 Base-Backbone interact. energy: -0.001 local terms energy: -109.637562 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -29.042 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -328.976408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.976408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.063221 (E_RNA) where: Base-Base interactions energy: -221.594 where: short stacking energy: -98.389 Base-Backbone interact. energy: -0.490 local terms energy: -106.979564 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -27.249 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: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -328.592117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.592117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.608180 (E_RNA) where: Base-Base interactions energy: -223.783 where: short stacking energy: -101.972 Base-Backbone interact. energy: -0.132 local terms energy: -104.693829 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -29.495 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: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -308.282008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.282008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.609002 (E_RNA) where: Base-Base interactions energy: -206.015 where: short stacking energy: -97.738 Base-Backbone interact. energy: -0.009 local terms energy: -102.585423 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -25.671 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: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -292.026373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.026373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.057935 (E_RNA) where: Base-Base interactions energy: -197.948 where: short stacking energy: -91.209 Base-Backbone interact. energy: -0.042 local terms energy: -94.067747 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -23.589 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: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -299.834011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.834011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.050734 (E_RNA) where: Base-Base interactions energy: -211.946 where: short stacking energy: -92.128 Base-Backbone interact. energy: -0.122 local terms energy: -87.982960 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -26.652 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -271.314842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.314842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.530183 (E_RNA) where: Base-Base interactions energy: -180.519 where: short stacking energy: -82.806 Base-Backbone interact. energy: -0.273 local terms energy: -90.737820 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -14.386 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -272.613000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.613000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.663427 (E_RNA) where: Base-Base interactions energy: -187.455 where: short stacking energy: -86.393 Base-Backbone interact. energy: -0.609 local terms energy: -84.599953 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -10.757 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -19.426 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: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -361.542247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.542247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.542247 (E_RNA) where: Base-Base interactions energy: -249.002 where: short stacking energy: -116.473 Base-Backbone interact. energy: -0.289 local terms energy: -112.252039 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -28.628 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: 143 Temperature: 0.950000 Total energy: -348.800339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.800339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.326595 (E_RNA) where: Base-Base interactions energy: -243.470 where: short stacking energy: -121.222 Base-Backbone interact. energy: -0.021 local terms energy: -105.835435 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -32.047 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -339.757655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.757655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.855767 (E_RNA) where: Base-Base interactions energy: -230.925 where: short stacking energy: -101.552 Base-Backbone interact. energy: -0.368 local terms energy: -108.562984 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -27.226 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -342.939930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.939930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.504429 (E_RNA) where: Base-Base interactions energy: -231.339 where: short stacking energy: -106.848 Base-Backbone interact. energy: -0.003 local terms energy: -112.162704 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -29.129 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -326.924970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.924970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.959196 (E_RNA) where: Base-Base interactions energy: -225.425 where: short stacking energy: -101.105 Base-Backbone interact. energy: -0.019 local terms energy: -101.515378 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -26.743 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: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -302.034559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.034559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.265268 (E_RNA) where: Base-Base interactions energy: -196.217 where: short stacking energy: -98.258 Base-Backbone interact. energy: 0.536 local terms energy: -106.584530 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -26.351 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -291.478175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.478175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.500039 (E_RNA) where: Base-Base interactions energy: -192.036 where: short stacking energy: -91.924 Base-Backbone interact. energy: -0.096 local terms energy: -99.368554 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: -27.897 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: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -274.356599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.356599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.517512 (E_RNA) where: Base-Base interactions energy: -188.243 where: short stacking energy: -85.139 Base-Backbone interact. energy: -0.153 local terms energy: -86.121048 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -19.790 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -271.974924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.974924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.974924 (E_RNA) where: Base-Base interactions energy: -174.584 where: short stacking energy: -84.475 Base-Backbone interact. energy: -0.128 local terms energy: -97.262758 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -22.957 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: 143 Temperature: 1.350000 Total energy: -265.183889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.183889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.661242 (E_RNA) where: Base-Base interactions energy: -182.505 where: short stacking energy: -81.890 Base-Backbone interact. energy: -0.260 local terms energy: -82.896118 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -12.185 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -16.223 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -368.525653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.525653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.705996 (E_RNA) where: Base-Base interactions energy: -248.521 where: short stacking energy: -111.983 Base-Backbone interact. energy: -0.043 local terms energy: -120.141621 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -30.013 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -339.095205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.095205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.374516 (E_RNA) where: Base-Base interactions energy: -230.286 where: short stacking energy: -109.028 Base-Backbone interact. energy: -0.083 local terms energy: -109.005050 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -29.433 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: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -342.530702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.530702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.703584 (E_RNA) where: Base-Base interactions energy: -229.612 where: short stacking energy: -115.658 Base-Backbone interact. energy: 0.273 local terms energy: -113.365059 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -32.719 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -331.956875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.956875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.223838 (E_RNA) where: Base-Base interactions energy: -236.502 where: short stacking energy: -114.351 Base-Backbone interact. energy: -0.332 local terms energy: -95.389460 where: bonds (distance) C4'-P energy: -11.519 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -28.789 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: 144 Temperature: 1.100000 Total energy: -299.620468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.620468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.022799 (E_RNA) where: Base-Base interactions energy: -191.669 where: short stacking energy: -91.824 Base-Backbone interact. energy: -0.002 local terms energy: -108.352237 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -28.227 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: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -326.788168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.788168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.808149 (E_RNA) where: Base-Base interactions energy: -222.853 where: short stacking energy: -97.648 Base-Backbone interact. energy: 0.939 local terms energy: -104.894158 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -29.284 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: 144 Temperature: 1.200000 Total energy: -290.529840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.529840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.634452 (E_RNA) where: Base-Base interactions energy: -189.298 where: short stacking energy: -91.856 Base-Backbone interact. energy: -0.015 local terms energy: -101.321208 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -27.795 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: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -273.507049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.507049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.748503 (E_RNA) where: Base-Base interactions energy: -183.491 where: short stacking energy: -89.456 Base-Backbone interact. energy: -0.473 local terms energy: -89.784948 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -20.963 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -269.081289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.081289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.273134 (E_RNA) where: Base-Base interactions energy: -170.529 where: short stacking energy: -81.121 Base-Backbone interact. energy: -0.565 local terms energy: -98.178974 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -18.342 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -253.036719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.036719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.341953 (E_RNA) where: Base-Base interactions energy: -166.570 where: short stacking energy: -72.999 Base-Backbone interact. energy: -0.092 local terms energy: -86.679365 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -20.598 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: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -375.703521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.703521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.823898 (E_RNA) where: Base-Base interactions energy: -258.922 where: short stacking energy: -108.295 Base-Backbone interact. energy: -0.195 local terms energy: -116.707459 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -30.962 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: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -345.851477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.851477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.873630 (E_RNA) where: Base-Base interactions energy: -231.117 where: short stacking energy: -116.971 Base-Backbone interact. energy: -0.248 local terms energy: -114.508666 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -32.063 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: 145 Temperature: 1.000000 Total energy: -333.320487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.320487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.337240 (E_RNA) where: Base-Base interactions energy: -224.244 where: short stacking energy: -105.578 Base-Backbone interact. energy: -0.003 local terms energy: -109.090478 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -33.035 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: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -340.917388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.917388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.029972 (E_RNA) where: Base-Base interactions energy: -234.111 where: short stacking energy: -108.792 Base-Backbone interact. energy: -0.520 local terms energy: -106.399048 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -30.245 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -297.766428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.766428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.839826 (E_RNA) where: Base-Base interactions energy: -199.358 where: short stacking energy: -94.471 Base-Backbone interact. energy: -0.292 local terms energy: -98.190252 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -28.079 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: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -325.376149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.376149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.418497 (E_RNA) where: Base-Base interactions energy: -216.388 where: short stacking energy: -101.088 Base-Backbone interact. energy: 1.987 local terms energy: -111.016874 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -28.160 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: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -277.994131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.994131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.084524 (E_RNA) where: Base-Base interactions energy: -176.546 where: short stacking energy: -91.236 Base-Backbone interact. energy: -0.207 local terms energy: -101.332178 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -24.582 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -278.624052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.624052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.665999 (E_RNA) where: Base-Base interactions energy: -183.337 where: short stacking energy: -80.888 Base-Backbone interact. energy: -0.354 local terms energy: -94.975270 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -18.879 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: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -296.030843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.030843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.094079 (E_RNA) where: Base-Base interactions energy: -203.764 where: short stacking energy: -101.515 Base-Backbone interact. energy: -0.171 local terms energy: -92.159116 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -27.476 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: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -257.396391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.396391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.443031 (E_RNA) where: Base-Base interactions energy: -176.284 where: short stacking energy: -78.181 Base-Backbone interact. energy: -1.038 local terms energy: -80.120470 where: bonds (distance) C4'-P energy: -12.393 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -6.781 tors. eta vs tors. theta energy: -17.676 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: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -370.984731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.984731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.127227 (E_RNA) where: Base-Base interactions energy: -251.856 where: short stacking energy: -112.438 Base-Backbone interact. energy: 0.057 local terms energy: -119.328818 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -31.337 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: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -350.640822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.640822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.860878 (E_RNA) where: Base-Base interactions energy: -237.781 where: short stacking energy: -113.520 Base-Backbone interact. energy: -0.018 local terms energy: -113.062544 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -29.845 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -340.584888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.584888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.636897 (E_RNA) where: Base-Base interactions energy: -232.047 where: short stacking energy: -112.943 Base-Backbone interact. energy: -0.011 local terms energy: -108.578297 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -29.830 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -332.797419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.797419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.904958 (E_RNA) where: Base-Base interactions energy: -231.076 where: short stacking energy: -114.626 Base-Backbone interact. energy: -0.140 local terms energy: -101.688776 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -29.389 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -328.536389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.536389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.727787 (E_RNA) where: Base-Base interactions energy: -219.703 where: short stacking energy: -98.087 Base-Backbone interact. energy: -0.127 local terms energy: -108.897887 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -28.537 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: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -324.600516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.600516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.693547 (E_RNA) where: Base-Base interactions energy: -231.504 where: short stacking energy: -105.853 Base-Backbone interact. energy: -0.022 local terms energy: -93.168432 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -28.239 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -289.482171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.482171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.626228 (E_RNA) where: Base-Base interactions energy: -203.283 where: short stacking energy: -88.909 Base-Backbone interact. energy: -0.063 local terms energy: -86.279742 where: bonds (distance) C4'-P energy: -10.134 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -25.705 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -282.136552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.136552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.468035 (E_RNA) where: Base-Base interactions energy: -184.011 where: short stacking energy: -91.161 Base-Backbone interact. energy: -0.204 local terms energy: -98.252687 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -24.042 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: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -274.963965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.963965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.963965 (E_RNA) where: Base-Base interactions energy: -184.755 where: short stacking energy: -94.955 Base-Backbone interact. energy: 1.701 local terms energy: -91.910527 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -19.948 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: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -263.814178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.814178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.877551 (E_RNA) where: Base-Base interactions energy: -176.993 where: short stacking energy: -75.332 Base-Backbone interact. energy: -0.178 local terms energy: -86.706937 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -15.134 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: 147 Temperature: 0.900000 Total energy: -360.790415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.790415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.958946 (E_RNA) where: Base-Base interactions energy: -241.011 where: short stacking energy: -120.169 Base-Backbone interact. energy: -0.004 local terms energy: -119.944404 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -347.148515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.148515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.426609 (E_RNA) where: Base-Base interactions energy: -231.947 where: short stacking energy: -105.436 Base-Backbone interact. energy: -0.366 local terms energy: -115.113805 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -27.515 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -347.786135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.786135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.821563 (E_RNA) where: Base-Base interactions energy: -232.596 where: short stacking energy: -115.616 Base-Backbone interact. energy: -0.011 local terms energy: -115.214721 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -32.191 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -348.744620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.744620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.787153 (E_RNA) where: Base-Base interactions energy: -233.974 where: short stacking energy: -118.328 Base-Backbone interact. energy: -0.232 local terms energy: -114.581522 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -36.353 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: 147 Temperature: 1.100000 Total energy: -335.446376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.446376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.519271 (E_RNA) where: Base-Base interactions energy: -224.358 where: short stacking energy: -102.558 Base-Backbone interact. energy: 0.084 local terms energy: -111.245586 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -27.987 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: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -307.572057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.572057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.572057 (E_RNA) where: Base-Base interactions energy: -202.375 where: short stacking energy: -94.380 Base-Backbone interact. energy: 1.068 local terms energy: -106.265282 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -26.731 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: 147 Temperature: 1.200000 Total energy: -304.192268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.192268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.204671 (E_RNA) where: Base-Base interactions energy: -201.408 where: short stacking energy: -89.268 Base-Backbone interact. energy: -0.089 local terms energy: -102.708138 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -29.212 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: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -299.598601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.598601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.663221 (E_RNA) where: Base-Base interactions energy: -204.786 where: short stacking energy: -96.791 Base-Backbone interact. energy: -0.026 local terms energy: -94.851053 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -25.258 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: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -249.977632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.977632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.105870 (E_RNA) where: Base-Base interactions energy: -164.990 where: short stacking energy: -66.745 Base-Backbone interact. energy: -0.351 local terms energy: -84.765357 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -13.795 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: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -288.183713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.183713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.330245 (E_RNA) where: Base-Base interactions energy: -203.163 where: short stacking energy: -90.719 Base-Backbone interact. energy: -0.095 local terms energy: -85.072731 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -20.172 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: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -353.850292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.850292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.885788 (E_RNA) where: Base-Base interactions energy: -244.022 where: short stacking energy: -122.717 Base-Backbone interact. energy: 0.489 local terms energy: -110.353180 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -33.818 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: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -337.838653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.838653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.926704 (E_RNA) where: Base-Base interactions energy: -232.518 where: short stacking energy: -111.589 Base-Backbone interact. energy: -0.086 local terms energy: -105.322483 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -29.355 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -335.378522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.378522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.427640 (E_RNA) where: Base-Base interactions energy: -225.722 where: short stacking energy: -108.724 Base-Backbone interact. energy: -0.827 local terms energy: -108.877840 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -29.998 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -340.669180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.669180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.866986 (E_RNA) where: Base-Base interactions energy: -232.627 where: short stacking energy: -101.752 Base-Backbone interact. energy: -0.042 local terms energy: -108.198584 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -32.136 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: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -315.514732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.514732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.546981 (E_RNA) where: Base-Base interactions energy: -213.460 where: short stacking energy: -97.426 Base-Backbone interact. energy: -0.113 local terms energy: -101.973793 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -25.821 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: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -316.905046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.905046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.945806 (E_RNA) where: Base-Base interactions energy: -216.077 where: short stacking energy: -108.109 Base-Backbone interact. energy: -0.005 local terms energy: -100.863683 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -25.370 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: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -292.695978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.695978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.741820 (E_RNA) where: Base-Base interactions energy: -198.817 where: short stacking energy: -94.504 Base-Backbone interact. energy: -0.035 local terms energy: -93.889287 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -25.313 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -277.559531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.559531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.730626 (E_RNA) where: Base-Base interactions energy: -196.429 where: short stacking energy: -105.099 Base-Backbone interact. energy: 0.761 local terms energy: -82.062531 where: bonds (distance) C4'-P energy: -11.035 bonds (distance) P-C4' energy: -14.143 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -25.493 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -275.051411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.051411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.105758 (E_RNA) where: Base-Base interactions energy: -185.904 where: short stacking energy: -83.517 Base-Backbone interact. energy: -0.012 local terms energy: -89.189972 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -18.973 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: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -266.458939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.458939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.591589 (E_RNA) where: Base-Base interactions energy: -186.928 where: short stacking energy: -88.790 Base-Backbone interact. energy: 0.727 local terms energy: -80.390711 where: bonds (distance) C4'-P energy: -11.845 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -23.175 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: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -361.374205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.374205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.415823 (E_RNA) where: Base-Base interactions energy: -255.908 where: short stacking energy: -118.902 Base-Backbone interact. energy: 2.682 local terms energy: -108.190143 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -28.082 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -347.428456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.428456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.481957 (E_RNA) where: Base-Base interactions energy: -236.768 where: short stacking energy: -116.385 Base-Backbone interact. energy: -0.055 local terms energy: -110.658711 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -32.517 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -338.288099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.288099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.477355 (E_RNA) where: Base-Base interactions energy: -232.750 where: short stacking energy: -113.756 Base-Backbone interact. energy: -0.020 local terms energy: -105.708215 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -30.805 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -333.696383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.696383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.133918 (E_RNA) where: Base-Base interactions energy: -235.085 where: short stacking energy: -88.523 Base-Backbone interact. energy: -0.516 local terms energy: -98.532260 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -22.016 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: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -333.122629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.122629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.378582 (E_RNA) where: Base-Base interactions energy: -232.515 where: short stacking energy: -101.963 Base-Backbone interact. energy: -0.002 local terms energy: -100.861310 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -29.780 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: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -307.969710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.969710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.969710 (E_RNA) where: Base-Base interactions energy: -209.868 where: short stacking energy: -89.793 Base-Backbone interact. energy: -0.254 local terms energy: -97.848413 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -23.603 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: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -281.406362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.406362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.570480 (E_RNA) where: Base-Base interactions energy: -191.751 where: short stacking energy: -90.079 Base-Backbone interact. energy: -0.121 local terms energy: -89.698399 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -18.387 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: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -294.198932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.198932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.236935 (E_RNA) where: Base-Base interactions energy: -207.551 where: short stacking energy: -99.729 Base-Backbone interact. energy: 0.220 local terms energy: -86.905925 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -12.379 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -27.805 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -279.950493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.950493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.950493 (E_RNA) where: Base-Base interactions energy: -194.807 where: short stacking energy: -87.353 Base-Backbone interact. energy: -0.060 local terms energy: -85.083852 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -12.741 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -23.960 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: 149 Temperature: 1.350000 Total energy: -262.690728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.690728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.934285 (E_RNA) where: Base-Base interactions energy: -175.053 where: short stacking energy: -80.418 Base-Backbone interact. energy: -0.544 local terms energy: -87.337712 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -17.065 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: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -360.584241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.584241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.598721 (E_RNA) where: Base-Base interactions energy: -252.425 where: short stacking energy: -119.491 Base-Backbone interact. energy: -0.008 local terms energy: -108.165951 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -30.421 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -345.800751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.800751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.833937 (E_RNA) where: Base-Base interactions energy: -236.513 where: short stacking energy: -111.526 Base-Backbone interact. energy: 0.356 local terms energy: -109.677237 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -28.924 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -338.296178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.296178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.691012 (E_RNA) where: Base-Base interactions energy: -230.712 where: short stacking energy: -107.655 Base-Backbone interact. energy: -0.006 local terms energy: -107.973249 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -27.767 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -321.995329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.995329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.035258 (E_RNA) where: Base-Base interactions energy: -209.110 where: short stacking energy: -103.952 Base-Backbone interact. energy: -0.595 local terms energy: -112.330105 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -29.726 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: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -332.980428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.980428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.082153 (E_RNA) where: Base-Base interactions energy: -230.765 where: short stacking energy: -103.552 Base-Backbone interact. energy: -0.012 local terms energy: -102.304577 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -26.880 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -289.538062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.538062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.566338 (E_RNA) where: Base-Base interactions energy: -200.401 where: short stacking energy: -88.270 Base-Backbone interact. energy: -0.044 local terms energy: -89.121358 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -18.726 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: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -314.117660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.117660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.285216 (E_RNA) where: Base-Base interactions energy: -221.789 where: short stacking energy: -102.217 Base-Backbone interact. energy: -0.049 local terms energy: -92.447598 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: -30.108 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: 150 Temperature: 1.250000 Total energy: -275.101235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.101235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.154320 (E_RNA) where: Base-Base interactions energy: -187.320 where: short stacking energy: -82.127 Base-Backbone interact. energy: -0.015 local terms energy: -87.819374 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -20.919 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: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -273.170087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.170087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.264493 (E_RNA) where: Base-Base interactions energy: -187.259 where: short stacking energy: -88.680 Base-Backbone interact. energy: -0.072 local terms energy: -85.932673 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -12.116 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -17.008 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: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -271.003233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.003233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.301527 (E_RNA) where: Base-Base interactions energy: -191.430 where: short stacking energy: -93.750 Base-Backbone interact. energy: 0.739 local terms energy: -80.610676 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -13.058 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -20.973 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: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -367.587775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.587775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.816913 (E_RNA) where: Base-Base interactions energy: -245.916 where: short stacking energy: -122.552 Base-Backbone interact. energy: -0.307 local terms energy: -121.593768 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -34.286 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -354.067523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.067523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.116311 (E_RNA) where: Base-Base interactions energy: -234.233 where: short stacking energy: -116.759 Base-Backbone interact. energy: -0.022 local terms energy: -119.861657 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -32.006 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: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -343.808892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.808892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.820295 (E_RNA) where: Base-Base interactions energy: -242.188 where: short stacking energy: -111.158 Base-Backbone interact. energy: -0.094 local terms energy: -101.538217 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -28.976 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: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -337.280496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.280496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.280496 (E_RNA) where: Base-Base interactions energy: -233.629 where: short stacking energy: -111.508 Base-Backbone interact. energy: -0.179 local terms energy: -103.471824 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -12.067 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -28.527 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: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -323.659759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.659759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.754461 (E_RNA) where: Base-Base interactions energy: -224.459 where: short stacking energy: -100.029 Base-Backbone interact. energy: -0.089 local terms energy: -99.206699 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -27.177 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: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -322.832458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.832458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.934360 (E_RNA) where: Base-Base interactions energy: -225.679 where: short stacking energy: -98.613 Base-Backbone interact. energy: -0.128 local terms energy: -97.127469 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -26.335 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: 151 Temperature: 1.200000 Total energy: -281.370361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.370361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.499643 (E_RNA) where: Base-Base interactions energy: -208.249 where: short stacking energy: -88.636 Base-Backbone interact. energy: -0.296 local terms energy: -72.953880 where: bonds (distance) C4'-P energy: -9.718 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -20.009 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -284.151542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.151542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.345395 (E_RNA) where: Base-Base interactions energy: -185.954 where: short stacking energy: -90.200 Base-Backbone interact. energy: 1.805 local terms energy: -100.195727 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -25.645 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: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -271.363694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.363694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.434285 (E_RNA) where: Base-Base interactions energy: -187.530 where: short stacking energy: -79.289 Base-Backbone interact. energy: -0.455 local terms energy: -83.449506 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -17.382 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: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -271.791390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.791390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.850911 (E_RNA) where: Base-Base interactions energy: -190.868 where: short stacking energy: -72.559 Base-Backbone interact. energy: -0.855 local terms energy: -80.128524 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -11.923 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -16.964 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: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -356.476919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.476919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.597931 (E_RNA) where: Base-Base interactions energy: -240.142 where: short stacking energy: -109.365 Base-Backbone interact. energy: -0.799 local terms energy: -115.656421 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -29.192 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -347.783184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.783184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.854444 (E_RNA) where: Base-Base interactions energy: -241.793 where: short stacking energy: -112.645 Base-Backbone interact. energy: -0.024 local terms energy: -106.036984 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -28.738 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -348.323531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.323531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.329538 (E_RNA) where: Base-Base interactions energy: -232.096 where: short stacking energy: -104.181 Base-Backbone interact. energy: 0.000 local terms energy: -116.234228 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -355.542750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.542750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.595674 (E_RNA) where: Base-Base interactions energy: -250.717 where: short stacking energy: -102.264 Base-Backbone interact. energy: -0.814 local terms energy: -104.064105 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -23.679 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: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -315.943986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.943986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.224269 (E_RNA) where: Base-Base interactions energy: -219.902 where: short stacking energy: -100.078 Base-Backbone interact. energy: -0.287 local terms energy: -96.035512 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -27.133 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: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -311.313695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.313695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.419640 (E_RNA) where: Base-Base interactions energy: -207.772 where: short stacking energy: -85.590 Base-Backbone interact. energy: -0.286 local terms energy: -103.361399 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -23.858 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -300.194337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.194337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.464737 (E_RNA) where: Base-Base interactions energy: -206.739 where: short stacking energy: -101.493 Base-Backbone interact. energy: -0.001 local terms energy: -93.724961 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -25.561 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -273.705951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.705951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.760884 (E_RNA) where: Base-Base interactions energy: -188.988 where: short stacking energy: -93.624 Base-Backbone interact. energy: -0.606 local terms energy: -84.167092 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -18.079 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: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -292.376714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.376714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.394475 (E_RNA) where: Base-Base interactions energy: -195.160 where: short stacking energy: -91.120 Base-Backbone interact. energy: -0.147 local terms energy: -97.087602 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -25.767 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: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -265.381823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.381823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.357046 (E_RNA) where: Base-Base interactions energy: -184.624 where: short stacking energy: -98.600 Base-Backbone interact. energy: -0.073 local terms energy: -81.659838 where: bonds (distance) C4'-P energy: -7.367 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -24.890 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: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -372.696335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.696335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.761776 (E_RNA) where: Base-Base interactions energy: -256.137 where: short stacking energy: -127.118 Base-Backbone interact. energy: -0.086 local terms energy: -116.538478 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -35.437 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: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -358.795830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.795830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.865787 (E_RNA) where: Base-Base interactions energy: -236.899 where: short stacking energy: -115.719 Base-Backbone interact. energy: -0.004 local terms energy: -121.962816 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -32.410 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: 153 Temperature: 1.000000 Total energy: -342.885695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.885695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.926909 (E_RNA) where: Base-Base interactions energy: -234.068 where: short stacking energy: -111.631 Base-Backbone interact. energy: 1.265 local terms energy: -110.123285 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -32.335 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: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -336.825515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.825515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.939288 (E_RNA) where: Base-Base interactions energy: -232.003 where: short stacking energy: -94.752 Base-Backbone interact. energy: -0.503 local terms energy: -104.433122 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -24.908 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -314.055493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.055493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.057637 (E_RNA) where: Base-Base interactions energy: -220.809 where: short stacking energy: -98.004 Base-Backbone interact. energy: -0.386 local terms energy: -92.863353 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -21.572 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: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -300.595850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.595850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.769130 (E_RNA) where: Base-Base interactions energy: -201.843 where: short stacking energy: -89.922 Base-Backbone interact. energy: -0.062 local terms energy: -98.863816 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -21.680 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: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -314.021894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.021894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.021894 (E_RNA) where: Base-Base interactions energy: -214.127 where: short stacking energy: -93.386 Base-Backbone interact. energy: -0.104 local terms energy: -99.791216 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -29.096 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: 153 Temperature: 1.250000 Total energy: -268.660145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.660145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.879230 (E_RNA) where: Base-Base interactions energy: -183.066 where: short stacking energy: -87.313 Base-Backbone interact. energy: -0.060 local terms energy: -85.752718 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -19.466 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -268.147129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.147129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.524214 (E_RNA) where: Base-Base interactions energy: -191.171 where: short stacking energy: -92.856 Base-Backbone interact. energy: -0.158 local terms energy: -77.195988 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -21.386 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -269.273771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.273771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.468527 (E_RNA) where: Base-Base interactions energy: -184.419 where: short stacking energy: -90.337 Base-Backbone interact. energy: -0.550 local terms energy: -84.499988 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -20.942 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -368.869671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.869671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.045665 (E_RNA) where: Base-Base interactions energy: -253.658 where: short stacking energy: -125.947 Base-Backbone interact. energy: 0.366 local terms energy: -115.754036 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -33.859 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -355.646017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.646017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.899819 (E_RNA) where: Base-Base interactions energy: -236.166 where: short stacking energy: -103.777 Base-Backbone interact. energy: -0.328 local terms energy: -119.405651 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -30.561 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -349.042032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.042032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.062220 (E_RNA) where: Base-Base interactions energy: -241.444 where: short stacking energy: -118.521 Base-Backbone interact. energy: -0.003 local terms energy: -107.615132 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -31.701 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: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -342.257061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.257061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.346337 (E_RNA) where: Base-Base interactions energy: -235.415 where: short stacking energy: -113.869 Base-Backbone interact. energy: -0.012 local terms energy: -106.920085 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -13.492 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -31.552 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -324.900213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.900213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.074646 (E_RNA) where: Base-Base interactions energy: -226.353 where: short stacking energy: -109.791 Base-Backbone interact. energy: -0.025 local terms energy: -98.696567 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -29.559 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -336.162915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.162915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.166734 (E_RNA) where: Base-Base interactions energy: -222.590 where: short stacking energy: -108.940 Base-Backbone interact. energy: -0.275 local terms energy: -113.301845 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -32.816 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: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -319.936732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.936732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.990289 (E_RNA) where: Base-Base interactions energy: -213.581 where: short stacking energy: -96.308 Base-Backbone interact. energy: -0.254 local terms energy: -106.155205 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -28.576 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -289.410847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.410847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.815470 (E_RNA) where: Base-Base interactions energy: -199.043 where: short stacking energy: -84.218 Base-Backbone interact. energy: -0.053 local terms energy: -90.719759 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -23.384 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: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -276.277660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.277660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.295533 (E_RNA) where: Base-Base interactions energy: -196.946 where: short stacking energy: -89.917 Base-Backbone interact. energy: -0.030 local terms energy: -79.319896 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -19.462 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: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -268.969668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.969668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.195094 (E_RNA) where: Base-Base interactions energy: -185.867 where: short stacking energy: -79.942 Base-Backbone interact. energy: -0.327 local terms energy: -83.001071 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -12.953 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -20.995 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: 155 Temperature: 0.900000 Total energy: -372.125830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.125830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.378919 (E_RNA) where: Base-Base interactions energy: -258.911 where: short stacking energy: -117.852 Base-Backbone interact. energy: -0.013 local terms energy: -113.455081 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -32.402 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -350.895741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.895741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.102805 (E_RNA) where: Base-Base interactions energy: -240.093 where: short stacking energy: -119.077 Base-Backbone interact. energy: -0.001 local terms energy: -111.008604 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -32.477 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: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -352.148855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.148855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.204852 (E_RNA) where: Base-Base interactions energy: -230.384 where: short stacking energy: -109.997 Base-Backbone interact. energy: -0.002 local terms energy: -121.819024 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -32.025 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: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -328.063755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.063755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.141796 (E_RNA) where: Base-Base interactions energy: -227.211 where: short stacking energy: -108.849 Base-Backbone interact. energy: -0.056 local terms energy: -100.874817 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -27.303 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: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -332.995554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.995554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.337375 (E_RNA) where: Base-Base interactions energy: -225.779 where: short stacking energy: -103.568 Base-Backbone interact. energy: -0.076 local terms energy: -107.483168 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -28.462 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: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -321.957236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.957236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.994224 (E_RNA) where: Base-Base interactions energy: -216.994 where: short stacking energy: -95.267 Base-Backbone interact. energy: -0.011 local terms energy: -104.988869 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -25.431 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: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -329.045101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.045101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.353057 (E_RNA) where: Base-Base interactions energy: -221.313 where: short stacking energy: -105.053 Base-Backbone interact. energy: -0.016 local terms energy: -108.023375 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -33.448 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -300.011402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.011402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.245020 (E_RNA) where: Base-Base interactions energy: -206.476 where: short stacking energy: -83.706 Base-Backbone interact. energy: -0.149 local terms energy: -93.620470 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -24.419 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: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -268.836355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.836355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.134950 (E_RNA) where: Base-Base interactions energy: -177.050 where: short stacking energy: -78.572 Base-Backbone interact. energy: -0.060 local terms energy: -92.024357 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -21.109 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -274.111558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.111558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.430724 (E_RNA) where: Base-Base interactions energy: -175.586 where: short stacking energy: -77.899 Base-Backbone interact. energy: -0.301 local terms energy: -98.542965 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -26.597 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -369.902442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.902442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.953281 (E_RNA) where: Base-Base interactions energy: -252.358 where: short stacking energy: -113.847 Base-Backbone interact. energy: -0.198 local terms energy: -117.397888 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -31.980 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: 156 Temperature: 0.950000 Total energy: -357.383935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.383935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.396687 (E_RNA) where: Base-Base interactions energy: -242.275 where: short stacking energy: -115.392 Base-Backbone interact. energy: -0.009 local terms energy: -115.112121 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -32.481 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: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -343.488211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.488211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.830386 (E_RNA) where: Base-Base interactions energy: -234.382 where: short stacking energy: -112.577 Base-Backbone interact. energy: -0.016 local terms energy: -109.433067 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -30.198 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -342.619456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.619456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.686660 (E_RNA) where: Base-Base interactions energy: -236.159 where: short stacking energy: -120.445 Base-Backbone interact. energy: -0.042 local terms energy: -106.485553 where: bonds (distance) C4'-P energy: -11.656 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -346.962721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.962721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.007150 (E_RNA) where: Base-Base interactions energy: -245.885 where: short stacking energy: -110.457 Base-Backbone interact. energy: 0.093 local terms energy: -101.214705 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -26.440 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: 156 Temperature: 1.150000 Total energy: -321.406656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.406656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.420844 (E_RNA) where: Base-Base interactions energy: -214.476 where: short stacking energy: -95.526 Base-Backbone interact. energy: -0.418 local terms energy: -106.526016 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -27.450 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: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -291.986521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.986521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.384605 (E_RNA) where: Base-Base interactions energy: -188.013 where: short stacking energy: -94.906 Base-Backbone interact. energy: -0.154 local terms energy: -104.217654 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -28.718 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: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -297.609448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.609448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.790360 (E_RNA) where: Base-Base interactions energy: -204.271 where: short stacking energy: -96.227 Base-Backbone interact. energy: -0.562 local terms energy: -92.956891 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -28.457 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: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -275.289457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.289457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.359320 (E_RNA) where: Base-Base interactions energy: -188.750 where: short stacking energy: -88.742 Base-Backbone interact. energy: -0.016 local terms energy: -86.592746 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -25.245 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: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -260.695854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.695854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.747237 (E_RNA) where: Base-Base interactions energy: -173.745 where: short stacking energy: -78.886 Base-Backbone interact. energy: -0.033 local terms energy: -86.969086 where: bonds (distance) C4'-P energy: -12.124 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -16.482 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: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -368.795541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.795541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.160339 (E_RNA) where: Base-Base interactions energy: -247.759 where: short stacking energy: -119.140 Base-Backbone interact. energy: -0.047 local terms energy: -121.353713 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -33.812 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -348.326859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.326859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.415646 (E_RNA) where: Base-Base interactions energy: -239.138 where: short stacking energy: -118.313 Base-Backbone interact. energy: -0.008 local terms energy: -109.269948 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -30.542 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: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -339.284652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.284652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.366536 (E_RNA) where: Base-Base interactions energy: -229.386 where: short stacking energy: -104.803 Base-Backbone interact. energy: -0.190 local terms energy: -109.790741 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -29.640 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: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -353.931157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.931157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.000756 (E_RNA) where: Base-Base interactions energy: -234.180 where: short stacking energy: -110.755 Base-Backbone interact. energy: -0.003 local terms energy: -119.818044 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -32.285 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: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -336.705960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.705960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.019259 (E_RNA) where: Base-Base interactions energy: -231.116 where: short stacking energy: -112.920 Base-Backbone interact. energy: -0.027 local terms energy: -105.876859 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -32.332 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -327.434660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.434660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.519262 (E_RNA) where: Base-Base interactions energy: -230.003 where: short stacking energy: -105.261 Base-Backbone interact. energy: -0.004 local terms energy: -97.512264 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -24.633 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: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -304.561833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.561833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.629696 (E_RNA) where: Base-Base interactions energy: -204.080 where: short stacking energy: -103.165 Base-Backbone interact. energy: -0.387 local terms energy: -100.163330 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -29.749 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: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -289.238590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.238590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.422598 (E_RNA) where: Base-Base interactions energy: -197.466 where: short stacking energy: -92.639 Base-Backbone interact. energy: -0.358 local terms energy: -91.598658 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -23.572 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -298.634479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.634479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.028398 (E_RNA) where: Base-Base interactions energy: -206.122 where: short stacking energy: -93.100 Base-Backbone interact. energy: 0.140 local terms energy: -93.046146 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -21.770 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: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -270.625963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.625963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.678613 (E_RNA) where: Base-Base interactions energy: -181.588 where: short stacking energy: -86.264 Base-Backbone interact. energy: 0.476 local terms energy: -89.566554 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -20.620 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: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -363.517288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.517288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.616514 (E_RNA) where: Base-Base interactions energy: -244.290 where: short stacking energy: -122.867 Base-Backbone interact. energy: -0.075 local terms energy: -119.251708 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -34.263 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: 158 Temperature: 0.950000 Total energy: -361.645610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.645610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.702033 (E_RNA) where: Base-Base interactions energy: -244.216 where: short stacking energy: -114.593 Base-Backbone interact. energy: -0.042 local terms energy: -117.443486 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -31.556 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: 158 Temperature: 1.000000 Total energy: -341.716667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.716667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.056556 (E_RNA) where: Base-Base interactions energy: -231.475 where: short stacking energy: -114.059 Base-Backbone interact. energy: -0.026 local terms energy: -110.555780 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -31.357 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -332.466757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.466757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.560555 (E_RNA) where: Base-Base interactions energy: -227.777 where: short stacking energy: -102.654 Base-Backbone interact. energy: -0.822 local terms energy: -103.960986 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -24.472 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: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -333.347861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.347861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.557233 (E_RNA) where: Base-Base interactions energy: -227.681 where: short stacking energy: -113.285 Base-Backbone interact. energy: -0.013 local terms energy: -105.862973 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -30.973 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -313.341159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.341159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.880173 (E_RNA) where: Base-Base interactions energy: -219.173 where: short stacking energy: -95.868 Base-Backbone interact. energy: -0.328 local terms energy: -94.378590 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -24.982 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -296.840038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.840038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.891891 (E_RNA) where: Base-Base interactions energy: -203.619 where: short stacking energy: -82.615 Base-Backbone interact. energy: -0.053 local terms energy: -93.220071 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -13.005 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -22.672 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: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -294.434336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.434336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.463702 (E_RNA) where: Base-Base interactions energy: -201.455 where: short stacking energy: -83.329 Base-Backbone interact. energy: -0.475 local terms energy: -92.533949 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -28.132 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: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -273.535254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.535254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.750136 (E_RNA) where: Base-Base interactions energy: -168.387 where: short stacking energy: -65.312 Base-Backbone interact. energy: -0.052 local terms energy: -105.311300 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -19.376 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -271.972490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.972490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.096204 (E_RNA) where: Base-Base interactions energy: -189.897 where: short stacking energy: -87.071 Base-Backbone interact. energy: -0.503 local terms energy: -81.696083 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -21.538 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -358.868484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.868484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.954883 (E_RNA) where: Base-Base interactions energy: -242.778 where: short stacking energy: -114.173 Base-Backbone interact. energy: -0.300 local terms energy: -115.877111 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -348.144418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.144418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.340077 (E_RNA) where: Base-Base interactions energy: -239.053 where: short stacking energy: -107.594 Base-Backbone interact. energy: -0.129 local terms energy: -109.157948 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -30.209 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -331.183146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.183146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.329982 (E_RNA) where: Base-Base interactions energy: -224.455 where: short stacking energy: -100.932 Base-Backbone interact. energy: -0.006 local terms energy: -106.869183 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -27.238 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -334.027754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.027754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.314326 (E_RNA) where: Base-Base interactions energy: -223.268 where: short stacking energy: -102.244 Base-Backbone interact. energy: -0.017 local terms energy: -111.029635 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -29.132 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: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -325.550787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.550787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.573212 (E_RNA) where: Base-Base interactions energy: -223.199 where: short stacking energy: -100.786 Base-Backbone interact. energy: -0.020 local terms energy: -102.354450 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -26.241 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: 159 Temperature: 1.150000 Total energy: -318.641276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.641276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.780372 (E_RNA) where: Base-Base interactions energy: -222.865 where: short stacking energy: -98.862 Base-Backbone interact. energy: -0.134 local terms energy: -95.781261 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -25.525 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: 159 Temperature: 1.200000 Total energy: -298.482637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.482637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.584797 (E_RNA) where: Base-Base interactions energy: -203.213 where: short stacking energy: -104.567 Base-Backbone interact. energy: 1.256 local terms energy: -96.627621 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -30.135 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: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -272.836544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.836544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.959809 (E_RNA) where: Base-Base interactions energy: -181.168 where: short stacking energy: -81.680 Base-Backbone interact. energy: -0.203 local terms energy: -91.588296 where: bonds (distance) C4'-P energy: -10.357 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -22.873 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: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -278.889036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.889036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.312592 (E_RNA) where: Base-Base interactions energy: -195.696 where: short stacking energy: -71.864 Base-Backbone interact. energy: -1.082 local terms energy: -82.534719 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -16.850 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: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -259.652361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.652361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.793106 (E_RNA) where: Base-Base interactions energy: -185.484 where: short stacking energy: -87.955 Base-Backbone interact. energy: -0.044 local terms energy: -74.265366 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -12.264 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -20.871 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: 160 Temperature: 0.900000 Total energy: -359.082027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.082027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.179242 (E_RNA) where: Base-Base interactions energy: -243.673 where: short stacking energy: -118.795 Base-Backbone interact. energy: -0.002 local terms energy: -115.504778 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -33.902 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -350.166185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.166185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.479301 (E_RNA) where: Base-Base interactions energy: -235.699 where: short stacking energy: -108.715 Base-Backbone interact. energy: -0.077 local terms energy: -114.704132 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -30.860 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: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -352.351880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.351880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.406823 (E_RNA) where: Base-Base interactions energy: -239.667 where: short stacking energy: -116.721 Base-Backbone interact. energy: -0.009 local terms energy: -112.730949 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -32.434 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: 160 Temperature: 1.050000 Total energy: -325.057506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.057506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.219466 (E_RNA) where: Base-Base interactions energy: -218.650 where: short stacking energy: -93.879 Base-Backbone interact. energy: 2.512 local terms energy: -109.081766 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -24.968 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -326.437783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.437783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.493882 (E_RNA) where: Base-Base interactions energy: -231.886 where: short stacking energy: -109.941 Base-Backbone interact. energy: -0.138 local terms energy: -94.469134 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -25.689 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: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -319.013826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.013826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.202012 (E_RNA) where: Base-Base interactions energy: -222.923 where: short stacking energy: -100.283 Base-Backbone interact. energy: -0.096 local terms energy: -96.183828 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -25.601 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -273.320229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.320229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.573155 (E_RNA) where: Base-Base interactions energy: -185.814 where: short stacking energy: -98.526 Base-Backbone interact. energy: -0.068 local terms energy: -87.690980 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -24.275 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -271.724759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.724759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.796653 (E_RNA) where: Base-Base interactions energy: -181.741 where: short stacking energy: -80.559 Base-Backbone interact. energy: -0.431 local terms energy: -89.624825 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -21.868 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: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -265.027557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.027557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.242288 (E_RNA) where: Base-Base interactions energy: -175.910 where: short stacking energy: -79.927 Base-Backbone interact. energy: -1.020 local terms energy: -88.312137 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -21.189 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -273.141691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.141691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.517992 (E_RNA) where: Base-Base interactions energy: -186.807 where: short stacking energy: -75.941 Base-Backbone interact. energy: -1.276 local terms energy: -85.435644 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -17.659 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: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -361.805588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.805588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.874457 (E_RNA) where: Base-Base interactions energy: -245.187 where: short stacking energy: -120.193 Base-Backbone interact. energy: -0.126 local terms energy: -116.561254 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -35.109 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: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -349.814657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.814657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.157662 (E_RNA) where: Base-Base interactions energy: -236.812 where: short stacking energy: -104.212 Base-Backbone interact. energy: -0.351 local terms energy: -112.994873 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -28.648 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -343.423749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.423749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.443372 (E_RNA) where: Base-Base interactions energy: -240.386 where: short stacking energy: -115.135 Base-Backbone interact. energy: -0.257 local terms energy: -102.800442 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -31.662 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: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -346.886826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.886826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.983493 (E_RNA) where: Base-Base interactions energy: -239.120 where: short stacking energy: -115.361 Base-Backbone interact. energy: -0.255 local terms energy: -107.608236 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -33.263 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: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -326.880684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.880684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.187695 (E_RNA) where: Base-Base interactions energy: -221.152 where: short stacking energy: -111.138 Base-Backbone interact. energy: -0.308 local terms energy: -105.727763 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -31.528 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -309.341227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.341227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.382749 (E_RNA) where: Base-Base interactions energy: -215.617 where: short stacking energy: -104.819 Base-Backbone interact. energy: -0.052 local terms energy: -93.713972 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -25.935 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: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -314.598443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.598443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.990590 (E_RNA) where: Base-Base interactions energy: -218.560 where: short stacking energy: -99.794 Base-Backbone interact. energy: -0.505 local terms energy: -95.925869 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -25.314 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -288.052921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.052921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.117758 (E_RNA) where: Base-Base interactions energy: -199.599 where: short stacking energy: -90.398 Base-Backbone interact. energy: -0.460 local terms energy: -88.058685 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -25.208 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: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -270.914818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.914818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.976193 (E_RNA) where: Base-Base interactions energy: -193.397 where: short stacking energy: -86.301 Base-Backbone interact. energy: 1.305 local terms energy: -78.884214 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -13.872 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -19.141 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: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -286.167257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.167257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.222822 (E_RNA) where: Base-Base interactions energy: -202.437 where: short stacking energy: -86.705 Base-Backbone interact. energy: -0.183 local terms energy: -83.602853 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -22.935 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: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -361.657940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.657940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.657940 (E_RNA) where: Base-Base interactions energy: -242.316 where: short stacking energy: -117.191 Base-Backbone interact. energy: -1.451 local terms energy: -117.891328 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -34.310 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: 162 Temperature: 0.950000 Total energy: -348.237674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.237674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.458810 (E_RNA) where: Base-Base interactions energy: -242.569 where: short stacking energy: -108.624 Base-Backbone interact. energy: -0.051 local terms energy: -105.838843 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -26.380 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: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -343.428149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.428149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.483028 (E_RNA) where: Base-Base interactions energy: -231.084 where: short stacking energy: -113.469 Base-Backbone interact. energy: -0.068 local terms energy: -112.330622 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -29.255 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: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -332.030533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.030533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.132440 (E_RNA) where: Base-Base interactions energy: -232.177 where: short stacking energy: -104.067 Base-Backbone interact. energy: -0.968 local terms energy: -98.987715 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -28.833 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -310.530267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.530267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.732404 (E_RNA) where: Base-Base interactions energy: -216.020 where: short stacking energy: -94.849 Base-Backbone interact. energy: -0.181 local terms energy: -94.530576 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -20.358 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -330.066055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.066055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.066055 (E_RNA) where: Base-Base interactions energy: -227.279 where: short stacking energy: -114.084 Base-Backbone interact. energy: -0.097 local terms energy: -102.689964 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -31.572 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: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -294.306428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.306428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.371690 (E_RNA) where: Base-Base interactions energy: -206.719 where: short stacking energy: -91.346 Base-Backbone interact. energy: 0.373 local terms energy: -88.026360 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -23.599 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: 162 Temperature: 1.250000 Total energy: -309.421607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.421607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.473273 (E_RNA) where: Base-Base interactions energy: -208.227 where: short stacking energy: -93.795 Base-Backbone interact. energy: -0.297 local terms energy: -100.949168 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -28.283 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: 162 Temperature: 1.300000 Total energy: -263.870644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.870644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.980865 (E_RNA) where: Base-Base interactions energy: -165.371 where: short stacking energy: -66.679 Base-Backbone interact. energy: -0.874 local terms energy: -97.735687 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -17.995 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -261.615843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.615843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.693184 (E_RNA) where: Base-Base interactions energy: -180.788 where: short stacking energy: -76.042 Base-Backbone interact. energy: -0.151 local terms energy: -80.754512 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -19.449 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -366.960034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.960034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.317232 (E_RNA) where: Base-Base interactions energy: -248.657 where: short stacking energy: -121.373 Base-Backbone interact. energy: -0.009 local terms energy: -118.651256 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -37.806 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: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -350.982342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.982342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.363443 (E_RNA) where: Base-Base interactions energy: -242.587 where: short stacking energy: -112.410 Base-Backbone interact. energy: 0.256 local terms energy: -109.032089 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -29.758 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -337.814967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.814967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.890541 (E_RNA) where: Base-Base interactions energy: -232.361 where: short stacking energy: -106.323 Base-Backbone interact. energy: -0.604 local terms energy: -104.925138 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -30.621 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: 163 Temperature: 1.050000 Total energy: -334.550287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.550287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.562880 (E_RNA) where: Base-Base interactions energy: -234.328 where: short stacking energy: -108.605 Base-Backbone interact. energy: -0.639 local terms energy: -99.595307 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -29.457 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: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -341.536253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.536253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.553576 (E_RNA) where: Base-Base interactions energy: -238.799 where: short stacking energy: -113.475 Base-Backbone interact. energy: -0.356 local terms energy: -102.398822 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -31.447 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: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -322.543353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.543353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.265823 (E_RNA) where: Base-Base interactions energy: -214.332 where: short stacking energy: -105.550 Base-Backbone interact. energy: -0.192 local terms energy: -108.742378 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -30.078 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -297.774354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.774354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.801166 (E_RNA) where: Base-Base interactions energy: -205.793 where: short stacking energy: -87.806 Base-Backbone interact. energy: -0.092 local terms energy: -91.916340 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -21.487 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -303.960808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.960808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.040831 (E_RNA) where: Base-Base interactions energy: -195.750 where: short stacking energy: -86.773 Base-Backbone interact. energy: -0.096 local terms energy: -108.194730 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -27.756 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: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -269.896096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.896096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.046188 (E_RNA) where: Base-Base interactions energy: -182.947 where: short stacking energy: -85.286 Base-Backbone interact. energy: -0.816 local terms energy: -86.282807 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -15.161 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -22.040 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: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -273.534215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.534215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.547704 (E_RNA) where: Base-Base interactions energy: -185.454 where: short stacking energy: -89.794 Base-Backbone interact. energy: -0.039 local terms energy: -88.054864 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -22.653 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: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -357.306519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.306519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.428376 (E_RNA) where: Base-Base interactions energy: -242.704 where: short stacking energy: -118.405 Base-Backbone interact. energy: 2.076 local terms energy: -116.800149 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -29.081 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -341.489467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.489467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.663041 (E_RNA) where: Base-Base interactions energy: -230.838 where: short stacking energy: -110.264 Base-Backbone interact. energy: -0.390 local terms energy: -110.435034 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -28.935 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: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -352.129463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.129463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.212179 (E_RNA) where: Base-Base interactions energy: -240.979 where: short stacking energy: -117.205 Base-Backbone interact. energy: -0.041 local terms energy: -111.191498 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -27.920 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -351.805907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.805907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.978524 (E_RNA) where: Base-Base interactions energy: -239.166 where: short stacking energy: -115.106 Base-Backbone interact. energy: -0.032 local terms energy: -112.780259 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -33.293 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -322.747974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.747974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.865841 (E_RNA) where: Base-Base interactions energy: -212.789 where: short stacking energy: -99.759 Base-Backbone interact. energy: -0.615 local terms energy: -109.461267 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -29.871 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -298.795751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.795751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.046572 (E_RNA) where: Base-Base interactions energy: -208.447 where: short stacking energy: -91.215 Base-Backbone interact. energy: -0.590 local terms energy: -90.009268 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -7.713 tors. eta vs tors. theta energy: -26.795 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -283.165453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.165453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.292934 (E_RNA) where: Base-Base interactions energy: -188.915 where: short stacking energy: -83.022 Base-Backbone interact. energy: -0.283 local terms energy: -94.094775 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -24.433 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -280.485170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.485170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.641361 (E_RNA) where: Base-Base interactions energy: -188.572 where: short stacking energy: -86.513 Base-Backbone interact. energy: -0.014 local terms energy: -92.054668 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -22.840 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -265.517652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.517652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.790987 (E_RNA) where: Base-Base interactions energy: -176.444 where: short stacking energy: -79.756 Base-Backbone interact. energy: -0.558 local terms energy: -88.789535 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -21.514 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -257.195627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.195627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.195627 (E_RNA) where: Base-Base interactions energy: -180.063 where: short stacking energy: -73.216 Base-Backbone interact. energy: 0.660 local terms energy: -77.792320 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -17.124 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: 165 Temperature: 0.900000 Total energy: -360.352273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.352273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.398266 (E_RNA) where: Base-Base interactions energy: -243.524 where: short stacking energy: -117.542 Base-Backbone interact. energy: 3.056 local terms energy: -119.930847 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -34.864 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: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -356.659468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.659468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.757026 (E_RNA) where: Base-Base interactions energy: -235.945 where: short stacking energy: -113.730 Base-Backbone interact. energy: -0.081 local terms energy: -120.731552 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -32.851 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: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -339.797243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.797243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.937262 (E_RNA) where: Base-Base interactions energy: -232.877 where: short stacking energy: -104.217 Base-Backbone interact. energy: -0.532 local terms energy: -106.528903 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -26.806 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: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -336.114028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.114028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.252367 (E_RNA) where: Base-Base interactions energy: -230.443 where: short stacking energy: -101.016 Base-Backbone interact. energy: -0.654 local terms energy: -105.155471 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -12.659 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -27.931 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: 165 Temperature: 1.100000 Total energy: -328.827180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.827180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.372400 (E_RNA) where: Base-Base interactions energy: -228.565 where: short stacking energy: -105.828 Base-Backbone interact. energy: -0.346 local terms energy: -100.461399 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -27.166 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -290.919156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.919156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.919156 (E_RNA) where: Base-Base interactions energy: -200.504 where: short stacking energy: -89.583 Base-Backbone interact. energy: 0.463 local terms energy: -90.878427 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -22.729 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: 165 Temperature: 1.200000 Total energy: -302.201220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.201220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.225213 (E_RNA) where: Base-Base interactions energy: -207.056 where: short stacking energy: -91.499 Base-Backbone interact. energy: -0.236 local terms energy: -94.933347 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -19.271 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: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -267.591577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.591577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.603887 (E_RNA) where: Base-Base interactions energy: -184.079 where: short stacking energy: -79.387 Base-Backbone interact. energy: 0.045 local terms energy: -83.569584 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -21.408 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: 165 Temperature: 1.300000 Total energy: -272.240735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.240735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.343097 (E_RNA) where: Base-Base interactions energy: -181.696 where: short stacking energy: -84.933 Base-Backbone interact. energy: -0.475 local terms energy: -90.172104 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -18.103 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: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -270.356852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.356852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.377045 (E_RNA) where: Base-Base interactions energy: -190.896 where: short stacking energy: -73.424 Base-Backbone interact. energy: -0.305 local terms energy: -79.176287 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -11.316 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: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -358.605929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.605929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.818862 (E_RNA) where: Base-Base interactions energy: -241.575 where: short stacking energy: -113.009 Base-Backbone interact. energy: -0.027 local terms energy: -117.217646 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -29.925 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: 166 Temperature: 0.950000 Total energy: -346.207971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.207971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.286260 (E_RNA) where: Base-Base interactions energy: -229.788 where: short stacking energy: -100.943 Base-Backbone interact. energy: -0.039 local terms energy: -116.460190 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -32.778 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: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -339.072058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.072058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.496552 (E_RNA) where: Base-Base interactions energy: -233.669 where: short stacking energy: -112.803 Base-Backbone interact. energy: -0.046 local terms energy: -105.781420 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -30.646 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -334.944849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.944849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.631102 (E_RNA) where: Base-Base interactions energy: -231.290 where: short stacking energy: -97.599 Base-Backbone interact. energy: 0.551 local terms energy: -104.892228 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -28.111 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -329.482528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.482528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.712150 (E_RNA) where: Base-Base interactions energy: -219.861 where: short stacking energy: -106.200 Base-Backbone interact. energy: -0.023 local terms energy: -109.828080 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -31.998 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: 166 Temperature: 1.150000 Total energy: -289.977359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.977359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.063462 (E_RNA) where: Base-Base interactions energy: -205.049 where: short stacking energy: -86.247 Base-Backbone interact. energy: -0.258 local terms energy: -84.755811 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -21.432 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: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -282.799297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.799297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.096466 (E_RNA) where: Base-Base interactions energy: -197.532 where: short stacking energy: -81.678 Base-Backbone interact. energy: -0.306 local terms energy: -85.258229 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -8.184 tors. eta vs tors. theta energy: -23.771 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -301.600223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.600223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.717360 (E_RNA) where: Base-Base interactions energy: -214.136 where: short stacking energy: -102.297 Base-Backbone interact. energy: -0.054 local terms energy: -87.527611 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -13.534 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -24.359 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -258.676241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.676241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.865875 (E_RNA) where: Base-Base interactions energy: -179.221 where: short stacking energy: -71.630 Base-Backbone interact. energy: -0.375 local terms energy: -79.270337 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: -16.724 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -266.355536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.355536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.464156 (E_RNA) where: Base-Base interactions energy: -169.860 where: short stacking energy: -79.521 Base-Backbone interact. energy: -0.001 local terms energy: -96.602709 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -25.223 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: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -359.969575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.969575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.972288 (E_RNA) where: Base-Base interactions energy: -238.964 where: short stacking energy: -116.819 Base-Backbone interact. energy: -0.447 local terms energy: -120.561529 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -34.152 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: 167 Temperature: 0.950000 Total energy: -356.263144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.263144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.512921 (E_RNA) where: Base-Base interactions energy: -240.975 where: short stacking energy: -119.152 Base-Backbone interact. energy: -0.005 local terms energy: -115.533256 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -28.791 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -346.624768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.624768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.985798 (E_RNA) where: Base-Base interactions energy: -233.682 where: short stacking energy: -111.999 Base-Backbone interact. energy: 0.243 local terms energy: -113.547208 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -31.030 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -341.106780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.106780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.156010 (E_RNA) where: Base-Base interactions energy: -230.234 where: short stacking energy: -108.694 Base-Backbone interact. energy: -0.025 local terms energy: -110.896901 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -33.224 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -308.521682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.521682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.628356 (E_RNA) where: Base-Base interactions energy: -201.588 where: short stacking energy: -97.923 Base-Backbone interact. energy: -0.660 local terms energy: -106.380397 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -28.261 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: 167 Temperature: 1.150000 Total energy: -307.975336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.975336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.006650 (E_RNA) where: Base-Base interactions energy: -212.253 where: short stacking energy: -95.766 Base-Backbone interact. energy: -0.114 local terms energy: -95.639632 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -24.909 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: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -297.116067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.116067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.121157 (E_RNA) where: Base-Base interactions energy: -196.542 where: short stacking energy: -84.555 Base-Backbone interact. energy: -0.128 local terms energy: -100.451292 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -22.367 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: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -269.299520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.299520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.393721 (E_RNA) where: Base-Base interactions energy: -189.040 where: short stacking energy: -91.368 Base-Backbone interact. energy: -0.120 local terms energy: -80.233899 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -19.023 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: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -287.864971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.864971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.424585 (E_RNA) where: Base-Base interactions energy: -202.193 where: short stacking energy: -94.589 Base-Backbone interact. energy: -0.203 local terms energy: -86.028815 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -19.449 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -266.062894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.062894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.413483 (E_RNA) where: Base-Base interactions energy: -186.190 where: short stacking energy: -89.690 Base-Backbone interact. energy: -0.229 local terms energy: -79.994893 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -19.063 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: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -354.370975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.370975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.689344 (E_RNA) where: Base-Base interactions energy: -246.529 where: short stacking energy: -116.774 Base-Backbone interact. energy: -0.186 local terms energy: -107.974780 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -30.673 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: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -347.167345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.167345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.368858 (E_RNA) where: Base-Base interactions energy: -240.883 where: short stacking energy: -114.289 Base-Backbone interact. energy: -0.027 local terms energy: -106.459240 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -31.739 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -346.144674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.144674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.224687 (E_RNA) where: Base-Base interactions energy: -230.043 where: short stacking energy: -110.144 Base-Backbone interact. energy: -0.085 local terms energy: -116.096666 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -31.120 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -349.321412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.321412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.382119 (E_RNA) where: Base-Base interactions energy: -237.966 where: short stacking energy: -111.442 Base-Backbone interact. energy: -0.105 local terms energy: -111.311490 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -31.184 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -334.320878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.320878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.408706 (E_RNA) where: Base-Base interactions energy: -232.441 where: short stacking energy: -111.365 Base-Backbone interact. energy: -0.491 local terms energy: -101.477275 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -26.434 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: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -293.149916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.149916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.149916 (E_RNA) where: Base-Base interactions energy: -203.027 where: short stacking energy: -82.850 Base-Backbone interact. energy: -0.115 local terms energy: -90.007759 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -17.160 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: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -316.888836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.888836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.400854 (E_RNA) where: Base-Base interactions energy: -217.516 where: short stacking energy: -106.829 Base-Backbone interact. energy: -0.148 local terms energy: -99.736740 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -27.135 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -279.708303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.708303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.819559 (E_RNA) where: Base-Base interactions energy: -192.151 where: short stacking energy: -88.218 Base-Backbone interact. energy: -0.086 local terms energy: -87.581883 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -8.170 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -22.457 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: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -285.291595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.291595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.505285 (E_RNA) where: Base-Base interactions energy: -196.580 where: short stacking energy: -92.568 Base-Backbone interact. energy: -0.009 local terms energy: -88.915887 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -10.036 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -28.274 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -269.710884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.710884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.888056 (E_RNA) where: Base-Base interactions energy: -186.215 where: short stacking energy: -84.805 Base-Backbone interact. energy: 0.081 local terms energy: -83.754080 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -24.214 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: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -366.568308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.568308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.639380 (E_RNA) where: Base-Base interactions energy: -241.039 where: short stacking energy: -113.699 Base-Backbone interact. energy: -0.553 local terms energy: -125.047661 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -33.362 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: 169 Temperature: 0.950000 Total energy: -353.476483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.476483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.512226 (E_RNA) where: Base-Base interactions energy: -239.352 where: short stacking energy: -112.301 Base-Backbone interact. energy: 0.808 local terms energy: -114.968682 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -32.067 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: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -355.076983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.076983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.251506 (E_RNA) where: Base-Base interactions energy: -252.317 where: short stacking energy: -108.784 Base-Backbone interact. energy: -0.387 local terms energy: -102.547595 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -28.068 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -337.542942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.542942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.038928 (E_RNA) where: Base-Base interactions energy: -228.640 where: short stacking energy: -107.787 Base-Backbone interact. energy: -0.078 local terms energy: -109.320674 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -30.082 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: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -312.469882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.469882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.724174 (E_RNA) where: Base-Base interactions energy: -211.369 where: short stacking energy: -99.851 Base-Backbone interact. energy: -0.039 local terms energy: -101.316365 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -22.619 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: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -315.747499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.747499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.197109 (E_RNA) where: Base-Base interactions energy: -215.476 where: short stacking energy: -101.070 Base-Backbone interact. energy: -0.323 local terms energy: -100.398324 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -27.716 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -297.562524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.562524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.685781 (E_RNA) where: Base-Base interactions energy: -196.040 where: short stacking energy: -92.147 Base-Backbone interact. energy: -0.192 local terms energy: -101.453990 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -30.481 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: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -290.918603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.918603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.002975 (E_RNA) where: Base-Base interactions energy: -206.230 where: short stacking energy: -85.983 Base-Backbone interact. energy: -0.345 local terms energy: -84.427599 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -25.109 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: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -274.505225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.505225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.538892 (E_RNA) where: Base-Base interactions energy: -187.591 where: short stacking energy: -85.450 Base-Backbone interact. energy: -0.048 local terms energy: -86.900532 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -24.365 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: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -250.707528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.707528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.957186 (E_RNA) where: Base-Base interactions energy: -154.845 where: short stacking energy: -68.245 Base-Backbone interact. energy: -0.487 local terms energy: -95.624773 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -15.085 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -361.224763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.224763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.407413 (E_RNA) where: Base-Base interactions energy: -241.989 where: short stacking energy: -116.717 Base-Backbone interact. energy: -0.020 local terms energy: -119.398931 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -28.474 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: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -347.653672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.653672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.732872 (E_RNA) where: Base-Base interactions energy: -236.964 where: short stacking energy: -110.721 Base-Backbone interact. energy: -0.061 local terms energy: -110.707020 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -29.656 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: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -343.726400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.726400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.972160 (E_RNA) where: Base-Base interactions energy: -237.852 where: short stacking energy: -112.578 Base-Backbone interact. energy: -0.242 local terms energy: -105.877928 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -31.708 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -326.384660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.384660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.579880 (E_RNA) where: Base-Base interactions energy: -223.877 where: short stacking energy: -101.224 Base-Backbone interact. energy: -0.025 local terms energy: -102.677705 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -25.825 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -325.931649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.931649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.962422 (E_RNA) where: Base-Base interactions energy: -233.126 where: short stacking energy: -111.964 Base-Backbone interact. energy: -0.730 local terms energy: -92.106006 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -7.673 tors. eta vs tors. theta energy: -28.727 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: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -322.921574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.921574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.921574 (E_RNA) where: Base-Base interactions energy: -217.597 where: short stacking energy: -96.426 Base-Backbone interact. energy: -0.104 local terms energy: -105.220705 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -26.131 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: 170 Temperature: 1.200000 Total energy: -295.295353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.295353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.677158 (E_RNA) where: Base-Base interactions energy: -196.771 where: short stacking energy: -100.372 Base-Backbone interact. energy: -0.016 local terms energy: -98.889574 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -28.241 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -301.473268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.473268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.774189 (E_RNA) where: Base-Base interactions energy: -208.897 where: short stacking energy: -97.454 Base-Backbone interact. energy: -0.120 local terms energy: -92.757540 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -27.140 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: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -278.746736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.746736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.747001 (E_RNA) where: Base-Base interactions energy: -190.578 where: short stacking energy: -88.877 Base-Backbone interact. energy: -0.023 local terms energy: -88.146392 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -22.877 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: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -258.436888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.436888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.529616 (E_RNA) where: Base-Base interactions energy: -174.753 where: short stacking energy: -77.076 Base-Backbone interact. energy: 1.643 local terms energy: -85.419113 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -19.433 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: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -365.181068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.181068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.528594 (E_RNA) where: Base-Base interactions energy: -243.748 where: short stacking energy: -123.423 Base-Backbone interact. energy: -0.000 local terms energy: -121.780046 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -34.745 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -352.406077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.406077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.500143 (E_RNA) where: Base-Base interactions energy: -235.623 where: short stacking energy: -116.716 Base-Backbone interact. energy: -0.049 local terms energy: -116.827476 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -30.756 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: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -349.203415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.203415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.271199 (E_RNA) where: Base-Base interactions energy: -241.131 where: short stacking energy: -112.520 Base-Backbone interact. energy: -0.059 local terms energy: -108.081615 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -31.410 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: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -345.689948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.689948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.865434 (E_RNA) where: Base-Base interactions energy: -231.623 where: short stacking energy: -106.765 Base-Backbone interact. energy: -0.075 local terms energy: -114.167913 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -32.244 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -347.288702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.288702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.705516 (E_RNA) where: Base-Base interactions energy: -235.655 where: short stacking energy: -112.697 Base-Backbone interact. energy: -0.199 local terms energy: -111.851107 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -32.838 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -329.670068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.670068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.785360 (E_RNA) where: Base-Base interactions energy: -229.809 where: short stacking energy: -108.164 Base-Backbone interact. energy: 0.264 local terms energy: -100.239621 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -26.831 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: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -277.750471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.750471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.341052 (E_RNA) where: Base-Base interactions energy: -204.275 where: short stacking energy: -85.121 Base-Backbone interact. energy: -0.191 local terms energy: -73.875054 where: bonds (distance) C4'-P energy: -9.478 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -20.524 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -320.043909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.043909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.205141 (E_RNA) where: Base-Base interactions energy: -220.204 where: short stacking energy: -96.415 Base-Backbone interact. energy: -0.092 local terms energy: -99.909792 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -29.525 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: 171 Temperature: 1.300000 Total energy: -281.201448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.201448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.217504 (E_RNA) where: Base-Base interactions energy: -187.944 where: short stacking energy: -90.618 Base-Backbone interact. energy: -0.161 local terms energy: -93.113131 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -12.029 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -23.037 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: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -266.833813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.833813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.997448 (E_RNA) where: Base-Base interactions energy: -181.112 where: short stacking energy: -78.962 Base-Backbone interact. energy: 2.345 local terms energy: -88.230358 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -20.231 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: 172 Temperature: 0.900000 Total energy: -365.088444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.088444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.141872 (E_RNA) where: Base-Base interactions energy: -243.409 where: short stacking energy: -116.692 Base-Backbone interact. energy: -0.004 local terms energy: -121.728551 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -35.678 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: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -352.351570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.351570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.457415 (E_RNA) where: Base-Base interactions energy: -238.317 where: short stacking energy: -112.011 Base-Backbone interact. energy: -0.112 local terms energy: -114.028327 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -31.615 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: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -349.326950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.326950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.495291 (E_RNA) where: Base-Base interactions energy: -235.617 where: short stacking energy: -110.490 Base-Backbone interact. energy: -0.357 local terms energy: -113.522046 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -33.698 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -343.796920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.796920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.887794 (E_RNA) where: Base-Base interactions energy: -234.557 where: short stacking energy: -119.071 Base-Backbone interact. energy: -0.062 local terms energy: -109.268163 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -32.262 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: 172 Temperature: 1.100000 Total energy: -334.620149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.620149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.690840 (E_RNA) where: Base-Base interactions energy: -231.010 where: short stacking energy: -114.813 Base-Backbone interact. energy: -0.002 local terms energy: -103.678354 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -26.290 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -335.763943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.763943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.825295 (E_RNA) where: Base-Base interactions energy: -231.748 where: short stacking energy: -109.021 Base-Backbone interact. energy: -0.526 local terms energy: -103.551237 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -13.568 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -29.842 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: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -306.816320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.816320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.911821 (E_RNA) where: Base-Base interactions energy: -204.923 where: short stacking energy: -100.527 Base-Backbone interact. energy: -0.001 local terms energy: -101.987422 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -29.471 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: 172 Temperature: 1.250000 Total energy: -286.217352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.217352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.503508 (E_RNA) where: Base-Base interactions energy: -194.889 where: short stacking energy: -91.603 Base-Backbone interact. energy: -0.089 local terms energy: -91.525712 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -6.214 tors. eta vs tors. theta energy: -27.074 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: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -264.712181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.712181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.913273 (E_RNA) where: Base-Base interactions energy: -175.032 where: short stacking energy: -79.232 Base-Backbone interact. energy: -0.253 local terms energy: -89.627915 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -16.595 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -280.201927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.201927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.306068 (E_RNA) where: Base-Base interactions energy: -188.429 where: short stacking energy: -88.025 Base-Backbone interact. energy: -0.258 local terms energy: -91.618402 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -21.537 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: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -367.639703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.639703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.897820 (E_RNA) where: Base-Base interactions energy: -242.360 where: short stacking energy: -119.005 Base-Backbone interact. energy: -0.211 local terms energy: -125.326891 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -34.879 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: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -362.654378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.654378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.868375 (E_RNA) where: Base-Base interactions energy: -247.952 where: short stacking energy: -120.242 Base-Backbone interact. energy: 0.553 local terms energy: -115.469514 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -35.372 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: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -341.782617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.782617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.796016 (E_RNA) where: Base-Base interactions energy: -239.282 where: short stacking energy: -115.634 Base-Backbone interact. energy: -0.018 local terms energy: -102.495707 where: bonds (distance) C4'-P energy: -11.600 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -31.260 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: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -343.243850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.243850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.534418 (E_RNA) where: Base-Base interactions energy: -226.534 where: short stacking energy: -102.411 Base-Backbone interact. energy: 2.238 local terms energy: -119.237628 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -29.641 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -338.633240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.633240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.847094 (E_RNA) where: Base-Base interactions energy: -249.924 where: short stacking energy: -114.297 Base-Backbone interact. energy: -0.018 local terms energy: -88.905311 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -23.271 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -289.865907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.865907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.954184 (E_RNA) where: Base-Base interactions energy: -186.850 where: short stacking energy: -90.074 Base-Backbone interact. energy: -0.507 local terms energy: -102.597170 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -21.337 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -314.730194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.730194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.900543 (E_RNA) where: Base-Base interactions energy: -213.037 where: short stacking energy: -94.073 Base-Backbone interact. energy: -0.030 local terms energy: -101.834141 where: bonds (distance) C4'-P energy: -13.616 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -24.705 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -288.205152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.205152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.533051 (E_RNA) where: Base-Base interactions energy: -202.068 where: short stacking energy: -89.054 Base-Backbone interact. energy: -0.187 local terms energy: -86.278443 where: bonds (distance) C4'-P energy: -8.057 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -20.865 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: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -277.023654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.023654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.192259 (E_RNA) where: Base-Base interactions energy: -182.103 where: short stacking energy: -83.907 Base-Backbone interact. energy: -0.740 local terms energy: -94.350119 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -24.577 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: 173 Temperature: 1.350000 Total energy: -299.322806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.322806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.336240 (E_RNA) where: Base-Base interactions energy: -203.444 where: short stacking energy: -89.178 Base-Backbone interact. energy: -0.259 local terms energy: -95.632688 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -21.910 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: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -364.176090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.176090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.222496 (E_RNA) where: Base-Base interactions energy: -243.291 where: short stacking energy: -113.988 Base-Backbone interact. energy: -0.002 local terms energy: -120.929344 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -36.488 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: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -349.436247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.436247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.505473 (E_RNA) where: Base-Base interactions energy: -241.337 where: short stacking energy: -121.445 Base-Backbone interact. energy: -0.247 local terms energy: -107.921304 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -349.325209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.325209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.367328 (E_RNA) where: Base-Base interactions energy: -238.633 where: short stacking energy: -120.640 Base-Backbone interact. energy: -0.001 local terms energy: -110.733234 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -31.756 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -340.252393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.252393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.371566 (E_RNA) where: Base-Base interactions energy: -224.437 where: short stacking energy: -104.152 Base-Backbone interact. energy: 1.849 local terms energy: -117.783014 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -27.454 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: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -328.642670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.642670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.809608 (E_RNA) where: Base-Base interactions energy: -228.493 where: short stacking energy: -113.433 Base-Backbone interact. energy: -0.006 local terms energy: -100.310428 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -29.010 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -295.825101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.825101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.869454 (E_RNA) where: Base-Base interactions energy: -200.905 where: short stacking energy: -98.661 Base-Backbone interact. energy: 1.164 local terms energy: -96.128570 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -26.069 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: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -315.191636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.191636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.288260 (E_RNA) where: Base-Base interactions energy: -209.979 where: short stacking energy: -97.691 Base-Backbone interact. energy: -0.144 local terms energy: -105.165410 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -27.570 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -285.690886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.690886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.218037 (E_RNA) where: Base-Base interactions energy: -198.098 where: short stacking energy: -90.819 Base-Backbone interact. energy: -0.246 local terms energy: -87.873911 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -24.052 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: 174 Temperature: 1.300000 Total energy: -306.823799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.823799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.554115 (E_RNA) where: Base-Base interactions energy: -204.904 where: short stacking energy: -86.613 Base-Backbone interact. energy: -0.279 local terms energy: -102.371029 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -23.787 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -272.184556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.184556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.356856 (E_RNA) where: Base-Base interactions energy: -174.211 where: short stacking energy: -74.647 Base-Backbone interact. energy: -0.196 local terms energy: -97.949555 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -22.218 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: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -362.901942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.901942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.203478 (E_RNA) where: Base-Base interactions energy: -247.875 where: short stacking energy: -127.271 Base-Backbone interact. energy: -0.262 local terms energy: -115.067116 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -34.393 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -349.513742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.513742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.594668 (E_RNA) where: Base-Base interactions energy: -247.699 where: short stacking energy: -121.228 Base-Backbone interact. energy: -0.303 local terms energy: -101.592435 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -29.600 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: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -351.533643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.533643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.675244 (E_RNA) where: Base-Base interactions energy: -247.641 where: short stacking energy: -121.142 Base-Backbone interact. energy: -0.001 local terms energy: -104.033361 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -30.935 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: 175 Temperature: 1.050000 Total energy: -316.854554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.854554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.364689 (E_RNA) where: Base-Base interactions energy: -210.728 where: short stacking energy: -97.914 Base-Backbone interact. energy: -0.043 local terms energy: -106.594156 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -25.956 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -318.606943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.606943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.622770 (E_RNA) where: Base-Base interactions energy: -211.649 where: short stacking energy: -103.378 Base-Backbone interact. energy: -0.026 local terms energy: -106.948448 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -29.200 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: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -336.553727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.553727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.655213 (E_RNA) where: Base-Base interactions energy: -228.070 where: short stacking energy: -102.464 Base-Backbone interact. energy: -0.035 local terms energy: -108.549949 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -29.817 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -287.065059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.065059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.159511 (E_RNA) where: Base-Base interactions energy: -197.621 where: short stacking energy: -87.961 Base-Backbone interact. energy: -0.089 local terms energy: -89.449088 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -21.416 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: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -278.285956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.285956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.378869 (E_RNA) where: Base-Base interactions energy: -196.788 where: short stacking energy: -90.344 Base-Backbone interact. energy: 0.104 local terms energy: -81.694560 where: bonds (distance) C4'-P energy: -12.600 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -4.183 tors. eta vs tors. theta energy: -20.289 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: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -262.732356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.732356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.802460 (E_RNA) where: Base-Base interactions energy: -176.559 where: short stacking energy: -86.632 Base-Backbone interact. energy: 1.673 local terms energy: -87.916436 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -20.711 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: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -260.714519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.714519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.057979 (E_RNA) where: Base-Base interactions energy: -189.992 where: short stacking energy: -76.762 Base-Backbone interact. energy: 0.923 local terms energy: -71.988892 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -10.787 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -14.644 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -359.672457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.672457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.677920 (E_RNA) where: Base-Base interactions energy: -239.539 where: short stacking energy: -113.336 Base-Backbone interact. energy: -0.295 local terms energy: -119.844031 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -30.622 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: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -357.505375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.505375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.840914 (E_RNA) where: Base-Base interactions energy: -232.821 where: short stacking energy: -120.138 Base-Backbone interact. energy: 0.330 local terms energy: -125.349590 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -339.311416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.311416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.344962 (E_RNA) where: Base-Base interactions energy: -234.140 where: short stacking energy: -111.595 Base-Backbone interact. energy: -0.021 local terms energy: -105.183701 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -31.759 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -342.122179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.122179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.458752 (E_RNA) where: Base-Base interactions energy: -233.766 where: short stacking energy: -107.324 Base-Backbone interact. energy: -0.130 local terms energy: -108.562715 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -28.064 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -324.122315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.122315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.153855 (E_RNA) where: Base-Base interactions energy: -211.932 where: short stacking energy: -102.982 Base-Backbone interact. energy: -0.082 local terms energy: -112.139899 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -29.122 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: 176 Temperature: 1.150000 Total energy: -326.828584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.828584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.972785 (E_RNA) where: Base-Base interactions energy: -224.427 where: short stacking energy: -107.586 Base-Backbone interact. energy: -0.065 local terms energy: -102.480714 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -11.299 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -30.527 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: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -295.114637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.114637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.250334 (E_RNA) where: Base-Base interactions energy: -191.691 where: short stacking energy: -104.670 Base-Backbone interact. energy: -0.043 local terms energy: -103.516522 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -28.530 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -297.225633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.225633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.453703 (E_RNA) where: Base-Base interactions energy: -201.964 where: short stacking energy: -101.675 Base-Backbone interact. energy: -0.159 local terms energy: -95.330916 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -27.200 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: 176 Temperature: 1.300000 Total energy: -269.425749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.425749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.481882 (E_RNA) where: Base-Base interactions energy: -182.254 where: short stacking energy: -87.116 Base-Backbone interact. energy: 0.212 local terms energy: -87.440141 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -18.424 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: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -286.351448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.351448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.368937 (E_RNA) where: Base-Base interactions energy: -198.619 where: short stacking energy: -92.112 Base-Backbone interact. energy: -0.403 local terms energy: -87.346542 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -8.484 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -25.000 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: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -362.843164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.843164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.930592 (E_RNA) where: Base-Base interactions energy: -246.079 where: short stacking energy: -116.922 Base-Backbone interact. energy: -0.016 local terms energy: -116.835345 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -31.874 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: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -350.493056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.493056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.687567 (E_RNA) where: Base-Base interactions energy: -235.664 where: short stacking energy: -111.629 Base-Backbone interact. energy: -0.311 local terms energy: -114.712149 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -27.403 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: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -348.743004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.743004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.917838 (E_RNA) where: Base-Base interactions energy: -238.661 where: short stacking energy: -119.747 Base-Backbone interact. energy: -0.076 local terms energy: -110.180076 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -35.575 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -340.232943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.232943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.319921 (E_RNA) where: Base-Base interactions energy: -240.620 where: short stacking energy: -107.529 Base-Backbone interact. energy: -0.195 local terms energy: -99.505317 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -23.249 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: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -333.530639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.530639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.066534 (E_RNA) where: Base-Base interactions energy: -229.693 where: short stacking energy: -104.155 Base-Backbone interact. energy: -0.681 local terms energy: -103.692547 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -28.829 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -330.201359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.201359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.289317 (E_RNA) where: Base-Base interactions energy: -236.152 where: short stacking energy: -104.000 Base-Backbone interact. energy: 0.194 local terms energy: -94.331286 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -29.094 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -295.476878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.476878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.516011 (E_RNA) where: Base-Base interactions energy: -193.499 where: short stacking energy: -91.886 Base-Backbone interact. energy: -1.390 local terms energy: -100.626277 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -28.088 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: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -293.706092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.706092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.749634 (E_RNA) where: Base-Base interactions energy: -207.019 where: short stacking energy: -99.131 Base-Backbone interact. energy: -0.129 local terms energy: -86.601686 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -23.497 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: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -261.205282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.205282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.299302 (E_RNA) where: Base-Base interactions energy: -170.477 where: short stacking energy: -78.794 Base-Backbone interact. energy: -0.253 local terms energy: -90.569791 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -19.111 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: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -250.386894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.386894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.063988 (E_RNA) where: Base-Base interactions energy: -164.682 where: short stacking energy: -72.492 Base-Backbone interact. energy: 0.251 local terms energy: -86.633019 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -17.053 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -361.691784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.691784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.893746 (E_RNA) where: Base-Base interactions energy: -246.965 where: short stacking energy: -120.244 Base-Backbone interact. energy: 0.596 local terms energy: -115.525119 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -32.806 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -349.620384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.620384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.717861 (E_RNA) where: Base-Base interactions energy: -237.492 where: short stacking energy: -114.412 Base-Backbone interact. energy: -0.014 local terms energy: -112.211866 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -30.051 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -348.934999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.934999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.175553 (E_RNA) where: Base-Base interactions energy: -236.474 where: short stacking energy: -118.373 Base-Backbone interact. energy: -0.019 local terms energy: -112.682998 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -31.598 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: 178 Temperature: 1.050000 Total energy: -325.675402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.675402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.788465 (E_RNA) where: Base-Base interactions energy: -223.676 where: short stacking energy: -103.437 Base-Backbone interact. energy: -0.158 local terms energy: -101.953977 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -27.472 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: 178 Temperature: 1.100000 Total energy: -333.179932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.179932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.486758 (E_RNA) where: Base-Base interactions energy: -221.347 where: short stacking energy: -102.466 Base-Backbone interact. energy: -0.262 local terms energy: -111.877893 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -28.034 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: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -308.455066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.455066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.654690 (E_RNA) where: Base-Base interactions energy: -203.558 where: short stacking energy: -102.808 Base-Backbone interact. energy: -0.459 local terms energy: -104.637865 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -27.123 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: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -294.055699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.055699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.060727 (E_RNA) where: Base-Base interactions energy: -194.124 where: short stacking energy: -97.334 Base-Backbone interact. energy: -0.293 local terms energy: -99.643957 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -24.184 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: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -275.932807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.932807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.032324 (E_RNA) where: Base-Base interactions energy: -181.150 where: short stacking energy: -70.112 Base-Backbone interact. energy: -0.881 local terms energy: -94.001277 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -24.138 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -262.973328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.973328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.018537 (E_RNA) where: Base-Base interactions energy: -173.255 where: short stacking energy: -77.089 Base-Backbone interact. energy: -0.097 local terms energy: -89.666084 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -22.144 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: 178 Temperature: 1.350000 Total energy: -280.539958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.539958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.730620 (E_RNA) where: Base-Base interactions energy: -186.502 where: short stacking energy: -88.046 Base-Backbone interact. energy: -0.016 local terms energy: -94.212381 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -21.472 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: 179 Temperature: 0.900000 Total energy: -364.989581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.989581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.989581 (E_RNA) where: Base-Base interactions energy: -252.261 where: short stacking energy: -127.639 Base-Backbone interact. energy: -0.476 local terms energy: -112.252075 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -33.399 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: 179 Temperature: 0.950000 Total energy: -350.910042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.910042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.012224 (E_RNA) where: Base-Base interactions energy: -235.285 where: short stacking energy: -118.479 Base-Backbone interact. energy: -0.048 local terms energy: -115.679088 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -29.918 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -344.504091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.504091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.660937 (E_RNA) where: Base-Base interactions energy: -236.570 where: short stacking energy: -110.805 Base-Backbone interact. energy: -0.013 local terms energy: -108.078519 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -30.929 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: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -330.803799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.803799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.842261 (E_RNA) where: Base-Base interactions energy: -230.404 where: short stacking energy: -106.480 Base-Backbone interact. energy: -0.073 local terms energy: -100.365261 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -27.776 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -300.504912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.504912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.549598 (E_RNA) where: Base-Base interactions energy: -205.678 where: short stacking energy: -96.550 Base-Backbone interact. energy: -0.168 local terms energy: -94.703517 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -25.822 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: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -322.293569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.293569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.312509 (E_RNA) where: Base-Base interactions energy: -215.208 where: short stacking energy: -93.004 Base-Backbone interact. energy: 0.844 local terms energy: -107.948519 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -26.985 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: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -271.760384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.760384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.946954 (E_RNA) where: Base-Base interactions energy: -183.453 where: short stacking energy: -93.851 Base-Backbone interact. energy: 0.370 local terms energy: -88.863535 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -16.328 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -268.152241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.152241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.338066 (E_RNA) where: Base-Base interactions energy: -184.267 where: short stacking energy: -90.343 Base-Backbone interact. energy: -0.279 local terms energy: -83.792423 where: bonds (distance) C4'-P energy: -8.719 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -20.844 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: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -266.297121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.297121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.534435 (E_RNA) where: Base-Base interactions energy: -179.645 where: short stacking energy: -78.791 Base-Backbone interact. energy: -0.272 local terms energy: -86.616960 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -14.770 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: 179 Temperature: 1.350000 Total energy: -278.036762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.036762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.412856 (E_RNA) where: Base-Base interactions energy: -181.192 where: short stacking energy: -88.146 Base-Backbone interact. energy: 0.777 local terms energy: -97.998707 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -25.183 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: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -355.425783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.425783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.542250 (E_RNA) where: Base-Base interactions energy: -241.520 where: short stacking energy: -121.500 Base-Backbone interact. energy: -0.698 local terms energy: -113.324848 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -32.274 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -354.942144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.942144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.125798 (E_RNA) where: Base-Base interactions energy: -239.086 where: short stacking energy: -111.952 Base-Backbone interact. energy: -0.031 local terms energy: -116.008591 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -33.759 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: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -350.786267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.786267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.814660 (E_RNA) where: Base-Base interactions energy: -232.932 where: short stacking energy: -112.395 Base-Backbone interact. energy: -0.146 local terms energy: -117.737291 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -33.188 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: 180 Temperature: 1.050000 Total energy: -340.950654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.950654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.980597 (E_RNA) where: Base-Base interactions energy: -222.081 where: short stacking energy: -106.912 Base-Backbone interact. energy: -0.291 local terms energy: -118.608260 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -32.862 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: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -330.780097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.780097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.193246 (E_RNA) where: Base-Base interactions energy: -220.778 where: short stacking energy: -107.644 Base-Backbone interact. energy: -0.004 local terms energy: -110.412007 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -30.923 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: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -294.658756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.658756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.711535 (E_RNA) where: Base-Base interactions energy: -191.427 where: short stacking energy: -88.618 Base-Backbone interact. energy: -0.130 local terms energy: -103.154478 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -21.552 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: 180 Temperature: 1.200000 Total energy: -276.309859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.309859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.766944 (E_RNA) where: Base-Base interactions energy: -185.835 where: short stacking energy: -82.447 Base-Backbone interact. energy: 0.258 local terms energy: -91.189957 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -20.720 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -303.030094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.030094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.204294 (E_RNA) where: Base-Base interactions energy: -210.786 where: short stacking energy: -98.237 Base-Backbone interact. energy: 0.822 local terms energy: -93.240307 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -26.651 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -260.302580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.302580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.393789 (E_RNA) where: Base-Base interactions energy: -168.858 where: short stacking energy: -70.208 Base-Backbone interact. energy: -0.524 local terms energy: -91.011183 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -15.711 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: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -273.133942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.133942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.324411 (E_RNA) where: Base-Base interactions energy: -188.022 where: short stacking energy: -80.737 Base-Backbone interact. energy: 0.390 local terms energy: -85.692175 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -7.975 tors. eta vs tors. theta energy: -22.380 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: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -359.745415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.745415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.886380 (E_RNA) where: Base-Base interactions energy: -238.374 where: short stacking energy: -111.568 Base-Backbone interact. energy: -0.009 local terms energy: -121.502506 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -30.248 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: 181 Temperature: 0.950000 Total energy: -362.473122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.473122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.709026 (E_RNA) where: Base-Base interactions energy: -241.580 where: short stacking energy: -118.082 Base-Backbone interact. energy: -0.239 local terms energy: -120.890602 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -34.944 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -347.272140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.272140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.535449 (E_RNA) where: Base-Base interactions energy: -235.350 where: short stacking energy: -114.019 Base-Backbone interact. energy: 0.244 local terms energy: -112.429018 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -29.367 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: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -340.653735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.653735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.780613 (E_RNA) where: Base-Base interactions energy: -235.149 where: short stacking energy: -106.916 Base-Backbone interact. energy: -0.369 local terms energy: -105.263014 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -27.520 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -339.179413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.179413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.286126 (E_RNA) where: Base-Base interactions energy: -230.227 where: short stacking energy: -109.320 Base-Backbone interact. energy: -0.012 local terms energy: -109.046526 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -32.340 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: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -290.096316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.096316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.179293 (E_RNA) where: Base-Base interactions energy: -196.355 where: short stacking energy: -98.544 Base-Backbone interact. energy: -0.255 local terms energy: -93.569845 where: bonds (distance) C4'-P energy: -11.308 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -27.769 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: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -275.835861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.835861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.072529 (E_RNA) where: Base-Base interactions energy: -185.727 where: short stacking energy: -88.624 Base-Backbone interact. energy: -0.031 local terms energy: -90.313999 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -18.488 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -313.743058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.743058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.794051 (E_RNA) where: Base-Base interactions energy: -212.214 where: short stacking energy: -95.152 Base-Backbone interact. energy: -0.819 local terms energy: -100.761031 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -27.622 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: 181 Temperature: 1.300000 Total energy: -265.860441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.860441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.064090 (E_RNA) where: Base-Base interactions energy: -173.505 where: short stacking energy: -80.255 Base-Backbone interact. energy: -0.017 local terms energy: -92.542267 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -4.453 tors. eta vs tors. theta energy: -22.270 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -273.492570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.492570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.549763 (E_RNA) where: Base-Base interactions energy: -186.483 where: short stacking energy: -78.384 Base-Backbone interact. energy: -0.073 local terms energy: -86.993884 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -17.693 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: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -355.215232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.215232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.223344 (E_RNA) where: Base-Base interactions energy: -244.554 where: short stacking energy: -113.066 Base-Backbone interact. energy: -0.002 local terms energy: -110.666840 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -35.798 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: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -351.950057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.950057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.030804 (E_RNA) where: Base-Base interactions energy: -231.970 where: short stacking energy: -108.628 Base-Backbone interact. energy: -0.083 local terms energy: -119.977709 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -31.204 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: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -346.930554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.930554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.952692 (E_RNA) where: Base-Base interactions energy: -235.501 where: short stacking energy: -114.886 Base-Backbone interact. energy: -0.009 local terms energy: -111.442563 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -30.146 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: 182 Temperature: 1.050000 Total energy: -334.513477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.513477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.822222 (E_RNA) where: Base-Base interactions energy: -230.242 where: short stacking energy: -110.374 Base-Backbone interact. energy: -0.429 local terms energy: -104.151562 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: -30.827 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -347.466624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.466624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.501710 (E_RNA) where: Base-Base interactions energy: -230.819 where: short stacking energy: -105.452 Base-Backbone interact. energy: -0.121 local terms energy: -116.561565 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -31.877 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: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -279.324912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.324912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.472098 (E_RNA) where: Base-Base interactions energy: -183.228 where: short stacking energy: -87.719 Base-Backbone interact. energy: -0.925 local terms energy: -95.319206 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -19.390 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -291.857253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.857253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.958820 (E_RNA) where: Base-Base interactions energy: -203.916 where: short stacking energy: -88.202 Base-Backbone interact. energy: -0.230 local terms energy: -87.811920 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -20.122 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: 182 Temperature: 1.250000 Total energy: -266.500306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.500306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.741448 (E_RNA) where: Base-Base interactions energy: -174.778 where: short stacking energy: -77.430 Base-Backbone interact. energy: -0.758 local terms energy: -91.205410 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -16.027 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -276.223592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.223592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.441835 (E_RNA) where: Base-Base interactions energy: -196.442 where: short stacking energy: -97.358 Base-Backbone interact. energy: -0.102 local terms energy: -79.897101 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -12.193 flat angles C4'-P-C4' energy: -17.324 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -20.428 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: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -271.946021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.946021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.289249 (E_RNA) where: Base-Base interactions energy: -181.362 where: short stacking energy: -83.567 Base-Backbone interact. energy: -0.318 local terms energy: -90.609622 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -23.239 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -355.590408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.590408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.625524 (E_RNA) where: Base-Base interactions energy: -242.947 where: short stacking energy: -118.563 Base-Backbone interact. energy: -0.038 local terms energy: -112.640521 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -32.129 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: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -345.089927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.089927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.139013 (E_RNA) where: Base-Base interactions energy: -228.571 where: short stacking energy: -110.138 Base-Backbone interact. energy: -0.099 local terms energy: -116.469680 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -30.787 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: 183 Temperature: 1.000000 Total energy: -359.367074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.367074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.400030 (E_RNA) where: Base-Base interactions energy: -244.966 where: short stacking energy: -113.957 Base-Backbone interact. energy: -0.042 local terms energy: -114.392782 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -32.586 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: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -358.412590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.412590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.514934 (E_RNA) where: Base-Base interactions energy: -233.715 where: short stacking energy: -114.599 Base-Backbone interact. energy: -0.256 local terms energy: -124.543642 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -342.377349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.377349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.631391 (E_RNA) where: Base-Base interactions energy: -237.075 where: short stacking energy: -113.495 Base-Backbone interact. energy: -0.006 local terms energy: -105.549902 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -289.254013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.254013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.329337 (E_RNA) where: Base-Base interactions energy: -193.679 where: short stacking energy: -90.349 Base-Backbone interact. energy: -0.147 local terms energy: -95.503130 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -21.534 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: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -280.246732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.246732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.362723 (E_RNA) where: Base-Base interactions energy: -185.573 where: short stacking energy: -83.765 Base-Backbone interact. energy: -0.406 local terms energy: -94.383696 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -19.839 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: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -277.840057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.840057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.032929 (E_RNA) where: Base-Base interactions energy: -177.584 where: short stacking energy: -87.624 Base-Backbone interact. energy: -0.155 local terms energy: -100.293879 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -23.137 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: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -278.585330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.585330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.147344 (E_RNA) where: Base-Base interactions energy: -185.261 where: short stacking energy: -92.799 Base-Backbone interact. energy: -0.087 local terms energy: -93.798763 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -16.401 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -23.155 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -260.778764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.778764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.779430 (E_RNA) where: Base-Base interactions energy: -175.691 where: short stacking energy: -78.641 Base-Backbone interact. energy: -0.328 local terms energy: -84.759686 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -19.053 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: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -363.496858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.496858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.785879 (E_RNA) where: Base-Base interactions energy: -246.475 where: short stacking energy: -121.018 Base-Backbone interact. energy: -0.012 local terms energy: -117.298407 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -32.836 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -347.149206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.149206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.387698 (E_RNA) where: Base-Base interactions energy: -236.218 where: short stacking energy: -115.213 Base-Backbone interact. energy: -0.005 local terms energy: -111.164336 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -30.552 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -349.092259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.092259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.295223 (E_RNA) where: Base-Base interactions energy: -235.654 where: short stacking energy: -110.308 Base-Backbone interact. energy: -0.257 local terms energy: -113.384839 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -29.486 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -341.250537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.250537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.631795 (E_RNA) where: Base-Base interactions energy: -225.993 where: short stacking energy: -108.619 Base-Backbone interact. energy: -0.170 local terms energy: -115.468828 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -31.149 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -321.824525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.824525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.824810 (E_RNA) where: Base-Base interactions energy: -218.532 where: short stacking energy: -97.578 Base-Backbone interact. energy: 0.543 local terms energy: -103.835789 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -31.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -304.867095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.867095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.888752 (E_RNA) where: Base-Base interactions energy: -207.079 where: short stacking energy: -95.426 Base-Backbone interact. energy: -0.083 local terms energy: -97.726501 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -25.454 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: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -301.983673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.983673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.350224 (E_RNA) where: Base-Base interactions energy: -190.395 where: short stacking energy: -82.600 Base-Backbone interact. energy: 0.997 local terms energy: -112.951819 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -24.622 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -273.799713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.799713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.818378 (E_RNA) where: Base-Base interactions energy: -192.804 where: short stacking energy: -85.457 Base-Backbone interact. energy: -0.495 local terms energy: -80.519279 where: bonds (distance) C4'-P energy: -8.056 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -20.793 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: 184 Temperature: 1.300000 Total energy: -273.782479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.782479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.060809 (E_RNA) where: Base-Base interactions energy: -178.388 where: short stacking energy: -80.871 Base-Backbone interact. energy: -0.190 local terms energy: -95.482872 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -22.524 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -265.828668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.828668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.982975 (E_RNA) where: Base-Base interactions energy: -179.512 where: short stacking energy: -75.590 Base-Backbone interact. energy: 0.234 local terms energy: -86.704870 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -13.218 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -5.632 tors. eta vs tors. theta energy: -21.485 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: 185 Temperature: 0.900000 Total energy: -366.452243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.452243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.475173 (E_RNA) where: Base-Base interactions energy: -245.504 where: short stacking energy: -122.448 Base-Backbone interact. energy: -0.013 local terms energy: -120.957968 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -34.737 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: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -351.290488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.290488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.846963 (E_RNA) where: Base-Base interactions energy: -240.933 where: short stacking energy: -110.501 Base-Backbone interact. energy: -0.584 local terms energy: -110.330148 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -347.297319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.297319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.531026 (E_RNA) where: Base-Base interactions energy: -238.050 where: short stacking energy: -103.066 Base-Backbone interact. energy: -0.113 local terms energy: -109.367744 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -28.152 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: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -339.777853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.777853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.872830 (E_RNA) where: Base-Base interactions energy: -235.234 where: short stacking energy: -113.914 Base-Backbone interact. energy: -0.075 local terms energy: -104.564608 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -31.118 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: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -340.827668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.827668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.126787 (E_RNA) where: Base-Base interactions energy: -232.790 where: short stacking energy: -118.787 Base-Backbone interact. energy: -0.316 local terms energy: -108.020317 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -306.044514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.044514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.063238 (E_RNA) where: Base-Base interactions energy: -210.413 where: short stacking energy: -92.769 Base-Backbone interact. energy: -0.017 local terms energy: -95.633307 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -23.667 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: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -302.315883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.315883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.519446 (E_RNA) where: Base-Base interactions energy: -207.094 where: short stacking energy: -112.504 Base-Backbone interact. energy: -0.049 local terms energy: -95.377182 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -12.811 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -31.817 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: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -301.933170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.933170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.104974 (E_RNA) where: Base-Base interactions energy: -208.568 where: short stacking energy: -96.275 Base-Backbone interact. energy: -0.079 local terms energy: -93.457482 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -28.057 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -276.383221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.383221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.721237 (E_RNA) where: Base-Base interactions energy: -181.763 where: short stacking energy: -90.829 Base-Backbone interact. energy: -0.067 local terms energy: -94.891444 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -24.655 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: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -256.368299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.368299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.499858 (E_RNA) where: Base-Base interactions energy: -169.560 where: short stacking energy: -76.586 Base-Backbone interact. energy: -0.221 local terms energy: -86.719789 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -16.883 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: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -364.476537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.476537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.589061 (E_RNA) where: Base-Base interactions energy: -242.329 where: short stacking energy: -119.061 Base-Backbone interact. energy: -0.030 local terms energy: -122.229902 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -34.697 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: 186 Temperature: 0.950000 Total energy: -359.463071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.463071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.981478 (E_RNA) where: Base-Base interactions energy: -253.327 where: short stacking energy: -120.711 Base-Backbone interact. energy: -0.011 local terms energy: -106.643323 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -32.748 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -341.299280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.299280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.382202 (E_RNA) where: Base-Base interactions energy: -231.862 where: short stacking energy: -116.385 Base-Backbone interact. energy: 0.459 local terms energy: -109.979553 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -30.255 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -345.710718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.710718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.738468 (E_RNA) where: Base-Base interactions energy: -239.760 where: short stacking energy: -107.967 Base-Backbone interact. energy: 1.664 local terms energy: -107.642331 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -30.076 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: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -334.220251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.220251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.766226 (E_RNA) where: Base-Base interactions energy: -228.655 where: short stacking energy: -111.766 Base-Backbone interact. energy: -0.002 local terms energy: -106.108954 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -28.921 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: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -307.094315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.094315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.116542 (E_RNA) where: Base-Base interactions energy: -210.833 where: short stacking energy: -95.800 Base-Backbone interact. energy: -0.010 local terms energy: -96.273593 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -25.962 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: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -317.261107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.261107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.312203 (E_RNA) where: Base-Base interactions energy: -221.040 where: short stacking energy: -111.442 Base-Backbone interact. energy: -0.000 local terms energy: -96.271542 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -30.102 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: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -288.082381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.082381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.184931 (E_RNA) where: Base-Base interactions energy: -188.116 where: short stacking energy: -92.680 Base-Backbone interact. energy: -0.089 local terms energy: -99.979578 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -28.288 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: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -280.676220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.676220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.887313 (E_RNA) where: Base-Base interactions energy: -193.953 where: short stacking energy: -90.279 Base-Backbone interact. energy: -0.233 local terms energy: -86.701435 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -22.692 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: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -282.048809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.048809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.158377 (E_RNA) where: Base-Base interactions energy: -191.521 where: short stacking energy: -91.951 Base-Backbone interact. energy: -0.323 local terms energy: -90.314098 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -25.213 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: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -361.332753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.332753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.648114 (E_RNA) where: Base-Base interactions energy: -238.497 where: short stacking energy: -119.812 Base-Backbone interact. energy: -0.014 local terms energy: -123.137240 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -356.839051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.839051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.926139 (E_RNA) where: Base-Base interactions energy: -241.735 where: short stacking energy: -112.116 Base-Backbone interact. energy: -0.006 local terms energy: -115.184666 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -30.641 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: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -353.440644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.440644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.473601 (E_RNA) where: Base-Base interactions energy: -240.974 where: short stacking energy: -119.430 Base-Backbone interact. energy: -0.004 local terms energy: -112.495056 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -31.607 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: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -346.795103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.795103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.835575 (E_RNA) where: Base-Base interactions energy: -238.876 where: short stacking energy: -114.157 Base-Backbone interact. energy: -0.428 local terms energy: -107.531651 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -30.526 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: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -306.232406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.232406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.413159 (E_RNA) where: Base-Base interactions energy: -208.699 where: short stacking energy: -91.097 Base-Backbone interact. energy: -0.069 local terms energy: -97.645531 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -20.522 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: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -331.787368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.787368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.937760 (E_RNA) where: Base-Base interactions energy: -221.726 where: short stacking energy: -115.548 Base-Backbone interact. energy: -0.026 local terms energy: -110.185815 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -33.417 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -306.197961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.197961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.204169 (E_RNA) where: Base-Base interactions energy: -207.538 where: short stacking energy: -94.692 Base-Backbone interact. energy: -0.167 local terms energy: -98.498699 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -28.202 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: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -295.577321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.577321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.725199 (E_RNA) where: Base-Base interactions energy: -203.804 where: short stacking energy: -94.490 Base-Backbone interact. energy: -0.071 local terms energy: -91.850443 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -23.616 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: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -273.013587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.013587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.278044 (E_RNA) where: Base-Base interactions energy: -182.850 where: short stacking energy: -79.617 Base-Backbone interact. energy: -0.240 local terms energy: -90.188731 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -18.258 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: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -276.614516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.614516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.614516 (E_RNA) where: Base-Base interactions energy: -187.791 where: short stacking energy: -78.038 Base-Backbone interact. energy: -0.623 local terms energy: -88.200215 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -19.950 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: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -358.162504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.162504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.244800 (E_RNA) where: Base-Base interactions energy: -244.058 where: short stacking energy: -111.206 Base-Backbone interact. energy: -0.618 local terms energy: -113.567841 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -30.033 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -364.280468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.280468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.549319 (E_RNA) where: Base-Base interactions energy: -248.835 where: short stacking energy: -118.543 Base-Backbone interact. energy: -0.023 local terms energy: -115.690953 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -352.940583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.940583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.128771 (E_RNA) where: Base-Base interactions energy: -239.617 where: short stacking energy: -113.801 Base-Backbone interact. energy: -0.001 local terms energy: -113.509959 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -35.299 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: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -334.461252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.461252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.592866 (E_RNA) where: Base-Base interactions energy: -223.643 where: short stacking energy: -106.063 Base-Backbone interact. energy: -0.016 local terms energy: -110.933495 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -26.394 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: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -335.689390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.689390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.969184 (E_RNA) where: Base-Base interactions energy: -228.569 where: short stacking energy: -106.944 Base-Backbone interact. energy: 2.626 local terms energy: -110.026484 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -29.426 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: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -333.892672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.892672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.014299 (E_RNA) where: Base-Base interactions energy: -235.469 where: short stacking energy: -105.185 Base-Backbone interact. energy: 0.812 local terms energy: -99.357218 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -28.889 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: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -317.184759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.184759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.301622 (E_RNA) where: Base-Base interactions energy: -212.628 where: short stacking energy: -97.739 Base-Backbone interact. energy: -0.032 local terms energy: -104.641086 where: bonds (distance) C4'-P energy: -10.229 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -28.785 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: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -291.628722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.628722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.801027 (E_RNA) where: Base-Base interactions energy: -186.793 where: short stacking energy: -88.993 Base-Backbone interact. energy: -0.143 local terms energy: -104.864923 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -23.748 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -266.760629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.760629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.760629 (E_RNA) where: Base-Base interactions energy: -182.489 where: short stacking energy: -90.810 Base-Backbone interact. energy: -0.304 local terms energy: -83.968196 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -17.116 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: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -279.361520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.361520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.997162 (E_RNA) where: Base-Base interactions energy: -191.965 where: short stacking energy: -95.051 Base-Backbone interact. energy: -0.335 local terms energy: -87.696740 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -9.878 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -24.179 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -354.744388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.744388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.814255 (E_RNA) where: Base-Base interactions energy: -239.539 where: short stacking energy: -116.352 Base-Backbone interact. energy: -0.003 local terms energy: -115.272264 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -30.780 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -357.328987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.328987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.736647 (E_RNA) where: Base-Base interactions energy: -241.302 where: short stacking energy: -119.408 Base-Backbone interact. energy: 0.128 local terms energy: -116.562546 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -34.150 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: 189 Temperature: 1.000000 Total energy: -352.031633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.031633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.253482 (E_RNA) where: Base-Base interactions energy: -245.372 where: short stacking energy: -112.244 Base-Backbone interact. energy: -0.052 local terms energy: -106.829594 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -31.663 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: 189 Temperature: 1.050000 Total energy: -348.900052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.900052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.282771 (E_RNA) where: Base-Base interactions energy: -234.656 where: short stacking energy: -114.878 Base-Backbone interact. energy: -0.010 local terms energy: -114.617155 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -33.170 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: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -342.848897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.848897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.113309 (E_RNA) where: Base-Base interactions energy: -241.398 where: short stacking energy: -118.706 Base-Backbone interact. energy: 0.742 local terms energy: -102.456960 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -29.941 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -320.368245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.368245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.465929 (E_RNA) where: Base-Base interactions energy: -226.794 where: short stacking energy: -104.029 Base-Backbone interact. energy: 2.054 local terms energy: -95.726002 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -26.164 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -313.238478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.238478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.348470 (E_RNA) where: Base-Base interactions energy: -213.361 where: short stacking energy: -97.110 Base-Backbone interact. energy: -0.018 local terms energy: -99.968814 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -31.037 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: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -316.852749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.852749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.853194 (E_RNA) where: Base-Base interactions energy: -212.733 where: short stacking energy: -101.830 Base-Backbone interact. energy: -0.001 local terms energy: -104.118884 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -25.539 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: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -267.067857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.067857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.083541 (E_RNA) where: Base-Base interactions energy: -184.468 where: short stacking energy: -84.074 Base-Backbone interact. energy: -0.177 local terms energy: -82.439101 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -14.891 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: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -282.091420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.091420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.175335 (E_RNA) where: Base-Base interactions energy: -192.909 where: short stacking energy: -83.781 Base-Backbone interact. energy: -0.509 local terms energy: -88.757603 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -19.675 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: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -375.067948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.067948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.135125 (E_RNA) where: Base-Base interactions energy: -248.762 where: short stacking energy: -123.479 Base-Backbone interact. energy: -0.000 local terms energy: -126.373283 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -34.232 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -358.428796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.428796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.469897 (E_RNA) where: Base-Base interactions energy: -245.987 where: short stacking energy: -118.279 Base-Backbone interact. energy: -0.001 local terms energy: -112.481749 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -32.850 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: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -324.175153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.175153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.303135 (E_RNA) where: Base-Base interactions energy: -214.687 where: short stacking energy: -108.735 Base-Backbone interact. energy: -0.156 local terms energy: -109.460091 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -330.735097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.735097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.883646 (E_RNA) where: Base-Base interactions energy: -228.112 where: short stacking energy: -103.743 Base-Backbone interact. energy: -0.023 local terms energy: -102.747934 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -28.024 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: 190 Temperature: 1.100000 Total energy: -325.897405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.897405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.559623 (E_RNA) where: Base-Base interactions energy: -218.720 where: short stacking energy: -104.545 Base-Backbone interact. energy: -0.097 local terms energy: -107.742819 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -28.148 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: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -313.141629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.141629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.292658 (E_RNA) where: Base-Base interactions energy: -216.726 where: short stacking energy: -100.829 Base-Backbone interact. energy: -0.016 local terms energy: -96.550535 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -26.550 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -320.272392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.272392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.815777 (E_RNA) where: Base-Base interactions energy: -214.396 where: short stacking energy: -106.222 Base-Backbone interact. energy: -0.005 local terms energy: -106.413976 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -28.188 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: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -292.560680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.560680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.637105 (E_RNA) where: Base-Base interactions energy: -196.054 where: short stacking energy: -94.769 Base-Backbone interact. energy: -0.622 local terms energy: -95.961593 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -25.546 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: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -283.952966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.952966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.463017 (E_RNA) where: Base-Base interactions energy: -189.152 where: short stacking energy: -91.967 Base-Backbone interact. energy: -0.715 local terms energy: -94.595394 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -24.717 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -274.081745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.081745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.425797 (E_RNA) where: Base-Base interactions energy: -182.714 where: short stacking energy: -90.224 Base-Backbone interact. energy: -0.103 local terms energy: -91.609779 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -24.337 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: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -369.425872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.425872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.442565 (E_RNA) where: Base-Base interactions energy: -247.097 where: short stacking energy: -122.552 Base-Backbone interact. energy: -0.723 local terms energy: -121.622037 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -32.955 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: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -344.694590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.694590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.751727 (E_RNA) where: Base-Base interactions energy: -228.950 where: short stacking energy: -102.754 Base-Backbone interact. energy: 0.546 local terms energy: -116.347785 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -26.066 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: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -338.448784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.448784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.583716 (E_RNA) where: Base-Base interactions energy: -233.394 where: short stacking energy: -101.935 Base-Backbone interact. energy: -0.070 local terms energy: -105.119646 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -26.359 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -332.829115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.829115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.911149 (E_RNA) where: Base-Base interactions energy: -226.917 where: short stacking energy: -105.333 Base-Backbone interact. energy: -0.094 local terms energy: -105.900280 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -27.417 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: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -340.625017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.625017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.685526 (E_RNA) where: Base-Base interactions energy: -236.565 where: short stacking energy: -117.114 Base-Backbone interact. energy: -0.049 local terms energy: -104.072122 where: bonds (distance) C4'-P energy: -12.089 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -32.549 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: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -319.114927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.114927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.337836 (E_RNA) where: Base-Base interactions energy: -220.453 where: short stacking energy: -101.539 Base-Backbone interact. energy: -0.336 local terms energy: -98.549109 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -25.502 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: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -314.341299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.341299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.854184 (E_RNA) where: Base-Base interactions energy: -212.835 where: short stacking energy: -105.994 Base-Backbone interact. energy: -0.053 local terms energy: -101.966157 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -27.857 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -273.421724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.421724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.489892 (E_RNA) where: Base-Base interactions energy: -189.725 where: short stacking energy: -95.050 Base-Backbone interact. energy: -0.256 local terms energy: -83.508725 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -20.211 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: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -268.911044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.911044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.013124 (E_RNA) where: Base-Base interactions energy: -180.639 where: short stacking energy: -85.170 Base-Backbone interact. energy: -0.048 local terms energy: -88.325191 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -19.254 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: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -265.052683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.052683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.052683 (E_RNA) where: Base-Base interactions energy: -175.475 where: short stacking energy: -76.640 Base-Backbone interact. energy: -0.216 local terms energy: -89.362330 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -20.435 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: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -358.160666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.160666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.867494 (E_RNA) where: Base-Base interactions energy: -244.856 where: short stacking energy: -123.966 Base-Backbone interact. energy: -0.000 local terms energy: -114.010712 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -30.156 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -357.332484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.332484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.546739 (E_RNA) where: Base-Base interactions energy: -251.798 where: short stacking energy: -116.576 Base-Backbone interact. energy: -0.108 local terms energy: -105.640789 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -31.406 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -339.202834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.202834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.450750 (E_RNA) where: Base-Base interactions energy: -227.010 where: short stacking energy: -111.702 Base-Backbone interact. energy: -0.059 local terms energy: -112.381709 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -33.332 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -339.903302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.903302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.987636 (E_RNA) where: Base-Base interactions energy: -227.215 where: short stacking energy: -104.920 Base-Backbone interact. energy: -0.064 local terms energy: -112.708787 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -31.523 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: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -326.992262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.992262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.100357 (E_RNA) where: Base-Base interactions energy: -225.501 where: short stacking energy: -99.479 Base-Backbone interact. energy: -0.153 local terms energy: -101.445848 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -25.396 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: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -315.960846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.960846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.126701 (E_RNA) where: Base-Base interactions energy: -211.512 where: short stacking energy: -94.850 Base-Backbone interact. energy: -0.424 local terms energy: -104.190453 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -28.275 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: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -314.211520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.211520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.670172 (E_RNA) where: Base-Base interactions energy: -220.956 where: short stacking energy: -108.608 Base-Backbone interact. energy: 1.492 local terms energy: -95.206911 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -21.732 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -287.102470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.102470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.223014 (E_RNA) where: Base-Base interactions energy: -199.507 where: short stacking energy: -93.305 Base-Backbone interact. energy: -0.151 local terms energy: -87.565277 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -20.091 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: 192 Temperature: 1.300000 Total energy: -286.033977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.033977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.191296 (E_RNA) where: Base-Base interactions energy: -195.950 where: short stacking energy: -92.669 Base-Backbone interact. energy: -0.291 local terms energy: -89.950541 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -23.157 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: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -267.742053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.742053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.013002 (E_RNA) where: Base-Base interactions energy: -176.780 where: short stacking energy: -81.183 Base-Backbone interact. energy: 0.279 local terms energy: -91.511599 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -20.999 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: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -371.016298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.016298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.124190 (E_RNA) where: Base-Base interactions energy: -256.381 where: short stacking energy: -128.662 Base-Backbone interact. energy: -0.003 local terms energy: -114.739841 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -32.015 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -350.780412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.780412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.987820 (E_RNA) where: Base-Base interactions energy: -242.371 where: short stacking energy: -120.688 Base-Backbone interact. energy: -0.421 local terms energy: -108.196250 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -29.548 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -330.045352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.045352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.227037 (E_RNA) where: Base-Base interactions energy: -216.180 where: short stacking energy: -107.986 Base-Backbone interact. energy: 0.836 local terms energy: -114.883709 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -35.142 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: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -326.652356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.652356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.304848 (E_RNA) where: Base-Base interactions energy: -222.669 where: short stacking energy: -98.380 Base-Backbone interact. energy: -0.158 local terms energy: -104.477874 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -26.133 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -319.750160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.750160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.993507 (E_RNA) where: Base-Base interactions energy: -220.742 where: short stacking energy: -99.790 Base-Backbone interact. energy: -0.065 local terms energy: -99.186860 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -23.144 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: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -329.630609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.630609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.920088 (E_RNA) where: Base-Base interactions energy: -229.211 where: short stacking energy: -112.584 Base-Backbone interact. energy: -0.009 local terms energy: -100.700528 where: bonds (distance) C4'-P energy: -11.862 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -28.042 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -316.252930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.252930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.444794 (E_RNA) where: Base-Base interactions energy: -221.737 where: short stacking energy: -103.280 Base-Backbone interact. energy: -0.054 local terms energy: -94.653183 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -28.400 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: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -274.318825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.318825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.431322 (E_RNA) where: Base-Base interactions energy: -189.967 where: short stacking energy: -92.510 Base-Backbone interact. energy: -0.473 local terms energy: -83.990419 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -13.667 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -21.849 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -284.374872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.374872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.670080 (E_RNA) where: Base-Base interactions energy: -186.952 where: short stacking energy: -86.119 Base-Backbone interact. energy: -0.122 local terms energy: -97.595748 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -26.231 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: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -257.856369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.856369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.886162 (E_RNA) where: Base-Base interactions energy: -178.109 where: short stacking energy: -85.705 Base-Backbone interact. energy: -0.619 local terms energy: -79.158347 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -19.615 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: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -364.162534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.162534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.162534 (E_RNA) where: Base-Base interactions energy: -243.058 where: short stacking energy: -124.254 Base-Backbone interact. energy: -0.010 local terms energy: -121.095310 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -36.634 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: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -354.424707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.424707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.428895 (E_RNA) where: Base-Base interactions energy: -241.568 where: short stacking energy: -112.497 Base-Backbone interact. energy: -0.042 local terms energy: -112.818510 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -32.092 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: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -334.967865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.967865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.082206 (E_RNA) where: Base-Base interactions energy: -218.969 where: short stacking energy: -116.705 Base-Backbone interact. energy: -0.744 local terms energy: -115.369791 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -32.200 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -330.233942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.233942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.503745 (E_RNA) where: Base-Base interactions energy: -222.609 where: short stacking energy: -111.136 Base-Backbone interact. energy: -0.041 local terms energy: -107.853194 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -30.885 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: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -330.772151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.772151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.943112 (E_RNA) where: Base-Base interactions energy: -233.356 where: short stacking energy: -106.936 Base-Backbone interact. energy: -0.031 local terms energy: -97.556026 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -28.382 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: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -322.631362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.631362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.631362 (E_RNA) where: Base-Base interactions energy: -223.714 where: short stacking energy: -105.874 Base-Backbone interact. energy: -0.237 local terms energy: -98.681021 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -28.552 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: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -321.467532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.467532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.524598 (E_RNA) where: Base-Base interactions energy: -210.321 where: short stacking energy: -103.403 Base-Backbone interact. energy: -0.559 local terms energy: -110.644615 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -28.521 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: 194 Temperature: 1.250000 Total energy: -269.398108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.398108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.601514 (E_RNA) where: Base-Base interactions energy: -177.989 where: short stacking energy: -82.037 Base-Backbone interact. energy: -0.503 local terms energy: -91.109482 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -17.514 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: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -280.091584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.091584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.137928 (E_RNA) where: Base-Base interactions energy: -182.299 where: short stacking energy: -86.707 Base-Backbone interact. energy: -0.077 local terms energy: -97.762394 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -22.255 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: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -247.992490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.992490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.164097 (E_RNA) where: Base-Base interactions energy: -175.354 where: short stacking energy: -74.316 Base-Backbone interact. energy: 2.853 local terms energy: -75.663005 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -10.229 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: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -369.818519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.818519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.948166 (E_RNA) where: Base-Base interactions energy: -252.533 where: short stacking energy: -118.622 Base-Backbone interact. energy: -0.004 local terms energy: -117.411253 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -349.265194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.265194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.304788 (E_RNA) where: Base-Base interactions energy: -238.528 where: short stacking energy: -110.792 Base-Backbone interact. energy: -0.214 local terms energy: -110.562206 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -29.774 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: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -333.649857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.649857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.719611 (E_RNA) where: Base-Base interactions energy: -219.529 where: short stacking energy: -118.269 Base-Backbone interact. energy: -0.087 local terms energy: -114.103263 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -34.311 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: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -338.231610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.231610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.440160 (E_RNA) where: Base-Base interactions energy: -225.813 where: short stacking energy: -108.156 Base-Backbone interact. energy: -0.032 local terms energy: -112.595129 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -30.960 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -316.360102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.360102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.496920 (E_RNA) where: Base-Base interactions energy: -220.033 where: short stacking energy: -100.829 Base-Backbone interact. energy: -0.658 local terms energy: -95.806616 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -23.361 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -329.254644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.254644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.553847 (E_RNA) where: Base-Base interactions energy: -222.023 where: short stacking energy: -112.008 Base-Backbone interact. energy: -0.015 local terms energy: -107.516589 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -306.999369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.999369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.135750 (E_RNA) where: Base-Base interactions energy: -206.168 where: short stacking energy: -92.083 Base-Backbone interact. energy: -0.012 local terms energy: -100.956132 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -21.431 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -307.162431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.162431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.423075 (E_RNA) where: Base-Base interactions energy: -212.985 where: short stacking energy: -101.941 Base-Backbone interact. energy: -0.097 local terms energy: -94.340676 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -28.691 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: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -289.718517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.718517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.874506 (E_RNA) where: Base-Base interactions energy: -189.811 where: short stacking energy: -82.708 Base-Backbone interact. energy: -0.129 local terms energy: -99.934430 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -24.282 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -281.262811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.262811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.315573 (E_RNA) where: Base-Base interactions energy: -185.553 where: short stacking energy: -77.633 Base-Backbone interact. energy: -0.160 local terms energy: -95.602377 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -19.989 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: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -342.938886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.938886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.083995 (E_RNA) where: Base-Base interactions energy: -227.949 where: short stacking energy: -101.575 Base-Backbone interact. energy: -0.214 local terms energy: -114.920568 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -28.955 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -362.052794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.052794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.269225 (E_RNA) where: Base-Base interactions energy: -240.944 where: short stacking energy: -118.790 Base-Backbone interact. energy: 0.403 local terms energy: -121.728027 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -33.327 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -348.042830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.042830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.459871 (E_RNA) where: Base-Base interactions energy: -236.078 where: short stacking energy: -109.631 Base-Backbone interact. energy: -0.010 local terms energy: -112.371133 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -30.914 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: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -335.751056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.751056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.863216 (E_RNA) where: Base-Base interactions energy: -228.906 where: short stacking energy: -108.775 Base-Backbone interact. energy: -0.200 local terms energy: -106.756837 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -30.885 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: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -332.239297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.239297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.627041 (E_RNA) where: Base-Base interactions energy: -218.096 where: short stacking energy: -103.408 Base-Backbone interact. energy: -0.883 local terms energy: -113.648988 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -32.293 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: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -325.407626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.407626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.461382 (E_RNA) where: Base-Base interactions energy: -223.384 where: short stacking energy: -105.916 Base-Backbone interact. energy: -0.008 local terms energy: -102.070129 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -31.997 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: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -309.273055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.273055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.024209 (E_RNA) where: Base-Base interactions energy: -209.720 where: short stacking energy: -94.615 Base-Backbone interact. energy: -0.101 local terms energy: -100.202965 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -25.804 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -302.615963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.615963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.666667 (E_RNA) where: Base-Base interactions energy: -206.060 where: short stacking energy: -90.987 Base-Backbone interact. energy: -0.341 local terms energy: -96.266130 where: bonds (distance) C4'-P energy: -11.361 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -19.963 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: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -306.305402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.305402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.400418 (E_RNA) where: Base-Base interactions energy: -208.428 where: short stacking energy: -93.920 Base-Backbone interact. energy: -0.121 local terms energy: -97.852357 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -26.206 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: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -259.289553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.289553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.587731 (E_RNA) where: Base-Base interactions energy: -165.337 where: short stacking energy: -76.216 Base-Backbone interact. energy: -0.110 local terms energy: -94.141481 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -22.289 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: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -374.990829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.990829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.078277 (E_RNA) where: Base-Base interactions energy: -247.572 where: short stacking energy: -123.552 Base-Backbone interact. energy: -0.215 local terms energy: -127.290921 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -35.317 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: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -348.999876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.999876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.055490 (E_RNA) where: Base-Base interactions energy: -235.015 where: short stacking energy: -112.321 Base-Backbone interact. energy: -0.009 local terms energy: -114.031895 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -32.297 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: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -351.696580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.696580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.751286 (E_RNA) where: Base-Base interactions energy: -237.197 where: short stacking energy: -115.174 Base-Backbone interact. energy: -0.621 local terms energy: -113.934081 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -32.032 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -336.954788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.954788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.099117 (E_RNA) where: Base-Base interactions energy: -228.466 where: short stacking energy: -103.063 Base-Backbone interact. energy: -0.014 local terms energy: -108.619667 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -30.945 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: 197 Temperature: 1.100000 Total energy: -325.420143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.420143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.460134 (E_RNA) where: Base-Base interactions energy: -222.803 where: short stacking energy: -102.288 Base-Backbone interact. energy: -0.145 local terms energy: -102.512506 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -28.196 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -329.031150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.031150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.142514 (E_RNA) where: Base-Base interactions energy: -223.184 where: short stacking energy: -103.668 Base-Backbone interact. energy: -0.160 local terms energy: -105.798576 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -32.420 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -304.600698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.600698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.601061 (E_RNA) where: Base-Base interactions energy: -200.816 where: short stacking energy: -101.270 Base-Backbone interact. energy: -0.104 local terms energy: -103.681638 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -25.661 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: 197 Temperature: 1.250000 Total energy: -300.093336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.093336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.200556 (E_RNA) where: Base-Base interactions energy: -198.302 where: short stacking energy: -86.977 Base-Backbone interact. energy: -0.507 local terms energy: -101.390623 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -22.881 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: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -287.190009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.190009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.439488 (E_RNA) where: Base-Base interactions energy: -184.286 where: short stacking energy: -90.532 Base-Backbone interact. energy: -0.329 local terms energy: -102.824200 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -23.833 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: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -266.007285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.007285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.048863 (E_RNA) where: Base-Base interactions energy: -173.969 where: short stacking energy: -83.851 Base-Backbone interact. energy: -0.102 local terms energy: -91.977536 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -12.680 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -22.215 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: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -358.998529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.998529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.067405 (E_RNA) where: Base-Base interactions energy: -247.921 where: short stacking energy: -123.885 Base-Backbone interact. energy: 0.043 local terms energy: -111.188722 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -31.774 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: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -363.264826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.264826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.313811 (E_RNA) where: Base-Base interactions energy: -242.516 where: short stacking energy: -122.023 Base-Backbone interact. energy: -0.563 local terms energy: -120.234715 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -35.015 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: 198 Temperature: 1.000000 Total energy: -344.145256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.145256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.195582 (E_RNA) where: Base-Base interactions energy: -237.608 where: short stacking energy: -113.342 Base-Backbone interact. energy: -0.004 local terms energy: -106.583483 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -32.064 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: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -333.494037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.494037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.894497 (E_RNA) where: Base-Base interactions energy: -221.685 where: short stacking energy: -100.653 Base-Backbone interact. energy: -0.916 local terms energy: -111.293755 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -30.050 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -331.614034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.614034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.988460 (E_RNA) where: Base-Base interactions energy: -227.611 where: short stacking energy: -116.815 Base-Backbone interact. energy: -0.497 local terms energy: -103.879931 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -29.566 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: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -328.980544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.980544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.981007 (E_RNA) where: Base-Base interactions energy: -223.893 where: short stacking energy: -102.731 Base-Backbone interact. energy: -0.160 local terms energy: -104.927902 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -28.809 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: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -293.333280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.333280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.454137 (E_RNA) where: Base-Base interactions energy: -197.815 where: short stacking energy: -93.953 Base-Backbone interact. energy: -0.009 local terms energy: -95.629828 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -26.135 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: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -278.896966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.896966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.090063 (E_RNA) where: Base-Base interactions energy: -181.395 where: short stacking energy: -83.629 Base-Backbone interact. energy: -0.170 local terms energy: -97.525443 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -23.889 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: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -291.007095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.007095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.284387 (E_RNA) where: Base-Base interactions energy: -192.660 where: short stacking energy: -88.351 Base-Backbone interact. energy: -0.411 local terms energy: -98.213033 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -19.181 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: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -260.625515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.625515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.658705 (E_RNA) where: Base-Base interactions energy: -198.271 where: short stacking energy: -80.299 Base-Backbone interact. energy: -0.437 local terms energy: -61.950568 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -3.741 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -13.419 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: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -358.632818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.632818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.898694 (E_RNA) where: Base-Base interactions energy: -245.794 where: short stacking energy: -118.401 Base-Backbone interact. energy: -0.093 local terms energy: -113.011753 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -32.403 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -357.213335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.213335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.317626 (E_RNA) where: Base-Base interactions energy: -243.916 where: short stacking energy: -118.919 Base-Backbone interact. energy: -0.051 local terms energy: -113.350391 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -34.405 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -353.240483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.240483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.240483 (E_RNA) where: Base-Base interactions energy: -245.898 where: short stacking energy: -122.264 Base-Backbone interact. energy: -0.181 local terms energy: -107.161002 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -35.611 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: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -333.150792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.150792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.150792 (E_RNA) where: Base-Base interactions energy: -222.401 where: short stacking energy: -101.443 Base-Backbone interact. energy: -0.089 local terms energy: -110.660428 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -28.845 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: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -335.170058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.170058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.184040 (E_RNA) where: Base-Base interactions energy: -234.734 where: short stacking energy: -101.885 Base-Backbone interact. energy: -0.029 local terms energy: -100.421220 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -30.897 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: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -319.689969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.689969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.714487 (E_RNA) where: Base-Base interactions energy: -222.128 where: short stacking energy: -90.711 Base-Backbone interact. energy: -0.105 local terms energy: -97.481655 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -23.975 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: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -305.796501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.796501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.832732 (E_RNA) where: Base-Base interactions energy: -207.225 where: short stacking energy: -87.701 Base-Backbone interact. energy: -0.451 local terms energy: -98.157168 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -22.833 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: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -283.613585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.613585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.823162 (E_RNA) where: Base-Base interactions energy: -192.502 where: short stacking energy: -89.990 Base-Backbone interact. energy: -0.150 local terms energy: -91.170316 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -16.618 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: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -287.983065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.983065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.096431 (E_RNA) where: Base-Base interactions energy: -194.701 where: short stacking energy: -95.279 Base-Backbone interact. energy: -0.038 local terms energy: -93.357705 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -7.475 tors. eta vs tors. theta energy: -28.116 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: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -270.648929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.648929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.735359 (E_RNA) where: Base-Base interactions energy: -185.050 where: short stacking energy: -81.198 Base-Backbone interact. energy: -0.813 local terms energy: -84.872392 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -17.631 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -355.714585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.714585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.937410 (E_RNA) where: Base-Base interactions energy: -236.088 where: short stacking energy: -116.179 Base-Backbone interact. energy: 0.047 local terms energy: -119.896469 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -34.089 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -359.605178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.605178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.605178 (E_RNA) where: Base-Base interactions energy: -249.881 where: short stacking energy: -123.583 Base-Backbone interact. energy: -0.001 local terms energy: -109.722965 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -35.624 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: 3, replica: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -341.986263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.986263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.020617 (E_RNA) where: Base-Base interactions energy: -235.269 where: short stacking energy: -112.811 Base-Backbone interact. energy: 0.521 local terms energy: -107.272800 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -33.454 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -336.324425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.324425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.339491 (E_RNA) where: Base-Base interactions energy: -234.023 where: short stacking energy: -114.087 Base-Backbone interact. energy: -0.377 local terms energy: -101.938929 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -32.747 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: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -337.708994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.708994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.855276 (E_RNA) where: Base-Base interactions energy: -233.861 where: short stacking energy: -104.470 Base-Backbone interact. energy: -0.625 local terms energy: -103.368896 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -31.731 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -335.772596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.772596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.164854 (E_RNA) where: Base-Base interactions energy: -239.940 where: short stacking energy: -114.827 Base-Backbone interact. energy: -0.015 local terms energy: -96.209991 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -35.035 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -287.449821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.449821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.505366 (E_RNA) where: Base-Base interactions energy: -189.656 where: short stacking energy: -90.384 Base-Backbone interact. energy: -0.011 local terms energy: -97.838430 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -26.904 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: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -304.139904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.139904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.265724 (E_RNA) where: Base-Base interactions energy: -207.337 where: short stacking energy: -92.632 Base-Backbone interact. energy: -0.627 local terms energy: -96.300874 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -24.733 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: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -267.428004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.428004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.734213 (E_RNA) where: Base-Base interactions energy: -178.247 where: short stacking energy: -81.369 Base-Backbone interact. energy: -0.092 local terms energy: -89.395417 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -16.844 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -261.925960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.925960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.147943 (E_RNA) where: Base-Base interactions energy: -172.076 where: short stacking energy: -72.451 Base-Backbone interact. energy: -0.354 local terms energy: -89.718412 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -16.756 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: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -356.687563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.687563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.065559 (E_RNA) where: Base-Base interactions energy: -239.565 where: short stacking energy: -121.003 Base-Backbone interact. energy: -0.092 local terms energy: -117.407858 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -31.424 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -362.189319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.189319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.552277 (E_RNA) where: Base-Base interactions energy: -248.496 where: short stacking energy: -120.874 Base-Backbone interact. energy: -0.002 local terms energy: -114.053553 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -33.932 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -343.260769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.260769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.384392 (E_RNA) where: Base-Base interactions energy: -234.351 where: short stacking energy: -112.221 Base-Backbone interact. energy: 0.529 local terms energy: -109.562393 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -336.554242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.554242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.777212 (E_RNA) where: Base-Base interactions energy: -231.926 where: short stacking energy: -104.599 Base-Backbone interact. energy: -0.007 local terms energy: -104.843929 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -26.578 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -340.255733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.255733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.502137 (E_RNA) where: Base-Base interactions energy: -236.597 where: short stacking energy: -110.718 Base-Backbone interact. energy: -0.154 local terms energy: -103.750711 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -33.758 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: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -320.493879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.493879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.550673 (E_RNA) where: Base-Base interactions energy: -220.565 where: short stacking energy: -103.230 Base-Backbone interact. energy: -0.088 local terms energy: -99.897662 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -26.881 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: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -294.294880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.294880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.400950 (E_RNA) where: Base-Base interactions energy: -195.014 where: short stacking energy: -100.112 Base-Backbone interact. energy: -0.214 local terms energy: -99.173212 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -29.007 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: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -312.364639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.364639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.840688 (E_RNA) where: Base-Base interactions energy: -209.743 where: short stacking energy: -100.088 Base-Backbone interact. energy: -0.643 local terms energy: -102.454536 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -28.448 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -289.529147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.529147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.789369 (E_RNA) where: Base-Base interactions energy: -193.995 where: short stacking energy: -88.463 Base-Backbone interact. energy: -0.094 local terms energy: -95.700793 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -22.367 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -270.493709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.493709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.598696 (E_RNA) where: Base-Base interactions energy: -182.062 where: short stacking energy: -74.932 Base-Backbone interact. energy: -0.080 local terms energy: -88.457000 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -16.528 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: 202 Temperature: 0.900000 Total energy: -370.746823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.746823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.821319 (E_RNA) where: Base-Base interactions energy: -254.738 where: short stacking energy: -119.459 Base-Backbone interact. energy: -0.016 local terms energy: -116.066814 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -29.651 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -354.020695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.020695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.147972 (E_RNA) where: Base-Base interactions energy: -243.319 where: short stacking energy: -119.631 Base-Backbone interact. energy: -0.009 local terms energy: -110.820295 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -30.515 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: 202 Temperature: 1.000000 Total energy: -338.392255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.392255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.881446 (E_RNA) where: Base-Base interactions energy: -230.711 where: short stacking energy: -111.494 Base-Backbone interact. energy: -0.003 local terms energy: -108.168166 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -28.609 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -344.057169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.057169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.134141 (E_RNA) where: Base-Base interactions energy: -233.181 where: short stacking energy: -107.743 Base-Backbone interact. energy: -0.002 local terms energy: -110.950600 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -33.367 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: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -333.360740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.360740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.383357 (E_RNA) where: Base-Base interactions energy: -226.217 where: short stacking energy: -105.462 Base-Backbone interact. energy: -0.157 local terms energy: -107.009235 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -29.728 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: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -294.926160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.926160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.116711 (E_RNA) where: Base-Base interactions energy: -204.550 where: short stacking energy: -88.999 Base-Backbone interact. energy: -0.015 local terms energy: -90.551515 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -22.232 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -303.389972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.389972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.446521 (E_RNA) where: Base-Base interactions energy: -209.621 where: short stacking energy: -98.484 Base-Backbone interact. energy: 1.827 local terms energy: -95.652156 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -14.647 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -22.604 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: 202 Temperature: 1.250000 Total energy: -306.617338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.617338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.727622 (E_RNA) where: Base-Base interactions energy: -211.760 where: short stacking energy: -98.263 Base-Backbone interact. energy: -0.559 local terms energy: -94.409480 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -26.224 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: 202 Temperature: 1.300000 Total energy: -280.457334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.457334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.530232 (E_RNA) where: Base-Base interactions energy: -195.979 where: short stacking energy: -87.024 Base-Backbone interact. energy: -0.717 local terms energy: -83.834370 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -14.069 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -21.845 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: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -275.227060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.227060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.292186 (E_RNA) where: Base-Base interactions energy: -187.413 where: short stacking energy: -80.704 Base-Backbone interact. energy: -0.026 local terms energy: -87.853856 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -6.521 tors. eta vs tors. theta energy: -24.297 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: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -365.694813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.694813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.886177 (E_RNA) where: Base-Base interactions energy: -250.754 where: short stacking energy: -116.890 Base-Backbone interact. energy: -0.020 local terms energy: -115.112238 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -33.625 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: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -348.676034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.676034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.846011 (E_RNA) where: Base-Base interactions energy: -237.795 where: short stacking energy: -108.960 Base-Backbone interact. energy: -0.036 local terms energy: -111.014270 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -28.488 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: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -349.648104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.648104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.672660 (E_RNA) where: Base-Base interactions energy: -233.157 where: short stacking energy: -113.120 Base-Backbone interact. energy: -0.338 local terms energy: -116.178592 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -32.960 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: 203 Temperature: 1.050000 Total energy: -346.611061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.611061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.739555 (E_RNA) where: Base-Base interactions energy: -240.646 where: short stacking energy: -103.757 Base-Backbone interact. energy: -0.424 local terms energy: -105.668977 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -28.216 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: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -321.861418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.861418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.112605 (E_RNA) where: Base-Base interactions energy: -213.732 where: short stacking energy: -92.373 Base-Backbone interact. energy: 0.212 local terms energy: -108.592607 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -28.292 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -298.493731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.493731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.581231 (E_RNA) where: Base-Base interactions energy: -212.569 where: short stacking energy: -89.804 Base-Backbone interact. energy: -0.250 local terms energy: -85.762165 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -7.568 tors. eta vs tors. theta energy: -18.271 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -283.779455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.779455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.999340 (E_RNA) where: Base-Base interactions energy: -186.530 where: short stacking energy: -93.576 Base-Backbone interact. energy: -0.442 local terms energy: -97.026820 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -24.560 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: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -288.837161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.837161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.231060 (E_RNA) where: Base-Base interactions energy: -193.080 where: short stacking energy: -88.316 Base-Backbone interact. energy: -0.152 local terms energy: -95.998302 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -286.612899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.612899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.656665 (E_RNA) where: Base-Base interactions energy: -201.137 where: short stacking energy: -87.908 Base-Backbone interact. energy: -0.001 local terms energy: -85.518816 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -22.130 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: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -265.814742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.814742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.144755 (E_RNA) where: Base-Base interactions energy: -179.235 where: short stacking energy: -94.082 Base-Backbone interact. energy: -0.035 local terms energy: -86.874747 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -22.740 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: 204 Temperature: 0.900000 Total energy: -361.591458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.591458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.676218 (E_RNA) where: Base-Base interactions energy: -242.638 where: short stacking energy: -117.864 Base-Backbone interact. energy: -0.278 local terms energy: -118.760005 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -32.712 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: 204 Temperature: 0.950000 Total energy: -347.224979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.224979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.241683 (E_RNA) where: Base-Base interactions energy: -233.028 where: short stacking energy: -110.499 Base-Backbone interact. energy: -0.012 local terms energy: -114.201735 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -340.142537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.142537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.334726 (E_RNA) where: Base-Base interactions energy: -230.089 where: short stacking energy: -109.378 Base-Backbone interact. energy: -0.043 local terms energy: -110.202510 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -31.938 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -330.451432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.451432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.521852 (E_RNA) where: Base-Base interactions energy: -226.013 where: short stacking energy: -109.376 Base-Backbone interact. energy: -0.101 local terms energy: -104.408294 where: bonds (distance) C4'-P energy: -12.096 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -31.762 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -329.799380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.799380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.923987 (E_RNA) where: Base-Base interactions energy: -217.359 where: short stacking energy: -104.370 Base-Backbone interact. energy: -0.003 local terms energy: -112.561739 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -29.553 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: 204 Temperature: 1.150000 Total energy: -278.920321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.920321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.959393 (E_RNA) where: Base-Base interactions energy: -189.349 where: short stacking energy: -88.229 Base-Backbone interact. energy: -0.160 local terms energy: -89.450090 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -22.022 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: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -298.786584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.786584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.924393 (E_RNA) where: Base-Base interactions energy: -192.263 where: short stacking energy: -88.199 Base-Backbone interact. energy: -0.054 local terms energy: -106.607435 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -24.715 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: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -303.564848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.564848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.743462 (E_RNA) where: Base-Base interactions energy: -205.256 where: short stacking energy: -94.243 Base-Backbone interact. energy: 0.587 local terms energy: -99.074593 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -25.696 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: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -290.085894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.085894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.230145 (E_RNA) where: Base-Base interactions energy: -194.305 where: short stacking energy: -93.560 Base-Backbone interact. energy: -0.080 local terms energy: -95.844693 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -26.924 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: 204 Temperature: 1.350000 Total energy: -264.107847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.107847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.466056 (E_RNA) where: Base-Base interactions energy: -172.633 where: short stacking energy: -83.683 Base-Backbone interact. energy: -0.523 local terms energy: -91.310378 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -13.331 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -20.563 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -361.637118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.637118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.863503 (E_RNA) where: Base-Base interactions energy: -245.371 where: short stacking energy: -119.353 Base-Backbone interact. energy: -0.051 local terms energy: -116.441650 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -33.950 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -359.750448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.750448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.922966 (E_RNA) where: Base-Base interactions energy: -246.138 where: short stacking energy: -120.245 Base-Backbone interact. energy: -0.003 local terms energy: -113.782599 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -32.568 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: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -345.607636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.607636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.646928 (E_RNA) where: Base-Base interactions energy: -233.241 where: short stacking energy: -110.758 Base-Backbone interact. energy: -0.047 local terms energy: -112.359210 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -30.430 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: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -344.343582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.343582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.343582 (E_RNA) where: Base-Base interactions energy: -231.254 where: short stacking energy: -110.135 Base-Backbone interact. energy: -0.071 local terms energy: -113.018298 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -34.075 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: 205 Temperature: 1.100000 Total energy: -318.393209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.393209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.608170 (E_RNA) where: Base-Base interactions energy: -228.235 where: short stacking energy: -98.546 Base-Backbone interact. energy: -0.469 local terms energy: -89.904060 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -11.523 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -321.474667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.474667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.516408 (E_RNA) where: Base-Base interactions energy: -222.294 where: short stacking energy: -109.059 Base-Backbone interact. energy: -0.526 local terms energy: -98.696535 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -20.908 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -314.975896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.975896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.129631 (E_RNA) where: Base-Base interactions energy: -210.722 where: short stacking energy: -95.298 Base-Backbone interact. energy: -0.064 local terms energy: -104.344096 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -32.057 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -297.201948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.201948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.296768 (E_RNA) where: Base-Base interactions energy: -213.332 where: short stacking energy: -90.926 Base-Backbone interact. energy: -0.603 local terms energy: -83.362134 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -6.519 tors. eta vs tors. theta energy: -22.163 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: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -289.742819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.742819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.994907 (E_RNA) where: Base-Base interactions energy: -206.484 where: short stacking energy: -82.435 Base-Backbone interact. energy: 0.083 local terms energy: -83.593768 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -19.031 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -255.956272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.956272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.115897 (E_RNA) where: Base-Base interactions energy: -174.919 where: short stacking energy: -74.232 Base-Backbone interact. energy: -0.217 local terms energy: -80.980427 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -13.270 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -14.456 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: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -367.770490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.770490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.827008 (E_RNA) where: Base-Base interactions energy: -243.302 where: short stacking energy: -123.402 Base-Backbone interact. energy: -0.291 local terms energy: -124.233394 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -36.595 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: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -356.654282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.654282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.738712 (E_RNA) where: Base-Base interactions energy: -243.562 where: short stacking energy: -120.510 Base-Backbone interact. energy: -0.346 local terms energy: -112.830800 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -33.534 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: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -340.510640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.510640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.922047 (E_RNA) where: Base-Base interactions energy: -224.774 where: short stacking energy: -105.031 Base-Backbone interact. energy: -0.017 local terms energy: -116.131416 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -29.196 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -338.549549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.549549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.738789 (E_RNA) where: Base-Base interactions energy: -221.410 where: short stacking energy: -108.529 Base-Backbone interact. energy: -0.002 local terms energy: -117.327282 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -32.358 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: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -315.581872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.581872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.916203 (E_RNA) where: Base-Base interactions energy: -212.143 where: short stacking energy: -103.263 Base-Backbone interact. energy: -0.175 local terms energy: -103.598015 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -310.034919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.034919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.430867 (E_RNA) where: Base-Base interactions energy: -214.147 where: short stacking energy: -94.297 Base-Backbone interact. energy: -0.211 local terms energy: -96.072891 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -27.109 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -270.642118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.642118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.870918 (E_RNA) where: Base-Base interactions energy: -188.854 where: short stacking energy: -85.877 Base-Backbone interact. energy: -0.456 local terms energy: -81.560948 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -16.568 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -284.694980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.694980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.870406 (E_RNA) where: Base-Base interactions energy: -197.937 where: short stacking energy: -87.228 Base-Backbone interact. energy: -0.252 local terms energy: -86.680746 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -23.748 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -261.578258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.578258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.647796 (E_RNA) where: Base-Base interactions energy: -181.158 where: short stacking energy: -75.534 Base-Backbone interact. energy: -0.351 local terms energy: -80.138935 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -17.224 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: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -279.533303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.533303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.950841 (E_RNA) where: Base-Base interactions energy: -189.005 where: short stacking energy: -79.956 Base-Backbone interact. energy: -0.034 local terms energy: -90.912157 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -4.949 tors. eta vs tors. theta energy: -20.176 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: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -358.271301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.271301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.536335 (E_RNA) where: Base-Base interactions energy: -249.550 where: short stacking energy: -121.638 Base-Backbone interact. energy: -0.005 local terms energy: -108.980787 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -28.940 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -348.199723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.199723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.380178 (E_RNA) where: Base-Base interactions energy: -232.769 where: short stacking energy: -108.751 Base-Backbone interact. energy: -0.004 local terms energy: -115.607780 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -31.364 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -357.307694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.307694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.504195 (E_RNA) where: Base-Base interactions energy: -238.278 where: short stacking energy: -118.918 Base-Backbone interact. energy: -0.005 local terms energy: -119.221417 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -34.598 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -325.346244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.346244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.369839 (E_RNA) where: Base-Base interactions energy: -223.259 where: short stacking energy: -97.977 Base-Backbone interact. energy: 1.327 local terms energy: -103.438153 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -27.555 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: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -323.943480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.943480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.150199 (E_RNA) where: Base-Base interactions energy: -221.517 where: short stacking energy: -101.700 Base-Backbone interact. energy: -0.046 local terms energy: -102.586477 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -26.523 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -311.698464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.698464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.903104 (E_RNA) where: Base-Base interactions energy: -214.948 where: short stacking energy: -93.380 Base-Backbone interact. energy: -0.223 local terms energy: -96.731905 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -22.384 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: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -289.965701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.965701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.182634 (E_RNA) where: Base-Base interactions energy: -196.898 where: short stacking energy: -69.939 Base-Backbone interact. energy: -0.365 local terms energy: -92.919531 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -12.492 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -20.734 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: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -280.811780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.811780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.811780 (E_RNA) where: Base-Base interactions energy: -195.621 where: short stacking energy: -92.318 Base-Backbone interact. energy: -0.232 local terms energy: -84.958586 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -23.325 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: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -269.795859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.795859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.940275 (E_RNA) where: Base-Base interactions energy: -175.799 where: short stacking energy: -79.810 Base-Backbone interact. energy: -0.199 local terms energy: -93.941835 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -19.815 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: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -275.907021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.907021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.149912 (E_RNA) where: Base-Base interactions energy: -191.267 where: short stacking energy: -94.662 Base-Backbone interact. energy: -0.021 local terms energy: -84.861311 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -21.807 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: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -370.041676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.041676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.060074 (E_RNA) where: Base-Base interactions energy: -246.158 where: short stacking energy: -119.158 Base-Backbone interact. energy: -0.002 local terms energy: -123.900208 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -33.784 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: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -361.957041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.957041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.155485 (E_RNA) where: Base-Base interactions energy: -240.908 where: short stacking energy: -111.315 Base-Backbone interact. energy: -0.023 local terms energy: -121.224752 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -30.869 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: 208 Temperature: 1.000000 Total energy: -350.078555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.078555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.140388 (E_RNA) where: Base-Base interactions energy: -244.925 where: short stacking energy: -110.348 Base-Backbone interact. energy: -0.247 local terms energy: -104.968902 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -30.137 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -324.825882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.825882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.955237 (E_RNA) where: Base-Base interactions energy: -211.990 where: short stacking energy: -102.029 Base-Backbone interact. energy: -0.238 local terms energy: -112.726716 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -33.541 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -319.675186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.675186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.685209 (E_RNA) where: Base-Base interactions energy: -211.378 where: short stacking energy: -96.052 Base-Backbone interact. energy: 0.011 local terms energy: -108.317479 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -29.777 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: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -331.919228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.919228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.994133 (E_RNA) where: Base-Base interactions energy: -225.369 where: short stacking energy: -99.123 Base-Backbone interact. energy: -0.041 local terms energy: -106.583820 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -30.245 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: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -319.304886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.304886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.628394 (E_RNA) where: Base-Base interactions energy: -222.274 where: short stacking energy: -107.084 Base-Backbone interact. energy: -0.004 local terms energy: -97.350599 where: bonds (distance) C4'-P energy: -11.606 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -29.838 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -282.034252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.034252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.162265 (E_RNA) where: Base-Base interactions energy: -184.119 where: short stacking energy: -82.135 Base-Backbone interact. energy: -0.869 local terms energy: -97.174435 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -20.961 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: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -269.205898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.205898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.603829 (E_RNA) where: Base-Base interactions energy: -179.446 where: short stacking energy: -83.192 Base-Backbone interact. energy: 0.092 local terms energy: -90.249709 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -18.541 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -266.134363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.134363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.203311 (E_RNA) where: Base-Base interactions energy: -174.098 where: short stacking energy: -78.385 Base-Backbone interact. energy: -0.206 local terms energy: -91.899063 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -17.627 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: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -360.139179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.139179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.377718 (E_RNA) where: Base-Base interactions energy: -242.091 where: short stacking energy: -99.142 Base-Backbone interact. energy: 0.555 local terms energy: -118.841602 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -26.185 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -347.914040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.914040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.965561 (E_RNA) where: Base-Base interactions energy: -239.620 where: short stacking energy: -115.945 Base-Backbone interact. energy: -0.124 local terms energy: -108.220970 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -29.470 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: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -347.954894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.954894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.022432 (E_RNA) where: Base-Base interactions energy: -241.055 where: short stacking energy: -115.741 Base-Backbone interact. energy: -0.079 local terms energy: -106.888389 where: bonds (distance) C4'-P energy: -11.647 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -32.959 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: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -346.587602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.587602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.870458 (E_RNA) where: Base-Base interactions energy: -226.565 where: short stacking energy: -103.946 Base-Backbone interact. energy: -0.074 local terms energy: -120.231115 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -31.952 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -343.395857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.395857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.416536 (E_RNA) where: Base-Base interactions energy: -235.152 where: short stacking energy: -112.542 Base-Backbone interact. energy: -0.023 local terms energy: -108.241771 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -33.883 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: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -321.660554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.660554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.152862 (E_RNA) where: Base-Base interactions energy: -223.920 where: short stacking energy: -94.561 Base-Backbone interact. energy: -0.060 local terms energy: -98.172197 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -26.190 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -289.155449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.155449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.295841 (E_RNA) where: Base-Base interactions energy: -200.084 where: short stacking energy: -94.452 Base-Backbone interact. energy: 0.120 local terms energy: -89.332060 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -22.974 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -277.511077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.511077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.511077 (E_RNA) where: Base-Base interactions energy: -179.979 where: short stacking energy: -81.616 Base-Backbone interact. energy: -0.090 local terms energy: -97.441377 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -24.896 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: 209 Temperature: 1.300000 Total energy: -297.902873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.902873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.011297 (E_RNA) where: Base-Base interactions energy: -194.519 where: short stacking energy: -83.156 Base-Backbone interact. energy: -0.169 local terms energy: -103.323569 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -26.158 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: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -260.481512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.481512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.520702 (E_RNA) where: Base-Base interactions energy: -167.959 where: short stacking energy: -75.782 Base-Backbone interact. energy: -0.117 local terms energy: -92.444586 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -12.545 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -24.159 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: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -360.453169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.453169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.459624 (E_RNA) where: Base-Base interactions energy: -242.915 where: short stacking energy: -111.712 Base-Backbone interact. energy: -0.949 local terms energy: -116.594849 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -30.604 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: 210 Temperature: 0.950000 Total energy: -344.622131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.622131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.699351 (E_RNA) where: Base-Base interactions energy: -225.493 where: short stacking energy: -102.910 Base-Backbone interact. energy: -0.002 local terms energy: -119.204300 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -29.997 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -348.191288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.191288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.375791 (E_RNA) where: Base-Base interactions energy: -234.085 where: short stacking energy: -118.670 Base-Backbone interact. energy: 1.577 local terms energy: -115.867156 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -32.954 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: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -339.185701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.185701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.670117 (E_RNA) where: Base-Base interactions energy: -221.394 where: short stacking energy: -102.725 Base-Backbone interact. energy: -0.163 local terms energy: -118.113117 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -32.645 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: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -325.960102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.960102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.072793 (E_RNA) where: Base-Base interactions energy: -215.622 where: short stacking energy: -107.711 Base-Backbone interact. energy: -0.014 local terms energy: -110.436922 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -28.833 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -319.686381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.686381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.795787 (E_RNA) where: Base-Base interactions energy: -220.416 where: short stacking energy: -102.834 Base-Backbone interact. energy: -0.101 local terms energy: -99.279192 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -30.290 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: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -288.673914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.673914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.884489 (E_RNA) where: Base-Base interactions energy: -199.559 where: short stacking energy: -95.930 Base-Backbone interact. energy: -0.119 local terms energy: -89.206697 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -25.648 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -283.028055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.028055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.105562 (E_RNA) where: Base-Base interactions energy: -193.204 where: short stacking energy: -86.608 Base-Backbone interact. energy: 1.258 local terms energy: -91.159983 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -22.774 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -283.816053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.816053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.865475 (E_RNA) where: Base-Base interactions energy: -189.891 where: short stacking energy: -82.371 Base-Backbone interact. energy: -0.109 local terms energy: -93.865374 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -21.485 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: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -291.664107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.664107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.946754 (E_RNA) where: Base-Base interactions energy: -197.997 where: short stacking energy: -84.145 Base-Backbone interact. energy: -0.263 local terms energy: -93.686516 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -25.505 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: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -375.583305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.583305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.850801 (E_RNA) where: Base-Base interactions energy: -256.595 where: short stacking energy: -121.221 Base-Backbone interact. energy: -0.013 local terms energy: -119.242785 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -34.445 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -357.258223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.258223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.279094 (E_RNA) where: Base-Base interactions energy: -238.262 where: short stacking energy: -116.660 Base-Backbone interact. energy: -0.027 local terms energy: -118.990627 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -35.178 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: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -337.064216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.064216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.418565 (E_RNA) where: Base-Base interactions energy: -228.655 where: short stacking energy: -99.832 Base-Backbone interact. energy: -0.151 local terms energy: -108.612419 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -27.076 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -341.546634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.546634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.609515 (E_RNA) where: Base-Base interactions energy: -231.151 where: short stacking energy: -109.545 Base-Backbone interact. energy: -0.444 local terms energy: -110.015354 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -31.123 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -339.367360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.367360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.896710 (E_RNA) where: Base-Base interactions energy: -227.460 where: short stacking energy: -108.861 Base-Backbone interact. energy: -0.039 local terms energy: -112.398161 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -30.328 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: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -330.129098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.129098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.417275 (E_RNA) where: Base-Base interactions energy: -239.663 where: short stacking energy: -122.003 Base-Backbone interact. energy: -0.000 local terms energy: -90.754099 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -11.655 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -30.580 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -322.309738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.309738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.875629 (E_RNA) where: Base-Base interactions energy: -224.803 where: short stacking energy: -112.091 Base-Backbone interact. energy: -0.013 local terms energy: -98.058761 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -30.788 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: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -310.921539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.921539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.098469 (E_RNA) where: Base-Base interactions energy: -209.039 where: short stacking energy: -99.954 Base-Backbone interact. energy: -0.136 local terms energy: -101.923718 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -27.831 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -270.947576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.947576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.008340 (E_RNA) where: Base-Base interactions energy: -187.749 where: short stacking energy: -93.244 Base-Backbone interact. energy: -0.285 local terms energy: -82.974179 where: bonds (distance) C4'-P energy: -11.498 bonds (distance) P-C4' energy: -9.738 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -26.086 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: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -252.257904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.257904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.383157 (E_RNA) where: Base-Base interactions energy: -165.221 where: short stacking energy: -66.533 Base-Backbone interact. energy: -0.588 local terms energy: -86.574009 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -12.612 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: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -363.070790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.070790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.244319 (E_RNA) where: Base-Base interactions energy: -241.604 where: short stacking energy: -123.472 Base-Backbone interact. energy: -0.006 local terms energy: -121.634279 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -33.721 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -346.349451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.349451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.400215 (E_RNA) where: Base-Base interactions energy: -239.995 where: short stacking energy: -110.987 Base-Backbone interact. energy: -0.409 local terms energy: -105.996386 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -31.131 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: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -340.588132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.588132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.686742 (E_RNA) where: Base-Base interactions energy: -237.387 where: short stacking energy: -113.693 Base-Backbone interact. energy: -0.132 local terms energy: -103.167664 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -30.219 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -332.918715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.918715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.934676 (E_RNA) where: Base-Base interactions energy: -226.685 where: short stacking energy: -99.486 Base-Backbone interact. energy: -0.077 local terms energy: -106.172887 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -27.034 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: 212 Temperature: 1.100000 Total energy: -340.073835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.073835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.126863 (E_RNA) where: Base-Base interactions energy: -232.278 where: short stacking energy: -110.953 Base-Backbone interact. energy: -0.007 local terms energy: -107.842591 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -34.563 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: 212 Temperature: 1.150000 Total energy: -295.690031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.690031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.786075 (E_RNA) where: Base-Base interactions energy: -192.287 where: short stacking energy: -91.746 Base-Backbone interact. energy: -0.012 local terms energy: -103.486922 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -22.802 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -277.662069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.662069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.899543 (E_RNA) where: Base-Base interactions energy: -182.127 where: short stacking energy: -79.599 Base-Backbone interact. energy: 0.263 local terms energy: -96.035580 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -20.573 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -282.536060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.536060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.838488 (E_RNA) where: Base-Base interactions energy: -179.798 where: short stacking energy: -80.841 Base-Backbone interact. energy: -0.131 local terms energy: -102.909739 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -25.447 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -281.125110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.125110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.185494 (E_RNA) where: Base-Base interactions energy: -194.351 where: short stacking energy: -88.361 Base-Backbone interact. energy: -0.040 local terms energy: -86.794514 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -20.734 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: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -267.461950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.461950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.590678 (E_RNA) where: Base-Base interactions energy: -179.380 where: short stacking energy: -86.812 Base-Backbone interact. energy: -0.389 local terms energy: -87.821134 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -5.777 tors. eta vs tors. theta energy: -21.828 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -362.933390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.933390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.119061 (E_RNA) where: Base-Base interactions energy: -252.293 where: short stacking energy: -118.668 Base-Backbone interact. energy: -0.014 local terms energy: -110.812631 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -31.552 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: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -350.803357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.803357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.820232 (E_RNA) where: Base-Base interactions energy: -233.727 where: short stacking energy: -108.855 Base-Backbone interact. energy: -0.023 local terms energy: -117.070590 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -30.625 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -357.953072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.953072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.205145 (E_RNA) where: Base-Base interactions energy: -246.667 where: short stacking energy: -112.888 Base-Backbone interact. energy: -0.020 local terms energy: -111.518211 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -33.350 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: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -346.863783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.863783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.886022 (E_RNA) where: Base-Base interactions energy: -236.405 where: short stacking energy: -120.203 Base-Backbone interact. energy: -0.013 local terms energy: -110.467927 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -34.707 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -334.503602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.503602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.565139 (E_RNA) where: Base-Base interactions energy: -227.287 where: short stacking energy: -113.743 Base-Backbone interact. energy: -0.012 local terms energy: -107.266119 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -32.464 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: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -324.101229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.101229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.197282 (E_RNA) where: Base-Base interactions energy: -220.117 where: short stacking energy: -100.942 Base-Backbone interact. energy: -0.125 local terms energy: -103.954546 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -27.382 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: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -296.619863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.619863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.740442 (E_RNA) where: Base-Base interactions energy: -193.944 where: short stacking energy: -102.913 Base-Backbone interact. energy: -0.016 local terms energy: -102.780058 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -29.151 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: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -306.598868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.598868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.637309 (E_RNA) where: Base-Base interactions energy: -214.746 where: short stacking energy: -93.335 Base-Backbone interact. energy: -0.133 local terms energy: -91.758464 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -22.294 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: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -275.660242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.660242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.795372 (E_RNA) where: Base-Base interactions energy: -182.176 where: short stacking energy: -86.936 Base-Backbone interact. energy: 3.570 local terms energy: -97.189603 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -22.942 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -286.497930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.497930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.566973 (E_RNA) where: Base-Base interactions energy: -192.847 where: short stacking energy: -86.385 Base-Backbone interact. energy: -0.274 local terms energy: -93.445888 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -19.986 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: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -351.852962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.852962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.018731 (E_RNA) where: Base-Base interactions energy: -240.875 where: short stacking energy: -118.607 Base-Backbone interact. energy: -0.140 local terms energy: -111.003601 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -30.257 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: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -353.180308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.180308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.193547 (E_RNA) where: Base-Base interactions energy: -239.760 where: short stacking energy: -118.315 Base-Backbone interact. energy: -0.004 local terms energy: -113.429444 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -33.874 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: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -352.519345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.519345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.779951 (E_RNA) where: Base-Base interactions energy: -239.015 where: short stacking energy: -113.590 Base-Backbone interact. energy: -0.168 local terms energy: -113.596942 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -28.232 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: 214 Temperature: 1.050000 Total energy: -346.619714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.619714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.743514 (E_RNA) where: Base-Base interactions energy: -229.880 where: short stacking energy: -112.487 Base-Backbone interact. energy: -0.015 local terms energy: -116.848279 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -31.133 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: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -335.964987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.964987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.231935 (E_RNA) where: Base-Base interactions energy: -220.617 where: short stacking energy: -105.746 Base-Backbone interact. energy: -0.122 local terms energy: -115.493628 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -32.307 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -334.351588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.351588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.388491 (E_RNA) where: Base-Base interactions energy: -228.683 where: short stacking energy: -110.566 Base-Backbone interact. energy: -1.191 local terms energy: -104.513871 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -26.400 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: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -314.331152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.331152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.343777 (E_RNA) where: Base-Base interactions energy: -212.080 where: short stacking energy: -92.542 Base-Backbone interact. energy: -0.442 local terms energy: -101.821012 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -25.483 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: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -281.279583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.279583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.693401 (E_RNA) where: Base-Base interactions energy: -187.207 where: short stacking energy: -87.531 Base-Backbone interact. energy: 0.257 local terms energy: -94.743384 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -21.833 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: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -279.426553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.426553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.486292 (E_RNA) where: Base-Base interactions energy: -181.615 where: short stacking energy: -91.293 Base-Backbone interact. energy: -0.205 local terms energy: -97.666218 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -24.497 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: 214 Temperature: 1.350000 Total energy: -291.961251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.961251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.121320 (E_RNA) where: Base-Base interactions energy: -201.409 where: short stacking energy: -95.978 Base-Backbone interact. energy: -0.636 local terms energy: -90.076828 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -22.105 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: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -370.515891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.515891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.814730 (E_RNA) where: Base-Base interactions energy: -250.978 where: short stacking energy: -122.420 Base-Backbone interact. energy: -0.002 local terms energy: -119.835589 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -35.570 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: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -356.393124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.393124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.419262 (E_RNA) where: Base-Base interactions energy: -239.351 where: short stacking energy: -114.632 Base-Backbone interact. energy: -0.064 local terms energy: -117.004470 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -35.053 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: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -353.326591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.326591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.415425 (E_RNA) where: Base-Base interactions energy: -242.781 where: short stacking energy: -110.924 Base-Backbone interact. energy: -1.071 local terms energy: -109.563423 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -31.480 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -342.255702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.255702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.258980 (E_RNA) where: Base-Base interactions energy: -237.888 where: short stacking energy: -110.345 Base-Backbone interact. energy: -0.130 local terms energy: -104.241450 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -28.878 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: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -330.760259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.760259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.094862 (E_RNA) where: Base-Base interactions energy: -223.004 where: short stacking energy: -110.980 Base-Backbone interact. energy: -0.064 local terms energy: -108.026602 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -28.657 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: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -325.768719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.768719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.942449 (E_RNA) where: Base-Base interactions energy: -227.241 where: short stacking energy: -106.094 Base-Backbone interact. energy: -0.315 local terms energy: -98.386397 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -28.821 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -315.120676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.120676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.176574 (E_RNA) where: Base-Base interactions energy: -204.041 where: short stacking energy: -95.705 Base-Backbone interact. energy: -0.020 local terms energy: -111.116183 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -29.495 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: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -314.209033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.209033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.480756 (E_RNA) where: Base-Base interactions energy: -211.746 where: short stacking energy: -96.631 Base-Backbone interact. energy: -0.140 local terms energy: -102.594201 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -28.099 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -264.319142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.319142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.407644 (E_RNA) where: Base-Base interactions energy: -181.377 where: short stacking energy: -84.193 Base-Backbone interact. energy: -0.132 local terms energy: -82.898505 where: bonds (distance) C4'-P energy: -7.767 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -21.917 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: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -297.880155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.880155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.168796 (E_RNA) where: Base-Base interactions energy: -193.603 where: short stacking energy: -101.048 Base-Backbone interact. energy: -0.012 local terms energy: -104.553572 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -30.743 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: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -357.985967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.985967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.100113 (E_RNA) where: Base-Base interactions energy: -242.383 where: short stacking energy: -117.369 Base-Backbone interact. energy: -0.909 local terms energy: -114.807659 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -30.834 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -356.196522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.196522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.299772 (E_RNA) where: Base-Base interactions energy: -241.939 where: short stacking energy: -118.304 Base-Backbone interact. energy: -0.282 local terms energy: -114.078888 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -34.016 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: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -351.518455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.518455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.532753 (E_RNA) where: Base-Base interactions energy: -229.441 where: short stacking energy: -120.911 Base-Backbone interact. energy: -0.043 local terms energy: -122.049016 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -35.310 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: 216 Temperature: 1.050000 Total energy: -353.553085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.553085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.658764 (E_RNA) where: Base-Base interactions energy: -242.176 where: short stacking energy: -105.696 Base-Backbone interact. energy: -0.408 local terms energy: -111.074837 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -29.260 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: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -332.551130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.551130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.045926 (E_RNA) where: Base-Base interactions energy: -232.099 where: short stacking energy: -113.081 Base-Backbone interact. energy: -0.073 local terms energy: -100.874411 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -31.828 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -329.439072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.439072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.461100 (E_RNA) where: Base-Base interactions energy: -227.432 where: short stacking energy: -104.046 Base-Backbone interact. energy: -0.361 local terms energy: -101.668209 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -28.850 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: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -314.123714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.123714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.501860 (E_RNA) where: Base-Base interactions energy: -218.579 where: short stacking energy: -101.225 Base-Backbone interact. energy: -0.085 local terms energy: -95.838388 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -30.062 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -302.430036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.430036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.604207 (E_RNA) where: Base-Base interactions energy: -213.528 where: short stacking energy: -100.454 Base-Backbone interact. energy: -0.014 local terms energy: -89.062437 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -28.181 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -290.883882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.883882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.967678 (E_RNA) where: Base-Base interactions energy: -195.322 where: short stacking energy: -80.280 Base-Backbone interact. energy: -0.529 local terms energy: -95.116344 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -23.390 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: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -276.149070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.149070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.437536 (E_RNA) where: Base-Base interactions energy: -190.345 where: short stacking energy: -90.423 Base-Backbone interact. energy: -0.304 local terms energy: -85.788550 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -21.185 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: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -361.289548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.289548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.331388 (E_RNA) where: Base-Base interactions energy: -241.238 where: short stacking energy: -114.103 Base-Backbone interact. energy: -0.061 local terms energy: -120.033109 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -33.038 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: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -352.396442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.396442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.419053 (E_RNA) where: Base-Base interactions energy: -237.528 where: short stacking energy: -113.047 Base-Backbone interact. energy: -0.001 local terms energy: -114.890070 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -34.782 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: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -351.156366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.156366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.168811 (E_RNA) where: Base-Base interactions energy: -239.149 where: short stacking energy: -119.651 Base-Backbone interact. energy: -0.000 local terms energy: -112.019159 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -32.515 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -336.341770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.341770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.804193 (E_RNA) where: Base-Base interactions energy: -230.828 where: short stacking energy: -112.655 Base-Backbone interact. energy: -0.015 local terms energy: -105.960971 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -31.227 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: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -331.980886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.980886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.072452 (E_RNA) where: Base-Base interactions energy: -228.088 where: short stacking energy: -113.308 Base-Backbone interact. energy: -0.008 local terms energy: -103.975809 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -30.716 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -339.568021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.568021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.594266 (E_RNA) where: Base-Base interactions energy: -226.762 where: short stacking energy: -109.438 Base-Backbone interact. energy: -0.645 local terms energy: -112.186513 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -31.457 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: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -317.869986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.869986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.555268 (E_RNA) where: Base-Base interactions energy: -216.158 where: short stacking energy: -96.402 Base-Backbone interact. energy: -0.038 local terms energy: -102.359270 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -29.335 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: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -282.690740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.690740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.712022 (E_RNA) where: Base-Base interactions energy: -191.397 where: short stacking energy: -82.820 Base-Backbone interact. energy: -0.103 local terms energy: -91.211893 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -24.435 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: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -277.296953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.296953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.613110 (E_RNA) where: Base-Base interactions energy: -189.740 where: short stacking energy: -82.214 Base-Backbone interact. energy: -0.212 local terms energy: -87.661088 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -22.468 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: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -251.220230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.220230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.497635 (E_RNA) where: Base-Base interactions energy: -172.831 where: short stacking energy: -77.441 Base-Backbone interact. energy: -0.328 local terms energy: -78.339049 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -1.857 tors. eta vs tors. theta energy: -23.036 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -361.094084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.094084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.375310 (E_RNA) where: Base-Base interactions energy: -244.130 where: short stacking energy: -122.305 Base-Backbone interact. energy: -0.191 local terms energy: -117.054301 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -33.003 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -358.195732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.195732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.517037 (E_RNA) where: Base-Base interactions energy: -248.061 where: short stacking energy: -117.450 Base-Backbone interact. energy: -0.007 local terms energy: -110.449344 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -33.166 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: 218 Temperature: 1.000000 Total energy: -342.740731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.740731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.235555 (E_RNA) where: Base-Base interactions energy: -235.541 where: short stacking energy: -114.063 Base-Backbone interact. energy: -0.290 local terms energy: -107.404516 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -351.130921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.130921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.202668 (E_RNA) where: Base-Base interactions energy: -233.970 where: short stacking energy: -115.006 Base-Backbone interact. energy: -0.065 local terms energy: -117.167618 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -30.997 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: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -336.846887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.846887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.924983 (E_RNA) where: Base-Base interactions energy: -231.249 where: short stacking energy: -109.578 Base-Backbone interact. energy: -0.198 local terms energy: -105.477518 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -32.681 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: 218 Temperature: 1.150000 Total energy: -322.589343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.589343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.965958 (E_RNA) where: Base-Base interactions energy: -223.548 where: short stacking energy: -106.034 Base-Backbone interact. energy: -0.010 local terms energy: -99.408224 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -28.376 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -315.453816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.453816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.577648 (E_RNA) where: Base-Base interactions energy: -217.559 where: short stacking energy: -89.190 Base-Backbone interact. energy: -0.153 local terms energy: -97.865708 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -24.355 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: 218 Temperature: 1.250000 Total energy: -299.744259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.744259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.757077 (E_RNA) where: Base-Base interactions energy: -207.719 where: short stacking energy: -103.530 Base-Backbone interact. energy: -0.042 local terms energy: -91.995483 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -5.733 tors. eta vs tors. theta energy: -25.716 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: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -258.264142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.264142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.547404 (E_RNA) where: Base-Base interactions energy: -169.076 where: short stacking energy: -77.990 Base-Backbone interact. energy: -1.356 local terms energy: -88.115776 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -12.266 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: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -263.661114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.661114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.860478 (E_RNA) where: Base-Base interactions energy: -171.309 where: short stacking energy: -77.825 Base-Backbone interact. energy: -0.003 local terms energy: -92.549043 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -24.117 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: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -362.318954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.318954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.551052 (E_RNA) where: Base-Base interactions energy: -246.858 where: short stacking energy: -115.741 Base-Backbone interact. energy: -0.008 local terms energy: -115.685552 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -33.325 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -354.526149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.526149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.674932 (E_RNA) where: Base-Base interactions energy: -241.605 where: short stacking energy: -115.333 Base-Backbone interact. energy: -0.265 local terms energy: -112.805866 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -30.682 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -344.156666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.156666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.295784 (E_RNA) where: Base-Base interactions energy: -228.806 where: short stacking energy: -103.991 Base-Backbone interact. energy: -0.306 local terms energy: -115.183767 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -348.441851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.441851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.073365 (E_RNA) where: Base-Base interactions energy: -237.641 where: short stacking energy: -117.385 Base-Backbone interact. energy: -0.258 local terms energy: -111.174384 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -31.190 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: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -333.319864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.319864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.619367 (E_RNA) where: Base-Base interactions energy: -226.165 where: short stacking energy: -107.817 Base-Backbone interact. energy: -0.035 local terms energy: -107.419967 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -30.633 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -293.233118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.233118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.316739 (E_RNA) where: Base-Base interactions energy: -194.600 where: short stacking energy: -92.205 Base-Backbone interact. energy: -0.132 local terms energy: -98.585217 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -25.499 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: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -316.729324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.729324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.856192 (E_RNA) where: Base-Base interactions energy: -216.469 where: short stacking energy: -99.830 Base-Backbone interact. energy: -0.125 local terms energy: -100.261378 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -28.426 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -292.230405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.230405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.241281 (E_RNA) where: Base-Base interactions energy: -200.376 where: short stacking energy: -96.566 Base-Backbone interact. energy: -0.006 local terms energy: -91.859648 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -28.596 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: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -295.468604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.468604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.004166 (E_RNA) where: Base-Base interactions energy: -217.104 where: short stacking energy: -111.651 Base-Backbone interact. energy: -0.035 local terms energy: -78.864863 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -10.411 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -27.157 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: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -245.455688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.455688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.397183 (E_RNA) where: Base-Base interactions energy: -164.077 where: short stacking energy: -68.591 Base-Backbone interact. energy: -0.960 local terms energy: -81.359476 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -13.281 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -359.502353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.502353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.706822 (E_RNA) where: Base-Base interactions energy: -250.754 where: short stacking energy: -130.791 Base-Backbone interact. energy: -0.008 local terms energy: -108.944119 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -34.379 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -362.236270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.236270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.247173 (E_RNA) where: Base-Base interactions energy: -249.199 where: short stacking energy: -113.691 Base-Backbone interact. energy: -0.313 local terms energy: -112.735228 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -33.800 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: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -348.232806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.232806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.342348 (E_RNA) where: Base-Base interactions energy: -232.742 where: short stacking energy: -117.009 Base-Backbone interact. energy: -0.004 local terms energy: -115.596524 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -33.012 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: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -340.939973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.939973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.992558 (E_RNA) where: Base-Base interactions energy: -229.151 where: short stacking energy: -105.554 Base-Backbone interact. energy: -0.020 local terms energy: -111.820945 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -30.545 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: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -297.793219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.793219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.840415 (E_RNA) where: Base-Base interactions energy: -200.305 where: short stacking energy: -95.181 Base-Backbone interact. energy: -0.182 local terms energy: -97.353352 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -23.693 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: 220 Temperature: 1.150000 Total energy: -325.436639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.436639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.453054 (E_RNA) where: Base-Base interactions energy: -223.390 where: short stacking energy: -107.054 Base-Backbone interact. energy: 0.946 local terms energy: -103.008350 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -30.163 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: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -289.976597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.976597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.177686 (E_RNA) where: Base-Base interactions energy: -192.384 where: short stacking energy: -95.523 Base-Backbone interact. energy: -0.037 local terms energy: -97.756633 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -23.666 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: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -313.082914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.082914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.143940 (E_RNA) where: Base-Base interactions energy: -220.013 where: short stacking energy: -96.746 Base-Backbone interact. energy: -0.159 local terms energy: -92.972450 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -12.594 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -28.625 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: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -249.504909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.504909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.146915 (E_RNA) where: Base-Base interactions energy: -162.691 where: short stacking energy: -77.231 Base-Backbone interact. energy: -0.467 local terms energy: -88.989136 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -19.961 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -269.154014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.154014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.185113 (E_RNA) where: Base-Base interactions energy: -183.745 where: short stacking energy: -74.208 Base-Backbone interact. energy: -0.053 local terms energy: -85.386588 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -11.322 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -20.335 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: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -354.943654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.943654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.023029 (E_RNA) where: Base-Base interactions energy: -239.546 where: short stacking energy: -118.090 Base-Backbone interact. energy: -0.043 local terms energy: -115.434073 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -32.808 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -356.703479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.703479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.913882 (E_RNA) where: Base-Base interactions energy: -242.603 where: short stacking energy: -108.198 Base-Backbone interact. energy: -0.084 local terms energy: -114.226939 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -357.006999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.006999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.033334 (E_RNA) where: Base-Base interactions energy: -243.121 where: short stacking energy: -114.861 Base-Backbone interact. energy: -0.013 local terms energy: -113.899636 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -30.781 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: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -342.990474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.990474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.107412 (E_RNA) where: Base-Base interactions energy: -233.820 where: short stacking energy: -112.910 Base-Backbone interact. energy: -0.030 local terms energy: -109.257980 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -30.725 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -307.626534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.626534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.717575 (E_RNA) where: Base-Base interactions energy: -196.667 where: short stacking energy: -103.470 Base-Backbone interact. energy: -0.001 local terms energy: -111.048961 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -27.349 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: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -318.618918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.618918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.801967 (E_RNA) where: Base-Base interactions energy: -217.380 where: short stacking energy: -98.788 Base-Backbone interact. energy: 0.391 local terms energy: -101.813301 where: bonds (distance) C4'-P energy: -11.220 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -24.589 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: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -285.476749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.476749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.776990 (E_RNA) where: Base-Base interactions energy: -190.436 where: short stacking energy: -96.917 Base-Backbone interact. energy: -1.047 local terms energy: -94.294193 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -27.172 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: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -300.556051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.556051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.696374 (E_RNA) where: Base-Base interactions energy: -210.911 where: short stacking energy: -85.766 Base-Backbone interact. energy: -0.244 local terms energy: -89.540850 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -16.378 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: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -264.935953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.935953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.765579 (E_RNA) where: Base-Base interactions energy: -173.170 where: short stacking energy: -76.257 Base-Backbone interact. energy: -0.265 local terms energy: -92.330607 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -19.712 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -255.571240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.571240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.995503 (E_RNA) where: Base-Base interactions energy: -183.402 where: short stacking energy: -81.709 Base-Backbone interact. energy: -0.509 local terms energy: -72.084280 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: 0.945 tors. eta vs tors. theta energy: -16.742 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: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -365.277887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.277887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.423328 (E_RNA) where: Base-Base interactions energy: -238.953 where: short stacking energy: -110.120 Base-Backbone interact. energy: -0.053 local terms energy: -126.417550 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -32.516 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: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -346.205028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.205028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.213239 (E_RNA) where: Base-Base interactions energy: -231.389 where: short stacking energy: -100.390 Base-Backbone interact. energy: -0.370 local terms energy: -114.454249 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -23.674 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -344.912671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.912671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.033875 (E_RNA) where: Base-Base interactions energy: -235.242 where: short stacking energy: -109.119 Base-Backbone interact. energy: -0.011 local terms energy: -109.781685 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -27.643 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: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -343.179212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.179212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.326469 (E_RNA) where: Base-Base interactions energy: -234.899 where: short stacking energy: -105.567 Base-Backbone interact. energy: -0.410 local terms energy: -108.017555 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -28.147 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -346.895147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.895147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.170921 (E_RNA) where: Base-Base interactions energy: -222.545 where: short stacking energy: -111.937 Base-Backbone interact. energy: -0.000 local terms energy: -124.625994 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -296.425570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.425570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.440617 (E_RNA) where: Base-Base interactions energy: -201.110 where: short stacking energy: -90.356 Base-Backbone interact. energy: -0.575 local terms energy: -94.756172 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -24.994 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: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -303.388213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.388213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.540027 (E_RNA) where: Base-Base interactions energy: -204.206 where: short stacking energy: -88.930 Base-Backbone interact. energy: -0.158 local terms energy: -99.175372 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -13.186 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -24.784 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -289.512012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.512012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.596577 (E_RNA) where: Base-Base interactions energy: -195.399 where: short stacking energy: -83.080 Base-Backbone interact. energy: 1.635 local terms energy: -95.833212 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -21.647 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -258.647171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.647171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.649189 (E_RNA) where: Base-Base interactions energy: -169.952 where: short stacking energy: -81.923 Base-Backbone interact. energy: -0.012 local terms energy: -88.685899 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -23.053 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: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -267.178660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.178660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.360132 (E_RNA) where: Base-Base interactions energy: -174.701 where: short stacking energy: -71.899 Base-Backbone interact. energy: -0.342 local terms energy: -92.317129 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -17.360 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -355.599692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.599692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.760549 (E_RNA) where: Base-Base interactions energy: -236.395 where: short stacking energy: -117.828 Base-Backbone interact. energy: -0.423 local terms energy: -118.942145 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -32.717 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -358.590478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.590478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.710870 (E_RNA) where: Base-Base interactions energy: -242.711 where: short stacking energy: -110.761 Base-Backbone interact. energy: -0.071 local terms energy: -115.928683 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -31.619 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: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -336.245200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.245200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.320280 (E_RNA) where: Base-Base interactions energy: -231.140 where: short stacking energy: -110.032 Base-Backbone interact. energy: -0.047 local terms energy: -105.133678 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -30.080 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: 223 Temperature: 1.050000 Total energy: -338.011838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.011838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.283323 (E_RNA) where: Base-Base interactions energy: -232.432 where: short stacking energy: -110.643 Base-Backbone interact. energy: -0.035 local terms energy: -105.816439 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -31.557 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: 223 Temperature: 1.100000 Total energy: -337.110231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.110231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.240146 (E_RNA) where: Base-Base interactions energy: -225.947 where: short stacking energy: -106.670 Base-Backbone interact. energy: -0.097 local terms energy: -111.196680 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -31.330 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: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -303.702977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.702977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.748469 (E_RNA) where: Base-Base interactions energy: -204.471 where: short stacking energy: -88.730 Base-Backbone interact. energy: -0.423 local terms energy: -98.854382 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -23.257 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: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -320.374638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.374638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.835407 (E_RNA) where: Base-Base interactions energy: -220.773 where: short stacking energy: -97.307 Base-Backbone interact. energy: -0.027 local terms energy: -100.035337 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -26.515 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -289.808018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.808018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.112943 (E_RNA) where: Base-Base interactions energy: -202.400 where: short stacking energy: -95.781 Base-Backbone interact. energy: -0.186 local terms energy: -87.527058 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -24.753 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -269.343112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.343112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.655127 (E_RNA) where: Base-Base interactions energy: -187.166 where: short stacking energy: -90.619 Base-Backbone interact. energy: -0.009 local terms energy: -82.480553 where: bonds (distance) C4'-P energy: -11.582 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -3.795 tors. eta vs tors. theta energy: -23.594 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -261.941328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.941328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.430911 (E_RNA) where: Base-Base interactions energy: -184.023 where: short stacking energy: -86.962 Base-Backbone interact. energy: -0.023 local terms energy: -78.384872 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -23.317 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -349.262011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.262011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.417568 (E_RNA) where: Base-Base interactions energy: -239.353 where: short stacking energy: -119.931 Base-Backbone interact. energy: -0.072 local terms energy: -109.992002 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -31.747 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: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -348.862345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.862345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.171579 (E_RNA) where: Base-Base interactions energy: -238.012 where: short stacking energy: -112.695 Base-Backbone interact. energy: -0.057 local terms energy: -111.102475 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -31.051 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: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -352.021882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.021882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.194178 (E_RNA) where: Base-Base interactions energy: -239.001 where: short stacking energy: -115.016 Base-Backbone interact. energy: -0.252 local terms energy: -112.940797 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -33.554 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -345.567342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.567342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.620987 (E_RNA) where: Base-Base interactions energy: -237.292 where: short stacking energy: -115.288 Base-Backbone interact. energy: -0.005 local terms energy: -108.323932 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -30.465 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: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -334.264861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.264861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.546878 (E_RNA) where: Base-Base interactions energy: -217.072 where: short stacking energy: -102.599 Base-Backbone interact. energy: 0.537 local terms energy: -118.012036 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -28.458 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -314.898341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.898341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.064873 (E_RNA) where: Base-Base interactions energy: -227.983 where: short stacking energy: -98.203 Base-Backbone interact. energy: -0.073 local terms energy: -87.008853 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -13.644 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -25.898 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: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -319.185771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.185771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.264562 (E_RNA) where: Base-Base interactions energy: -212.280 where: short stacking energy: -98.795 Base-Backbone interact. energy: -0.072 local terms energy: -106.912869 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -32.139 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: 224 Temperature: 1.250000 Total energy: -272.169628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.169628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.350699 (E_RNA) where: Base-Base interactions energy: -174.367 where: short stacking energy: -84.742 Base-Backbone interact. energy: -0.319 local terms energy: -97.665271 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -26.064 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: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -278.979158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.979158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.153618 (E_RNA) where: Base-Base interactions energy: -186.096 where: short stacking energy: -75.370 Base-Backbone interact. energy: -0.185 local terms energy: -92.873027 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -20.373 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: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -264.508388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.508388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.534213 (E_RNA) where: Base-Base interactions energy: -186.828 where: short stacking energy: -93.123 Base-Backbone interact. energy: 0.107 local terms energy: -77.812807 where: bonds (distance) C4'-P energy: -4.742 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -21.069 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: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -365.947208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.947208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.989360 (E_RNA) where: Base-Base interactions energy: -241.009 where: short stacking energy: -121.216 Base-Backbone interact. energy: -0.062 local terms energy: -124.919001 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -33.635 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: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -346.750796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.750796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.116345 (E_RNA) where: Base-Base interactions energy: -228.683 where: short stacking energy: -108.413 Base-Backbone interact. energy: -0.182 local terms energy: -118.251181 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -351.241030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.241030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.434477 (E_RNA) where: Base-Base interactions energy: -228.562 where: short stacking energy: -117.123 Base-Backbone interact. energy: -0.022 local terms energy: -122.850738 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -35.574 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: 225 Temperature: 1.050000 Total energy: -340.887599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.887599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.074282 (E_RNA) where: Base-Base interactions energy: -224.979 where: short stacking energy: -112.980 Base-Backbone interact. energy: -0.123 local terms energy: -115.972711 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -28.871 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: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -344.191411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.191411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.250888 (E_RNA) where: Base-Base interactions energy: -239.104 where: short stacking energy: -119.305 Base-Backbone interact. energy: 0.753 local terms energy: -105.899968 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -33.692 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: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -330.698894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.698894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.806592 (E_RNA) where: Base-Base interactions energy: -223.677 where: short stacking energy: -106.092 Base-Backbone interact. energy: -0.070 local terms energy: -107.059753 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -30.815 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -315.220632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.220632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.296212 (E_RNA) where: Base-Base interactions energy: -217.204 where: short stacking energy: -98.918 Base-Backbone interact. energy: -0.072 local terms energy: -98.019894 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -29.667 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: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -275.602953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.602953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.838075 (E_RNA) where: Base-Base interactions energy: -186.821 where: short stacking energy: -84.630 Base-Backbone interact. energy: -0.729 local terms energy: -88.288792 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: -23.671 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -283.745648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.745648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.087717 (E_RNA) where: Base-Base interactions energy: -201.085 where: short stacking energy: -83.372 Base-Backbone interact. energy: -0.207 local terms energy: -82.795413 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -6.838 tors. eta vs tors. theta energy: -15.819 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -263.235484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.235484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.299420 (E_RNA) where: Base-Base interactions energy: -183.555 where: short stacking energy: -79.357 Base-Backbone interact. energy: 1.560 local terms energy: -81.304213 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -16.965 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: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -364.617559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.617559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.753878 (E_RNA) where: Base-Base interactions energy: -247.530 where: short stacking energy: -123.042 Base-Backbone interact. energy: -0.080 local terms energy: -117.144014 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -34.017 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -351.196686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.196686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.229774 (E_RNA) where: Base-Base interactions energy: -237.279 where: short stacking energy: -118.987 Base-Backbone interact. energy: -0.059 local terms energy: -113.891445 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -32.671 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -352.419482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.419482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.420719 (E_RNA) where: Base-Base interactions energy: -246.159 where: short stacking energy: -120.092 Base-Backbone interact. energy: -0.001 local terms energy: -106.260247 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -30.723 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -340.295007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.295007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.696170 (E_RNA) where: Base-Base interactions energy: -231.478 where: short stacking energy: -105.154 Base-Backbone interact. energy: 0.704 local terms energy: -109.921849 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -31.296 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -335.074226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.074226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.434042 (E_RNA) where: Base-Base interactions energy: -224.954 where: short stacking energy: -102.123 Base-Backbone interact. energy: -0.018 local terms energy: -110.462837 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -26.476 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -322.867158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.867158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.206391 (E_RNA) where: Base-Base interactions energy: -221.049 where: short stacking energy: -94.731 Base-Backbone interact. energy: -0.096 local terms energy: -102.061007 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -22.767 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: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -280.056433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.056433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.094952 (E_RNA) where: Base-Base interactions energy: -179.782 where: short stacking energy: -84.495 Base-Backbone interact. energy: -0.706 local terms energy: -99.607045 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -20.427 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: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -314.111169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.111169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.408407 (E_RNA) where: Base-Base interactions energy: -211.350 where: short stacking energy: -97.875 Base-Backbone interact. energy: -0.242 local terms energy: -102.817126 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -29.631 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: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -262.935700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.935700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.222742 (E_RNA) where: Base-Base interactions energy: -170.661 where: short stacking energy: -70.512 Base-Backbone interact. energy: -0.251 local terms energy: -92.309864 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -15.583 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: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -266.441595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.441595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.494618 (E_RNA) where: Base-Base interactions energy: -179.795 where: short stacking energy: -75.889 Base-Backbone interact. energy: 0.129 local terms energy: -86.828836 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -20.041 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: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -348.737954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.737954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.806950 (E_RNA) where: Base-Base interactions energy: -239.997 where: short stacking energy: -112.487 Base-Backbone interact. energy: -0.076 local terms energy: -108.733708 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -29.915 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: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -352.226703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.226703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.246910 (E_RNA) where: Base-Base interactions energy: -239.724 where: short stacking energy: -110.653 Base-Backbone interact. energy: -0.067 local terms energy: -112.456144 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -28.619 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -352.598034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.598034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.750089 (E_RNA) where: Base-Base interactions energy: -232.669 where: short stacking energy: -114.840 Base-Backbone interact. energy: -0.004 local terms energy: -120.077495 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -36.801 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: 227 Temperature: 1.050000 Total energy: -341.243348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.243348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.847548 (E_RNA) where: Base-Base interactions energy: -231.430 where: short stacking energy: -112.474 Base-Backbone interact. energy: -0.048 local terms energy: -110.368917 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -31.788 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -338.986595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.986595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.006507 (E_RNA) where: Base-Base interactions energy: -231.715 where: short stacking energy: -113.799 Base-Backbone interact. energy: 0.229 local terms energy: -107.519945 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -31.840 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: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -328.859594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.859594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.999943 (E_RNA) where: Base-Base interactions energy: -212.174 where: short stacking energy: -98.889 Base-Backbone interact. energy: -0.204 local terms energy: -116.622109 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -33.040 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -305.326683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.326683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.404198 (E_RNA) where: Base-Base interactions energy: -203.902 where: short stacking energy: -91.081 Base-Backbone interact. energy: -0.291 local terms energy: -101.210758 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -25.635 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: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -294.117602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.117602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.292816 (E_RNA) where: Base-Base interactions energy: -212.359 where: short stacking energy: -101.263 Base-Backbone interact. energy: -0.018 local terms energy: -81.915610 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: 2.793 tors. eta vs tors. theta energy: -27.651 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -263.723138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.723138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.782593 (E_RNA) where: Base-Base interactions energy: -175.560 where: short stacking energy: -77.897 Base-Backbone interact. energy: 1.345 local terms energy: -89.567702 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -19.393 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: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -271.018061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.018061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.389906 (E_RNA) where: Base-Base interactions energy: -181.410 where: short stacking energy: -90.144 Base-Backbone interact. energy: -0.082 local terms energy: -89.897440 where: bonds (distance) C4'-P energy: -11.749 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -25.230 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -363.121226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.121226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.220840 (E_RNA) where: Base-Base interactions energy: -239.336 where: short stacking energy: -122.347 Base-Backbone interact. energy: -0.009 local terms energy: -123.875355 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -35.290 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: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -348.068830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.068830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.165809 (E_RNA) where: Base-Base interactions energy: -236.737 where: short stacking energy: -112.875 Base-Backbone interact. energy: -0.463 local terms energy: -110.966369 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -31.061 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: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -343.484664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.484664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.637355 (E_RNA) where: Base-Base interactions energy: -239.054 where: short stacking energy: -111.661 Base-Backbone interact. energy: -0.095 local terms energy: -104.489075 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -27.501 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -346.389212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.389212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.445041 (E_RNA) where: Base-Base interactions energy: -232.673 where: short stacking energy: -112.061 Base-Backbone interact. energy: -0.070 local terms energy: -113.701791 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -31.905 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -337.954091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.954091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.984319 (E_RNA) where: Base-Base interactions energy: -228.595 where: short stacking energy: -110.347 Base-Backbone interact. energy: -0.408 local terms energy: -108.981282 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -28.949 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: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -301.698468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.698468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.956813 (E_RNA) where: Base-Base interactions energy: -203.489 where: short stacking energy: -99.648 Base-Backbone interact. energy: -0.131 local terms energy: -98.336514 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -23.526 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: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -308.457888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.457888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.458790 (E_RNA) where: Base-Base interactions energy: -209.780 where: short stacking energy: -104.266 Base-Backbone interact. energy: -0.234 local terms energy: -98.444649 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -23.549 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: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -278.521816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.521816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.709673 (E_RNA) where: Base-Base interactions energy: -191.531 where: short stacking energy: -87.082 Base-Backbone interact. energy: 0.335 local terms energy: -87.513197 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -23.610 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: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -263.444869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.444869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.449793 (E_RNA) where: Base-Base interactions energy: -182.910 where: short stacking energy: -84.659 Base-Backbone interact. energy: -0.351 local terms energy: -80.188684 where: bonds (distance) C4'-P energy: -11.139 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -15.858 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: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -250.653751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.653751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.659761 (E_RNA) where: Base-Base interactions energy: -173.921 where: short stacking energy: -68.883 Base-Backbone interact. energy: -0.044 local terms energy: -76.694838 where: bonds (distance) C4'-P energy: -10.320 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -17.141 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: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -363.106439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.106439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.428805 (E_RNA) where: Base-Base interactions energy: -242.782 where: short stacking energy: -120.737 Base-Backbone interact. energy: -0.004 local terms energy: -120.643381 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -342.752730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.752730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.859777 (E_RNA) where: Base-Base interactions energy: -230.050 where: short stacking energy: -105.946 Base-Backbone interact. energy: -0.098 local terms energy: -112.711745 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -28.695 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: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -342.239786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.239786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.248631 (E_RNA) where: Base-Base interactions energy: -231.131 where: short stacking energy: -104.373 Base-Backbone interact. energy: -0.262 local terms energy: -110.855192 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -25.164 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: 229 Temperature: 1.050000 Total energy: -346.217446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.217446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.601840 (E_RNA) where: Base-Base interactions energy: -241.151 where: short stacking energy: -110.599 Base-Backbone interact. energy: -0.167 local terms energy: -105.284128 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -31.332 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -324.034218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.034218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.058190 (E_RNA) where: Base-Base interactions energy: -227.300 where: short stacking energy: -103.748 Base-Backbone interact. energy: -0.009 local terms energy: -96.748846 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -30.218 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: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -308.218137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.218137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.357918 (E_RNA) where: Base-Base interactions energy: -215.913 where: short stacking energy: -94.337 Base-Backbone interact. energy: -0.105 local terms energy: -92.339608 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -22.400 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -288.112855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.112855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.383831 (E_RNA) where: Base-Base interactions energy: -191.419 where: short stacking energy: -86.148 Base-Backbone interact. energy: -0.117 local terms energy: -96.848265 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -24.944 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -276.136416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.136416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.225207 (E_RNA) where: Base-Base interactions energy: -186.663 where: short stacking energy: -90.024 Base-Backbone interact. energy: -0.108 local terms energy: -89.453592 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: -20.687 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: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -274.953805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.953805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.078012 (E_RNA) where: Base-Base interactions energy: -186.469 where: short stacking energy: -93.362 Base-Backbone interact. energy: -0.016 local terms energy: -88.593067 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -12.816 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -24.090 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: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -264.889914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.889914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.044163 (E_RNA) where: Base-Base interactions energy: -170.966 where: short stacking energy: -76.718 Base-Backbone interact. energy: 0.263 local terms energy: -94.340792 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -19.043 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: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -361.312344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.312344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.403318 (E_RNA) where: Base-Base interactions energy: -247.848 where: short stacking energy: -119.207 Base-Backbone interact. energy: -0.007 local terms energy: -113.548784 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -31.804 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -347.551998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.551998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.599610 (E_RNA) where: Base-Base interactions energy: -236.474 where: short stacking energy: -110.461 Base-Backbone interact. energy: -0.035 local terms energy: -111.089857 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -30.606 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: 230 Temperature: 1.000000 Total energy: -351.469774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.469774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.749661 (E_RNA) where: Base-Base interactions energy: -237.901 where: short stacking energy: -118.954 Base-Backbone interact. energy: -0.001 local terms energy: -113.847521 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -33.912 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: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -352.569171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.569171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.641626 (E_RNA) where: Base-Base interactions energy: -241.286 where: short stacking energy: -117.227 Base-Backbone interact. energy: -0.003 local terms energy: -111.353157 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -31.895 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: 230 Temperature: 1.100000 Total energy: -338.875748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.875748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.169587 (E_RNA) where: Base-Base interactions energy: -231.458 where: short stacking energy: -111.454 Base-Backbone interact. energy: -0.214 local terms energy: -107.498312 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -30.645 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -311.734721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.734721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.247095 (E_RNA) where: Base-Base interactions energy: -216.175 where: short stacking energy: -95.330 Base-Backbone interact. energy: -0.285 local terms energy: -95.787064 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -24.636 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -292.225872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.225872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.336111 (E_RNA) where: Base-Base interactions energy: -196.434 where: short stacking energy: -101.924 Base-Backbone interact. energy: -0.001 local terms energy: -95.900570 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -22.948 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: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -282.627529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.627529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.717573 (E_RNA) where: Base-Base interactions energy: -187.539 where: short stacking energy: -82.778 Base-Backbone interact. energy: -0.445 local terms energy: -94.732799 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -22.470 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: 230 Temperature: 1.300000 Total energy: -263.734836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.734836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.091813 (E_RNA) where: Base-Base interactions energy: -178.062 where: short stacking energy: -73.741 Base-Backbone interact. energy: -0.232 local terms energy: -85.798075 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -12.286 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -276.897255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.897255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.044542 (E_RNA) where: Base-Base interactions energy: -181.092 where: short stacking energy: -91.702 Base-Backbone interact. energy: -0.283 local terms energy: -95.669136 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -20.876 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: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -355.338494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.338494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.338494 (E_RNA) where: Base-Base interactions energy: -235.372 where: short stacking energy: -111.719 Base-Backbone interact. energy: -0.484 local terms energy: -119.482096 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -30.862 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: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -362.229188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.229188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.349852 (E_RNA) where: Base-Base interactions energy: -254.348 where: short stacking energy: -119.903 Base-Backbone interact. energy: -0.609 local terms energy: -107.392919 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -32.239 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: 231 Temperature: 1.000000 Total energy: -346.521432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.521432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.548368 (E_RNA) where: Base-Base interactions energy: -234.932 where: short stacking energy: -110.219 Base-Backbone interact. energy: -0.009 local terms energy: -111.608205 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -28.952 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: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -340.922125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.922125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.965072 (E_RNA) where: Base-Base interactions energy: -234.673 where: short stacking energy: -103.125 Base-Backbone interact. energy: -0.024 local terms energy: -106.268616 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -30.031 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: 231 Temperature: 1.100000 Total energy: -331.480301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.480301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.685706 (E_RNA) where: Base-Base interactions energy: -223.925 where: short stacking energy: -111.814 Base-Backbone interact. energy: -0.091 local terms energy: -107.669744 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -32.930 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -309.686604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.686604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.934454 (E_RNA) where: Base-Base interactions energy: -206.433 where: short stacking energy: -107.629 Base-Backbone interact. energy: -0.002 local terms energy: -103.498937 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -30.729 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -304.046302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.046302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.081472 (E_RNA) where: Base-Base interactions energy: -212.764 where: short stacking energy: -87.275 Base-Backbone interact. energy: 0.030 local terms energy: -91.347454 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -22.712 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: 231 Temperature: 1.250000 Total energy: -279.244202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.244202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.276604 (E_RNA) where: Base-Base interactions energy: -184.368 where: short stacking energy: -83.400 Base-Backbone interact. energy: 0.135 local terms energy: -95.043324 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -23.540 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: 231 Temperature: 1.300000 Total energy: -262.122306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.122306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.124477 (E_RNA) where: Base-Base interactions energy: -169.619 where: short stacking energy: -74.727 Base-Backbone interact. energy: 1.899 local terms energy: -94.403939 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -20.165 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: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -263.054461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.054461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.077301 (E_RNA) where: Base-Base interactions energy: -180.883 where: short stacking energy: -80.751 Base-Backbone interact. energy: -0.141 local terms energy: -82.053855 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -16.608 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: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -370.545252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.545252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.817900 (E_RNA) where: Base-Base interactions energy: -258.462 where: short stacking energy: -115.534 Base-Backbone interact. energy: 2.632 local terms energy: -114.987460 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -31.239 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -360.473809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.473809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.618438 (E_RNA) where: Base-Base interactions energy: -241.372 where: short stacking energy: -123.115 Base-Backbone interact. energy: -0.251 local terms energy: -118.995868 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -352.832181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.832181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.065106 (E_RNA) where: Base-Base interactions energy: -236.486 where: short stacking energy: -110.869 Base-Backbone interact. energy: -0.378 local terms energy: -116.201055 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -32.766 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: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -342.584239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.584239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.605537 (E_RNA) where: Base-Base interactions energy: -230.736 where: short stacking energy: -110.507 Base-Backbone interact. energy: -0.050 local terms energy: -111.819414 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -33.311 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: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -337.296184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.296184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.570702 (E_RNA) where: Base-Base interactions energy: -227.433 where: short stacking energy: -102.122 Base-Backbone interact. energy: -0.004 local terms energy: -110.133190 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -30.825 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -318.182368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.182368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.231191 (E_RNA) where: Base-Base interactions energy: -219.857 where: short stacking energy: -94.673 Base-Backbone interact. energy: -0.780 local terms energy: -97.594773 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -25.722 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: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -308.993872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.993872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.083929 (E_RNA) where: Base-Base interactions energy: -210.156 where: short stacking energy: -95.024 Base-Backbone interact. energy: -0.049 local terms energy: -98.878742 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -24.571 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -280.075124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.075124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.819404 (E_RNA) where: Base-Base interactions energy: -193.193 where: short stacking energy: -79.895 Base-Backbone interact. energy: -0.527 local terms energy: -87.099342 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -15.485 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -18.291 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -273.377785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.377785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.396928 (E_RNA) where: Base-Base interactions energy: -180.955 where: short stacking energy: -83.049 Base-Backbone interact. energy: -0.026 local terms energy: -92.415553 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -14.591 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -23.044 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: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -256.694088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.694088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.709919 (E_RNA) where: Base-Base interactions energy: -174.203 where: short stacking energy: -74.118 Base-Backbone interact. energy: -0.056 local terms energy: -82.451015 where: bonds (distance) C4'-P energy: -11.838 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -17.759 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: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -360.374858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.374858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.771896 (E_RNA) where: Base-Base interactions energy: -246.291 where: short stacking energy: -114.136 Base-Backbone interact. energy: -0.005 local terms energy: -114.476168 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -30.682 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -352.775955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.775955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.998794 (E_RNA) where: Base-Base interactions energy: -242.312 where: short stacking energy: -117.316 Base-Backbone interact. energy: -0.104 local terms energy: -110.582752 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -31.725 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: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -354.182886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.182886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.415612 (E_RNA) where: Base-Base interactions energy: -244.969 where: short stacking energy: -103.276 Base-Backbone interact. energy: -0.198 local terms energy: -109.249116 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -27.563 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -345.656892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.656892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.818598 (E_RNA) where: Base-Base interactions energy: -242.763 where: short stacking energy: -107.096 Base-Backbone interact. energy: -0.024 local terms energy: -103.031261 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -27.046 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: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -330.473725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.473725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.717716 (E_RNA) where: Base-Base interactions energy: -222.654 where: short stacking energy: -104.003 Base-Backbone interact. energy: -0.033 local terms energy: -108.031087 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -28.030 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: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -326.423277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.423277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.448049 (E_RNA) where: Base-Base interactions energy: -225.396 where: short stacking energy: -101.618 Base-Backbone interact. energy: 0.248 local terms energy: -101.300148 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -28.786 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: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -320.573979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.573979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.669640 (E_RNA) where: Base-Base interactions energy: -225.535 where: short stacking energy: -101.872 Base-Backbone interact. energy: 0.072 local terms energy: -95.206734 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -25.774 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: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -290.312043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.312043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.348166 (E_RNA) where: Base-Base interactions energy: -201.285 where: short stacking energy: -84.087 Base-Backbone interact. energy: -0.208 local terms energy: -88.855942 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -16.603 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: 233 Temperature: 1.300000 Total energy: -273.430348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.430348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.790896 (E_RNA) where: Base-Base interactions energy: -174.717 where: short stacking energy: -84.344 Base-Backbone interact. energy: 1.626 local terms energy: -100.699888 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -19.144 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -274.407617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.407617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.407617 (E_RNA) where: Base-Base interactions energy: -185.751 where: short stacking energy: -86.215 Base-Backbone interact. energy: -0.164 local terms energy: -88.492941 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -19.200 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: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -356.565259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.565259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.022343 (E_RNA) where: Base-Base interactions energy: -244.425 where: short stacking energy: -120.075 Base-Backbone interact. energy: -0.311 local terms energy: -112.286776 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -27.412 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -353.711856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.711856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.740602 (E_RNA) where: Base-Base interactions energy: -237.738 where: short stacking energy: -118.116 Base-Backbone interact. energy: -0.007 local terms energy: -115.995266 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -32.601 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -347.531338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.531338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.601428 (E_RNA) where: Base-Base interactions energy: -235.186 where: short stacking energy: -119.278 Base-Backbone interact. energy: -0.032 local terms energy: -112.383549 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -31.582 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: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -339.823407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.823407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.111948 (E_RNA) where: Base-Base interactions energy: -247.879 where: short stacking energy: -116.848 Base-Backbone interact. energy: 0.359 local terms energy: -92.592394 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -12.975 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -27.584 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -310.527646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.527646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.541914 (E_RNA) where: Base-Base interactions energy: -215.074 where: short stacking energy: -100.397 Base-Backbone interact. energy: -0.175 local terms energy: -95.292760 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -25.541 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: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -281.543771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.543771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.618072 (E_RNA) where: Base-Base interactions energy: -196.993 where: short stacking energy: -105.197 Base-Backbone interact. energy: -0.227 local terms energy: -84.398337 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -8.596 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -24.025 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -309.413075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.413075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.506156 (E_RNA) where: Base-Base interactions energy: -215.227 where: short stacking energy: -96.145 Base-Backbone interact. energy: 0.136 local terms energy: -94.416049 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -23.224 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -295.045690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.045690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.084119 (E_RNA) where: Base-Base interactions energy: -204.978 where: short stacking energy: -92.303 Base-Backbone interact. energy: 2.606 local terms energy: -92.712395 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -25.487 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: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -273.442399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.442399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.543717 (E_RNA) where: Base-Base interactions energy: -185.645 where: short stacking energy: -86.621 Base-Backbone interact. energy: -0.149 local terms energy: -87.749031 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -13.142 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -21.135 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: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -261.259336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.259336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.325974 (E_RNA) where: Base-Base interactions energy: -167.972 where: short stacking energy: -79.780 Base-Backbone interact. energy: -0.008 local terms energy: -93.345652 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -23.881 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: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -358.356065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.356065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.356065 (E_RNA) where: Base-Base interactions energy: -245.456 where: short stacking energy: -119.151 Base-Backbone interact. energy: -0.024 local terms energy: -112.876416 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -357.312593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.312593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.694160 (E_RNA) where: Base-Base interactions energy: -245.765 where: short stacking energy: -110.298 Base-Backbone interact. energy: -0.002 local terms energy: -111.927181 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -29.628 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: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -340.447858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.447858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.930746 (E_RNA) where: Base-Base interactions energy: -220.546 where: short stacking energy: -112.734 Base-Backbone interact. energy: -0.043 local terms energy: -120.342058 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -33.637 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: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -349.157088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.157088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.294195 (E_RNA) where: Base-Base interactions energy: -235.565 where: short stacking energy: -112.969 Base-Backbone interact. energy: -0.322 local terms energy: -113.406373 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -34.352 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: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -332.614385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.614385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.644576 (E_RNA) where: Base-Base interactions energy: -230.997 where: short stacking energy: -105.486 Base-Backbone interact. energy: -0.458 local terms energy: -101.189587 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -12.640 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -31.894 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: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -289.904588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.904588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.183413 (E_RNA) where: Base-Base interactions energy: -193.928 where: short stacking energy: -92.327 Base-Backbone interact. energy: -0.244 local terms energy: -96.012041 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -27.921 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -288.432407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.432407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.466361 (E_RNA) where: Base-Base interactions energy: -190.925 where: short stacking energy: -87.551 Base-Backbone interact. energy: -0.042 local terms energy: -97.499334 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -18.718 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: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -292.570524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.570524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.731951 (E_RNA) where: Base-Base interactions energy: -188.533 where: short stacking energy: -95.801 Base-Backbone interact. energy: -0.012 local terms energy: -104.186499 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -26.433 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: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -273.201284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.201284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.268696 (E_RNA) where: Base-Base interactions energy: -184.308 where: short stacking energy: -80.801 Base-Backbone interact. energy: 0.704 local terms energy: -89.665302 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -8.726 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -20.234 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: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -263.953841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.953841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.042897 (E_RNA) where: Base-Base interactions energy: -179.446 where: short stacking energy: -78.435 Base-Backbone interact. energy: -0.146 local terms energy: -84.450892 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -18.983 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: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -361.267123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.267123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.583517 (E_RNA) where: Base-Base interactions energy: -241.692 where: short stacking energy: -120.798 Base-Backbone interact. energy: -0.045 local terms energy: -119.847434 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -33.156 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: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -358.204732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.204732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.204732 (E_RNA) where: Base-Base interactions energy: -244.063 where: short stacking energy: -107.991 Base-Backbone interact. energy: 2.565 local terms energy: -116.706829 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -32.638 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: 236 Temperature: 1.000000 Total energy: -351.645120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.645120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.765456 (E_RNA) where: Base-Base interactions energy: -246.419 where: short stacking energy: -120.612 Base-Backbone interact. energy: -0.008 local terms energy: -105.338669 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -30.647 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: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -335.843787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.843787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.892491 (E_RNA) where: Base-Base interactions energy: -227.538 where: short stacking energy: -111.755 Base-Backbone interact. energy: -0.721 local terms energy: -107.634231 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -31.272 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -323.752124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.752124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.752124 (E_RNA) where: Base-Base interactions energy: -223.219 where: short stacking energy: -99.542 Base-Backbone interact. energy: -0.082 local terms energy: -100.450806 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -28.203 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: 236 Temperature: 1.150000 Total energy: -337.076761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.076761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.168523 (E_RNA) where: Base-Base interactions energy: -231.812 where: short stacking energy: -107.336 Base-Backbone interact. energy: -0.463 local terms energy: -104.893684 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -30.359 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -299.372851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.372851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.477316 (E_RNA) where: Base-Base interactions energy: -198.983 where: short stacking energy: -104.527 Base-Backbone interact. energy: -0.063 local terms energy: -100.431406 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -24.143 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: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -296.277898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.277898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.664430 (E_RNA) where: Base-Base interactions energy: -208.014 where: short stacking energy: -91.594 Base-Backbone interact. energy: 4.132 local terms energy: -92.783121 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -25.300 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: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -269.843453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.843453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.082724 (E_RNA) where: Base-Base interactions energy: -182.537 where: short stacking energy: -90.602 Base-Backbone interact. energy: -0.090 local terms energy: -87.455438 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -17.520 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: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -263.270937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.270937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.319851 (E_RNA) where: Base-Base interactions energy: -170.411 where: short stacking energy: -78.472 Base-Backbone interact. energy: -0.128 local terms energy: -92.781397 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -19.324 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: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -351.717092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.717092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.929833 (E_RNA) where: Base-Base interactions energy: -243.113 where: short stacking energy: -115.391 Base-Backbone interact. energy: -0.004 local terms energy: -108.812781 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -31.026 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: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -350.517985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.517985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.571426 (E_RNA) where: Base-Base interactions energy: -233.147 where: short stacking energy: -117.235 Base-Backbone interact. energy: -0.099 local terms energy: -117.325102 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -29.427 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: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -356.689685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.689685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.769340 (E_RNA) where: Base-Base interactions energy: -242.238 where: short stacking energy: -122.365 Base-Backbone interact. energy: -0.145 local terms energy: -114.385806 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -348.752760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.752760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.141361 (E_RNA) where: Base-Base interactions energy: -228.813 where: short stacking energy: -108.729 Base-Backbone interact. energy: -0.010 local terms energy: -120.318285 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -29.944 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: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -329.673609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.673609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.681686 (E_RNA) where: Base-Base interactions energy: -222.993 where: short stacking energy: -102.723 Base-Backbone interact. energy: 0.924 local terms energy: -107.612236 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -27.756 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -311.462587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.462587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.855517 (E_RNA) where: Base-Base interactions energy: -219.335 where: short stacking energy: -102.189 Base-Backbone interact. energy: -0.093 local terms energy: -92.426939 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -12.796 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -25.846 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -322.516209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.516209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.690704 (E_RNA) where: Base-Base interactions energy: -210.933 where: short stacking energy: -105.509 Base-Backbone interact. energy: -0.939 local terms energy: -110.818257 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -31.144 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -274.471774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.471774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.477291 (E_RNA) where: Base-Base interactions energy: -188.601 where: short stacking energy: -93.749 Base-Backbone interact. energy: -0.092 local terms energy: -85.783856 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -20.866 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: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -264.614868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.614868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.780719 (E_RNA) where: Base-Base interactions energy: -179.329 where: short stacking energy: -72.995 Base-Backbone interact. energy: -0.320 local terms energy: -85.131960 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -19.480 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -270.908811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.908811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.508656 (E_RNA) where: Base-Base interactions energy: -181.620 where: short stacking energy: -94.341 Base-Backbone interact. energy: -0.045 local terms energy: -89.844122 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -29.675 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -355.771213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.771213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.958556 (E_RNA) where: Base-Base interactions energy: -243.265 where: short stacking energy: -112.881 Base-Backbone interact. energy: -0.241 local terms energy: -112.452920 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -28.034 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: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -354.882729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.882729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.882729 (E_RNA) where: Base-Base interactions energy: -235.798 where: short stacking energy: -113.069 Base-Backbone interact. energy: -0.002 local terms energy: -119.082514 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -33.100 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: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -355.717097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.717097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.735705 (E_RNA) where: Base-Base interactions energy: -241.748 where: short stacking energy: -114.915 Base-Backbone interact. energy: -0.116 local terms energy: -113.871411 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -340.378930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.378930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.606091 (E_RNA) where: Base-Base interactions energy: -239.870 where: short stacking energy: -112.923 Base-Backbone interact. energy: -0.262 local terms energy: -100.473549 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -28.297 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: 238 Temperature: 1.100000 Total energy: -351.558128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.558128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.619011 (E_RNA) where: Base-Base interactions energy: -237.479 where: short stacking energy: -118.318 Base-Backbone interact. energy: -0.063 local terms energy: -114.076697 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -31.239 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: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -318.655989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.655989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.698299 (E_RNA) where: Base-Base interactions energy: -214.584 where: short stacking energy: -94.640 Base-Backbone interact. energy: -0.092 local terms energy: -104.022434 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -28.247 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: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -293.939671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.939671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.124823 (E_RNA) where: Base-Base interactions energy: -195.496 where: short stacking energy: -96.630 Base-Backbone interact. energy: -0.046 local terms energy: -98.582159 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -26.426 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -309.130816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.130816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.148878 (E_RNA) where: Base-Base interactions energy: -202.910 where: short stacking energy: -100.693 Base-Backbone interact. energy: -0.076 local terms energy: -106.163148 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -33.183 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: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -292.934205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.934205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.045754 (E_RNA) where: Base-Base interactions energy: -192.204 where: short stacking energy: -96.213 Base-Backbone interact. energy: -0.504 local terms energy: -100.337863 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -28.708 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -270.808009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.808009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.916140 (E_RNA) where: Base-Base interactions energy: -181.744 where: short stacking energy: -86.356 Base-Backbone interact. energy: -0.140 local terms energy: -89.032184 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -18.195 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: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -355.581668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.581668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.751137 (E_RNA) where: Base-Base interactions energy: -238.145 where: short stacking energy: -114.823 Base-Backbone interact. energy: -0.196 local terms energy: -117.410223 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -28.395 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -353.195563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.195563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.453229 (E_RNA) where: Base-Base interactions energy: -241.058 where: short stacking energy: -115.581 Base-Backbone interact. energy: -0.004 local terms energy: -112.391109 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -32.898 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: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -343.465426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.465426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.525905 (E_RNA) where: Base-Base interactions energy: -247.841 where: short stacking energy: -106.785 Base-Backbone interact. energy: -0.107 local terms energy: -95.578109 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -28.074 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: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -354.413553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.413553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.593870 (E_RNA) where: Base-Base interactions energy: -241.423 where: short stacking energy: -117.222 Base-Backbone interact. energy: -0.005 local terms energy: -113.165700 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -34.383 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: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -339.429241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.429241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.747841 (E_RNA) where: Base-Base interactions energy: -233.515 where: short stacking energy: -102.503 Base-Backbone interact. energy: -0.014 local terms energy: -106.218327 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -31.851 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: 239 Temperature: 1.150000 Total energy: -301.813539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.813539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.882986 (E_RNA) where: Base-Base interactions energy: -197.946 where: short stacking energy: -100.254 Base-Backbone interact. energy: -0.044 local terms energy: -103.892580 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -284.597077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.597077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.927175 (E_RNA) where: Base-Base interactions energy: -187.121 where: short stacking energy: -85.554 Base-Backbone interact. energy: -0.047 local terms energy: -97.759486 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -24.290 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: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -288.329234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.329234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.580152 (E_RNA) where: Base-Base interactions energy: -195.791 where: short stacking energy: -98.729 Base-Backbone interact. energy: -0.315 local terms energy: -92.474369 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -21.029 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: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -296.428172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.428172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.733900 (E_RNA) where: Base-Base interactions energy: -212.291 where: short stacking energy: -94.603 Base-Backbone interact. energy: -0.072 local terms energy: -84.370931 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -21.057 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -262.664129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.664129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.908202 (E_RNA) where: Base-Base interactions energy: -173.077 where: short stacking energy: -77.672 Base-Backbone interact. energy: -0.158 local terms energy: -89.673648 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -23.492 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: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -359.797268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.797268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.820709 (E_RNA) where: Base-Base interactions energy: -243.720 where: short stacking energy: -119.006 Base-Backbone interact. energy: -0.050 local terms energy: -116.051095 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -33.856 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -351.518673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.518673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.751474 (E_RNA) where: Base-Base interactions energy: -234.452 where: short stacking energy: -111.651 Base-Backbone interact. energy: -0.155 local terms energy: -117.144753 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -31.395 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -344.448740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.448740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.502412 (E_RNA) where: Base-Base interactions energy: -229.739 where: short stacking energy: -114.643 Base-Backbone interact. energy: -0.018 local terms energy: -114.745795 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -31.939 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: 240 Temperature: 1.050000 Total energy: -326.453096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.453096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.473661 (E_RNA) where: Base-Base interactions energy: -225.310 where: short stacking energy: -102.330 Base-Backbone interact. energy: -0.242 local terms energy: -100.921517 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -28.018 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: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -328.816046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.816046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.910186 (E_RNA) where: Base-Base interactions energy: -217.715 where: short stacking energy: -104.735 Base-Backbone interact. energy: -0.009 local terms energy: -111.185922 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -31.155 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: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -299.401833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.401833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.489051 (E_RNA) where: Base-Base interactions energy: -199.418 where: short stacking energy: -96.712 Base-Backbone interact. energy: 1.267 local terms energy: -101.338309 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -25.352 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -289.348269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.348269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.645526 (E_RNA) where: Base-Base interactions energy: -195.539 where: short stacking energy: -96.902 Base-Backbone interact. energy: 2.210 local terms energy: -96.316966 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -304.112044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.112044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.144411 (E_RNA) where: Base-Base interactions energy: -204.902 where: short stacking energy: -98.276 Base-Backbone interact. energy: -0.002 local terms energy: -99.240035 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -28.105 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: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -258.833281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.833281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.871528 (E_RNA) where: Base-Base interactions energy: -173.506 where: short stacking energy: -74.877 Base-Backbone interact. energy: 0.043 local terms energy: -85.407698 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -14.913 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -265.865961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.865961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.028331 (E_RNA) where: Base-Base interactions energy: -188.748 where: short stacking energy: -87.371 Base-Backbone interact. energy: -0.459 local terms energy: -76.821362 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -6.545 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -20.814 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: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -357.125918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.125918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.288579 (E_RNA) where: Base-Base interactions energy: -248.964 where: short stacking energy: -122.632 Base-Backbone interact. energy: -0.007 local terms energy: -108.317727 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -29.717 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -351.397424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.397424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.459956 (E_RNA) where: Base-Base interactions energy: -237.261 where: short stacking energy: -116.827 Base-Backbone interact. energy: 0.236 local terms energy: -114.434941 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -32.963 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -344.230870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.230870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.265218 (E_RNA) where: Base-Base interactions energy: -240.350 where: short stacking energy: -115.599 Base-Backbone interact. energy: -0.211 local terms energy: -103.704521 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -29.268 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -341.909703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.909703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.006429 (E_RNA) where: Base-Base interactions energy: -242.028 where: short stacking energy: -117.797 Base-Backbone interact. energy: -0.002 local terms energy: -99.976218 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -32.377 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: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -326.768427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.768427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.790584 (E_RNA) where: Base-Base interactions energy: -220.246 where: short stacking energy: -99.749 Base-Backbone interact. energy: -0.014 local terms energy: -106.531127 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -29.744 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: 241 Temperature: 1.150000 Total energy: -298.745993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.745993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.783136 (E_RNA) where: Base-Base interactions energy: -197.521 where: short stacking energy: -98.236 Base-Backbone interact. energy: -0.030 local terms energy: -101.232968 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -26.665 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: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -270.828707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.828707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.933044 (E_RNA) where: Base-Base interactions energy: -177.324 where: short stacking energy: -83.009 Base-Backbone interact. energy: -0.451 local terms energy: -93.157961 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -22.418 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: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -298.034063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.034063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.203336 (E_RNA) where: Base-Base interactions energy: -211.369 where: short stacking energy: -91.771 Base-Backbone interact. energy: -0.015 local terms energy: -86.820003 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -14.767 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -26.525 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -269.904692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.904692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.007242 (E_RNA) where: Base-Base interactions energy: -181.259 where: short stacking energy: -73.434 Base-Backbone interact. energy: 0.067 local terms energy: -88.815572 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -16.420 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: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -282.443057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.443057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.560006 (E_RNA) where: Base-Base interactions energy: -182.625 where: short stacking energy: -85.368 Base-Backbone interact. energy: -0.172 local terms energy: -99.762331 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -22.368 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: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -365.511724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.511724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.511724 (E_RNA) where: Base-Base interactions energy: -246.720 where: short stacking energy: -121.779 Base-Backbone interact. energy: -0.025 local terms energy: -118.766367 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -34.046 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: 242 Temperature: 0.950000 Total energy: -354.659398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.659398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.749352 (E_RNA) where: Base-Base interactions energy: -251.147 where: short stacking energy: -119.556 Base-Backbone interact. energy: -0.161 local terms energy: -103.441810 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -29.214 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -342.188215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.188215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.229338 (E_RNA) where: Base-Base interactions energy: -238.638 where: short stacking energy: -115.291 Base-Backbone interact. energy: 0.091 local terms energy: -103.682308 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -28.811 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: 242 Temperature: 1.050000 Total energy: -335.679377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.679377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.233496 (E_RNA) where: Base-Base interactions energy: -220.031 where: short stacking energy: -99.390 Base-Backbone interact. energy: -0.212 local terms energy: -115.991293 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -29.644 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: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -304.129586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.129586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.524831 (E_RNA) where: Base-Base interactions energy: -205.564 where: short stacking energy: -105.446 Base-Backbone interact. energy: -0.001 local terms energy: -98.960079 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -26.940 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -328.414514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.414514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.953062 (E_RNA) where: Base-Base interactions energy: -227.840 where: short stacking energy: -94.600 Base-Backbone interact. energy: -0.205 local terms energy: -100.907847 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -24.338 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -317.026165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.026165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.066336 (E_RNA) where: Base-Base interactions energy: -209.367 where: short stacking energy: -96.685 Base-Backbone interact. energy: -0.239 local terms energy: -107.459810 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -30.701 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: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -275.102529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.102529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.337160 (E_RNA) where: Base-Base interactions energy: -188.691 where: short stacking energy: -86.088 Base-Backbone interact. energy: -0.501 local terms energy: -86.145673 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -20.525 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -265.597875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.597875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.948847 (E_RNA) where: Base-Base interactions energy: -175.785 where: short stacking energy: -82.193 Base-Backbone interact. energy: -0.241 local terms energy: -89.922646 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -21.489 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -260.036830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.036830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.086518 (E_RNA) where: Base-Base interactions energy: -170.029 where: short stacking energy: -74.885 Base-Backbone interact. energy: -0.383 local terms energy: -89.674120 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -18.909 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: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -365.482935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.482935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.482935 (E_RNA) where: Base-Base interactions energy: -250.769 where: short stacking energy: -120.873 Base-Backbone interact. energy: -0.005 local terms energy: -114.709453 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -34.914 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: 243 Temperature: 0.950000 Total energy: -357.096680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.096680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.114994 (E_RNA) where: Base-Base interactions energy: -242.683 where: short stacking energy: -112.286 Base-Backbone interact. energy: -0.139 local terms energy: -114.292583 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -31.337 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: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -351.756549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.756549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.808429 (E_RNA) where: Base-Base interactions energy: -239.344 where: short stacking energy: -118.336 Base-Backbone interact. energy: -0.002 local terms energy: -112.462212 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -31.662 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -340.064364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.064364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.432859 (E_RNA) where: Base-Base interactions energy: -239.500 where: short stacking energy: -119.034 Base-Backbone interact. energy: -0.150 local terms energy: -100.783194 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -29.937 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -290.931553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.931553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.948319 (E_RNA) where: Base-Base interactions energy: -183.790 where: short stacking energy: -87.782 Base-Backbone interact. energy: -0.770 local terms energy: -106.388426 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -23.906 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: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -320.175165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.175165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.273459 (E_RNA) where: Base-Base interactions energy: -223.206 where: short stacking energy: -99.379 Base-Backbone interact. energy: -0.312 local terms energy: -96.755794 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -25.373 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -319.896290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.896290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.941615 (E_RNA) where: Base-Base interactions energy: -217.504 where: short stacking energy: -109.737 Base-Backbone interact. energy: -0.026 local terms energy: -102.411338 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -28.235 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -284.148087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.148087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.279350 (E_RNA) where: Base-Base interactions energy: -195.095 where: short stacking energy: -82.905 Base-Backbone interact. energy: 0.919 local terms energy: -90.103541 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -20.103 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -286.591139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.591139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.710076 (E_RNA) where: Base-Base interactions energy: -194.150 where: short stacking energy: -81.067 Base-Backbone interact. energy: -0.195 local terms energy: -92.365091 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -18.871 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -285.501875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.501875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.663201 (E_RNA) where: Base-Base interactions energy: -201.633 where: short stacking energy: -92.553 Base-Backbone interact. energy: -0.413 local terms energy: -83.617624 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -9.227 flat angles C4'-P-C4' energy: -12.202 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -26.156 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -362.431760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.431760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.661561 (E_RNA) where: Base-Base interactions energy: -244.145 where: short stacking energy: -109.807 Base-Backbone interact. energy: -0.259 local terms energy: -118.257515 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -32.327 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -354.677013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.677013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.768579 (E_RNA) where: Base-Base interactions energy: -240.098 where: short stacking energy: -110.730 Base-Backbone interact. energy: -0.035 local terms energy: -114.635230 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -32.290 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: 244 Temperature: 1.000000 Total energy: -351.492320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.492320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.859102 (E_RNA) where: Base-Base interactions energy: -243.471 where: short stacking energy: -112.405 Base-Backbone interact. energy: -0.054 local terms energy: -108.334151 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -30.355 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -333.876115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.876115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.031127 (E_RNA) where: Base-Base interactions energy: -227.828 where: short stacking energy: -108.895 Base-Backbone interact. energy: -0.075 local terms energy: -106.128213 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -29.218 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: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -322.379906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.379906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.669155 (E_RNA) where: Base-Base interactions energy: -225.331 where: short stacking energy: -99.612 Base-Backbone interact. energy: -0.200 local terms energy: -97.138223 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -25.338 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -306.982774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.982774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.019467 (E_RNA) where: Base-Base interactions energy: -198.979 where: short stacking energy: -99.037 Base-Backbone interact. energy: -0.053 local terms energy: -107.987495 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -25.812 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: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -313.335404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.335404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.481208 (E_RNA) where: Base-Base interactions energy: -214.879 where: short stacking energy: -99.350 Base-Backbone interact. energy: -0.060 local terms energy: -98.542423 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -24.087 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: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -274.884701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.884701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.948725 (E_RNA) where: Base-Base interactions energy: -185.357 where: short stacking energy: -86.814 Base-Backbone interact. energy: -0.002 local terms energy: -89.589370 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -21.885 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: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -270.639353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.639353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.684796 (E_RNA) where: Base-Base interactions energy: -180.515 where: short stacking energy: -79.007 Base-Backbone interact. energy: -0.228 local terms energy: -89.942207 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -18.559 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: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -278.691236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.691236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.768647 (E_RNA) where: Base-Base interactions energy: -190.447 where: short stacking energy: -95.878 Base-Backbone interact. energy: -1.075 local terms energy: -87.245927 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -25.110 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -366.342394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.342394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.525612 (E_RNA) where: Base-Base interactions energy: -244.440 where: short stacking energy: -115.458 Base-Backbone interact. energy: -0.341 local terms energy: -121.745413 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -34.295 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -355.188876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.188876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.429606 (E_RNA) where: Base-Base interactions energy: -238.820 where: short stacking energy: -108.931 Base-Backbone interact. energy: -0.418 local terms energy: -116.191472 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -31.165 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -337.366133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.366133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.476018 (E_RNA) where: Base-Base interactions energy: -220.075 where: short stacking energy: -101.503 Base-Backbone interact. energy: -0.006 local terms energy: -117.394699 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -30.995 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: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -331.939142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.939142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.105340 (E_RNA) where: Base-Base interactions energy: -218.134 where: short stacking energy: -96.931 Base-Backbone interact. energy: -0.312 local terms energy: -113.659173 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -31.823 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: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -319.699297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.699297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.822212 (E_RNA) where: Base-Base interactions energy: -217.884 where: short stacking energy: -107.517 Base-Backbone interact. energy: -0.294 local terms energy: -101.644511 where: bonds (distance) C4'-P energy: -9.547 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -30.591 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: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -316.370299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.370299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.563895 (E_RNA) where: Base-Base interactions energy: -217.940 where: short stacking energy: -107.616 Base-Backbone interact. energy: -0.481 local terms energy: -98.143399 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -30.497 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -296.005850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.005850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.180741 (E_RNA) where: Base-Base interactions energy: -187.693 where: short stacking energy: -95.793 Base-Backbone interact. energy: -0.097 local terms energy: -108.391259 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -27.702 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -283.044589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.044589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.748031 (E_RNA) where: Base-Base interactions energy: -188.088 where: short stacking energy: -85.292 Base-Backbone interact. energy: -2.372 local terms energy: -93.287980 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -22.712 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -278.137782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.137782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.470649 (E_RNA) where: Base-Base interactions energy: -187.141 where: short stacking energy: -89.576 Base-Backbone interact. energy: -0.003 local terms energy: -91.326539 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -23.529 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -259.106560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.106560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.429942 (E_RNA) where: Base-Base interactions energy: -174.237 where: short stacking energy: -83.517 Base-Backbone interact. energy: -0.253 local terms energy: -84.939281 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -20.527 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: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -364.491278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.491278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.589926 (E_RNA) where: Base-Base interactions energy: -248.523 where: short stacking energy: -116.964 Base-Backbone interact. energy: -0.081 local terms energy: -115.986196 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -32.538 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: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -352.451928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.451928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.495106 (E_RNA) where: Base-Base interactions energy: -235.598 where: short stacking energy: -105.273 Base-Backbone interact. energy: -0.291 local terms energy: -116.606301 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -30.116 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -345.074339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.074339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.149910 (E_RNA) where: Base-Base interactions energy: -240.149 where: short stacking energy: -115.334 Base-Backbone interact. energy: -0.092 local terms energy: -104.908280 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -28.176 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -343.804999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.804999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.914000 (E_RNA) where: Base-Base interactions energy: -240.407 where: short stacking energy: -116.199 Base-Backbone interact. energy: -0.001 local terms energy: -103.506861 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -9.994 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -32.601 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -336.262812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.262812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.506846 (E_RNA) where: Base-Base interactions energy: -229.228 where: short stacking energy: -111.201 Base-Backbone interact. energy: -0.001 local terms energy: -107.277727 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -30.570 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: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -283.500328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.500328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.572894 (E_RNA) where: Base-Base interactions energy: -187.865 where: short stacking energy: -87.397 Base-Backbone interact. energy: -0.209 local terms energy: -95.498923 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -20.978 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: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -285.594346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.594346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.667072 (E_RNA) where: Base-Base interactions energy: -192.735 where: short stacking energy: -93.016 Base-Backbone interact. energy: -0.083 local terms energy: -92.849715 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -26.479 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -285.366939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.366939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.415525 (E_RNA) where: Base-Base interactions energy: -195.197 where: short stacking energy: -101.353 Base-Backbone interact. energy: -0.014 local terms energy: -90.204260 where: bonds (distance) C4'-P energy: -6.875 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -24.713 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -270.813042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.813042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.348714 (E_RNA) where: Base-Base interactions energy: -172.292 where: short stacking energy: -82.004 Base-Backbone interact. energy: -0.337 local terms energy: -98.719060 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -23.573 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: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -283.964606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.964606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.021926 (E_RNA) where: Base-Base interactions energy: -183.533 where: short stacking energy: -93.008 Base-Backbone interact. energy: -0.593 local terms energy: -99.896475 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -26.926 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: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -356.226438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.226438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.531581 (E_RNA) where: Base-Base interactions energy: -237.433 where: short stacking energy: -116.438 Base-Backbone interact. energy: -0.406 local terms energy: -118.692375 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -356.335157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.335157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.384242 (E_RNA) where: Base-Base interactions energy: -241.785 where: short stacking energy: -105.043 Base-Backbone interact. energy: -0.348 local terms energy: -114.251142 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -27.811 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: 247 Temperature: 1.000000 Total energy: -348.314639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.314639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.506666 (E_RNA) where: Base-Base interactions energy: -243.760 where: short stacking energy: -113.158 Base-Backbone interact. energy: -0.019 local terms energy: -104.727761 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -28.160 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -351.296373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.296373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.360753 (E_RNA) where: Base-Base interactions energy: -237.263 where: short stacking energy: -109.436 Base-Backbone interact. energy: -0.280 local terms energy: -113.817022 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -34.704 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: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -340.797111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.797111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.922530 (E_RNA) where: Base-Base interactions energy: -228.024 where: short stacking energy: -106.399 Base-Backbone interact. energy: 0.508 local terms energy: -113.406877 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -33.135 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -291.755059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.755059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.866121 (E_RNA) where: Base-Base interactions energy: -194.785 where: short stacking energy: -93.769 Base-Backbone interact. energy: -0.017 local terms energy: -97.064133 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -19.768 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -281.015002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.015002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.426866 (E_RNA) where: Base-Base interactions energy: -187.285 where: short stacking energy: -89.369 Base-Backbone interact. energy: 2.026 local terms energy: -96.168251 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -23.080 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: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -295.096380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.096380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.337599 (E_RNA) where: Base-Base interactions energy: -199.470 where: short stacking energy: -95.603 Base-Backbone interact. energy: -0.003 local terms energy: -95.864751 where: bonds (distance) C4'-P energy: -11.509 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -30.699 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -278.648506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.648506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.774765 (E_RNA) where: Base-Base interactions energy: -192.185 where: short stacking energy: -80.415 Base-Backbone interact. energy: -0.600 local terms energy: -85.990295 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -18.414 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: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -267.652109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.652109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.927466 (E_RNA) where: Base-Base interactions energy: -180.972 where: short stacking energy: -86.953 Base-Backbone interact. energy: -0.153 local terms energy: -86.802797 where: bonds (distance) C4'-P energy: -10.298 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -20.477 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -352.331978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.331978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.359563 (E_RNA) where: Base-Base interactions energy: -232.785 where: short stacking energy: -109.831 Base-Backbone interact. energy: -0.115 local terms energy: -119.459744 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -32.078 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: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -349.895940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.895940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.194972 (E_RNA) where: Base-Base interactions energy: -242.600 where: short stacking energy: -117.514 Base-Backbone interact. energy: -0.059 local terms energy: -107.535340 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -33.747 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -342.927106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.927106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.162759 (E_RNA) where: Base-Base interactions energy: -232.439 where: short stacking energy: -115.653 Base-Backbone interact. energy: -0.019 local terms energy: -110.704967 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -30.618 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: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -343.774989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.774989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.030829 (E_RNA) where: Base-Base interactions energy: -231.677 where: short stacking energy: -105.146 Base-Backbone interact. energy: -0.107 local terms energy: -112.247478 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -30.373 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: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -293.687542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.687542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.737305 (E_RNA) where: Base-Base interactions energy: -200.063 where: short stacking energy: -98.355 Base-Backbone interact. energy: 0.639 local terms energy: -94.313478 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -21.291 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: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -307.414276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.414276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.495999 (E_RNA) where: Base-Base interactions energy: -207.987 where: short stacking energy: -92.633 Base-Backbone interact. energy: 0.231 local terms energy: -99.740656 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -21.961 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: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -300.219455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.219455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.452253 (E_RNA) where: Base-Base interactions energy: -205.105 where: short stacking energy: -89.601 Base-Backbone interact. energy: -0.098 local terms energy: -95.249135 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -23.056 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: 248 Temperature: 1.250000 Total energy: -277.966904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.966904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.601662 (E_RNA) where: Base-Base interactions energy: -188.814 where: short stacking energy: -91.084 Base-Backbone interact. energy: -0.801 local terms energy: -88.986838 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -26.960 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -268.356869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.356869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.787989 (E_RNA) where: Base-Base interactions energy: -179.200 where: short stacking energy: -82.331 Base-Backbone interact. energy: -0.371 local terms energy: -89.217562 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -17.121 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: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -250.192058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.192058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.396448 (E_RNA) where: Base-Base interactions energy: -174.200 where: short stacking energy: -71.069 Base-Backbone interact. energy: 0.424 local terms energy: -76.620905 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -15.224 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: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -360.596854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.596854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.596854 (E_RNA) where: Base-Base interactions energy: -248.626 where: short stacking energy: -121.170 Base-Backbone interact. energy: -0.002 local terms energy: -111.968892 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -358.375816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.375816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.740652 (E_RNA) where: Base-Base interactions energy: -238.365 where: short stacking energy: -115.069 Base-Backbone interact. energy: -0.638 local terms energy: -119.737856 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -31.011 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -350.256184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.256184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.408401 (E_RNA) where: Base-Base interactions energy: -239.127 where: short stacking energy: -115.258 Base-Backbone interact. energy: -0.005 local terms energy: -111.276475 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -31.614 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: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -345.902344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.902344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.243548 (E_RNA) where: Base-Base interactions energy: -234.946 where: short stacking energy: -112.206 Base-Backbone interact. energy: -0.176 local terms energy: -111.121632 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -30.821 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -295.235792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.235792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.372451 (E_RNA) where: Base-Base interactions energy: -193.283 where: short stacking energy: -89.320 Base-Backbone interact. energy: -0.057 local terms energy: -102.032896 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -23.256 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -299.990598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.990598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.081671 (E_RNA) where: Base-Base interactions energy: -195.569 where: short stacking energy: -95.562 Base-Backbone interact. energy: -0.073 local terms energy: -104.440022 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -26.007 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: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -325.020788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.020788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.303713 (E_RNA) where: Base-Base interactions energy: -229.158 where: short stacking energy: -114.716 Base-Backbone interact. energy: 0.876 local terms energy: -97.021131 where: bonds (distance) C4'-P energy: -10.289 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -31.093 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -269.250618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.250618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.272220 (E_RNA) where: Base-Base interactions energy: -182.225 where: short stacking energy: -86.517 Base-Backbone interact. energy: -0.174 local terms energy: -86.872685 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -14.859 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: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -271.730568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.730568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.739413 (E_RNA) where: Base-Base interactions energy: -177.141 where: short stacking energy: -84.526 Base-Backbone interact. energy: -0.053 local terms energy: -94.544997 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -22.008 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: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -256.954147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.954147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.000058 (E_RNA) where: Base-Base interactions energy: -171.570 where: short stacking energy: -71.548 Base-Backbone interact. energy: -0.472 local terms energy: -84.958600 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -16.589 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: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -352.755620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.755620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.844592 (E_RNA) where: Base-Base interactions energy: -241.032 where: short stacking energy: -111.179 Base-Backbone interact. energy: 0.799 local terms energy: -112.611924 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -28.169 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: 250 Temperature: 0.950000 Total energy: -350.031048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.031048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.130452 (E_RNA) where: Base-Base interactions energy: -238.900 where: short stacking energy: -116.009 Base-Backbone interact. energy: -0.026 local terms energy: -111.205011 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -31.758 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -362.812261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.812261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.941255 (E_RNA) where: Base-Base interactions energy: -257.592 where: short stacking energy: -121.511 Base-Backbone interact. energy: -0.082 local terms energy: -105.267257 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -28.917 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -348.095805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.095805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.204734 (E_RNA) where: Base-Base interactions energy: -235.486 where: short stacking energy: -107.275 Base-Backbone interact. energy: -0.073 local terms energy: -112.644994 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -33.552 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -300.627951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.627951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.717494 (E_RNA) where: Base-Base interactions energy: -202.311 where: short stacking energy: -93.459 Base-Backbone interact. energy: -0.006 local terms energy: -98.399943 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -23.111 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: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -294.083029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.083029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.340729 (E_RNA) where: Base-Base interactions energy: -191.030 where: short stacking energy: -94.722 Base-Backbone interact. energy: -2.079 local terms energy: -101.231499 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -24.301 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: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -315.315891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.315891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.371930 (E_RNA) where: Base-Base interactions energy: -218.934 where: short stacking energy: -98.178 Base-Backbone interact. energy: -0.140 local terms energy: -96.297740 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -26.057 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: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -275.177445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.177445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.289334 (E_RNA) where: Base-Base interactions energy: -197.944 where: short stacking energy: -95.492 Base-Backbone interact. energy: 0.401 local terms energy: -77.746315 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -11.239 flat angles P-C4'-P energy: -6.607 tors. eta vs tors. theta energy: -20.195 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -263.329411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.329411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.674155 (E_RNA) where: Base-Base interactions energy: -183.924 where: short stacking energy: -84.058 Base-Backbone interact. energy: -0.405 local terms energy: -79.344576 where: bonds (distance) C4'-P energy: -9.012 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -20.766 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: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -269.941229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.941229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.216196 (E_RNA) where: Base-Base interactions energy: -178.783 where: short stacking energy: -86.863 Base-Backbone interact. energy: -0.010 local terms energy: -91.423394 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -19.701 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -356.904928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.904928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.184196 (E_RNA) where: Base-Base interactions energy: -237.464 where: short stacking energy: -118.601 Base-Backbone interact. energy: 1.252 local terms energy: -120.972184 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -33.084 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -354.377430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.377430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.577164 (E_RNA) where: Base-Base interactions energy: -243.426 where: short stacking energy: -107.304 Base-Backbone interact. energy: -0.057 local terms energy: -111.093928 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -30.489 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -352.995930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.995930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.076551 (E_RNA) where: Base-Base interactions energy: -240.077 where: short stacking energy: -117.872 Base-Backbone interact. energy: -0.006 local terms energy: -112.993582 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -30.770 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: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -343.350307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.350307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.585629 (E_RNA) where: Base-Base interactions energy: -233.564 where: short stacking energy: -104.331 Base-Backbone interact. energy: -0.040 local terms energy: -109.980931 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -28.923 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -333.209575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.209575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.338199 (E_RNA) where: Base-Base interactions energy: -228.684 where: short stacking energy: -101.736 Base-Backbone interact. energy: -0.126 local terms energy: -104.528843 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -24.205 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -316.720185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.720185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.948412 (E_RNA) where: Base-Base interactions energy: -214.338 where: short stacking energy: -100.378 Base-Backbone interact. energy: 0.840 local terms energy: -103.450313 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -21.841 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: 251 Temperature: 1.200000 Total energy: -293.310461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.310461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.472128 (E_RNA) where: Base-Base interactions energy: -190.652 where: short stacking energy: -84.855 Base-Backbone interact. energy: -0.392 local terms energy: -102.427962 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -23.485 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: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -281.414443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.414443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.539925 (E_RNA) where: Base-Base interactions energy: -183.604 where: short stacking energy: -91.472 Base-Backbone interact. energy: -0.394 local terms energy: -97.541634 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -26.650 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: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -286.651551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.651551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.947256 (E_RNA) where: Base-Base interactions energy: -193.486 where: short stacking energy: -92.676 Base-Backbone interact. energy: 0.251 local terms energy: -93.711704 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -24.397 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -269.636245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.636245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.745822 (E_RNA) where: Base-Base interactions energy: -172.998 where: short stacking energy: -75.150 Base-Backbone interact. energy: -0.925 local terms energy: -95.822803 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -23.256 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: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -362.645727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.645727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.651373 (E_RNA) where: Base-Base interactions energy: -251.156 where: short stacking energy: -112.648 Base-Backbone interact. energy: -0.099 local terms energy: -111.395838 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -30.932 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: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -357.705465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.705465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.857702 (E_RNA) where: Base-Base interactions energy: -241.807 where: short stacking energy: -112.646 Base-Backbone interact. energy: -0.003 local terms energy: -116.047358 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -356.346538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.346538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.396159 (E_RNA) where: Base-Base interactions energy: -237.289 where: short stacking energy: -112.144 Base-Backbone interact. energy: -0.012 local terms energy: -119.094777 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -34.752 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: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -334.253206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.253206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.275911 (E_RNA) where: Base-Base interactions energy: -227.118 where: short stacking energy: -113.959 Base-Backbone interact. energy: 0.519 local terms energy: -107.677278 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -31.864 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: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -331.285165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.285165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.362423 (E_RNA) where: Base-Base interactions energy: -228.104 where: short stacking energy: -106.186 Base-Backbone interact. energy: -0.001 local terms energy: -103.257257 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -31.430 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: 252 Temperature: 1.150000 Total energy: -302.523386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.523386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.718423 (E_RNA) where: Base-Base interactions energy: -209.706 where: short stacking energy: -91.398 Base-Backbone interact. energy: -0.046 local terms energy: -92.966516 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -23.068 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -320.915005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.915005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.998162 (E_RNA) where: Base-Base interactions energy: -223.561 where: short stacking energy: -107.823 Base-Backbone interact. energy: -0.070 local terms energy: -97.366349 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -14.062 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -31.969 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: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -285.584860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.584860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.725969 (E_RNA) where: Base-Base interactions energy: -180.435 where: short stacking energy: -84.200 Base-Backbone interact. energy: -0.468 local terms energy: -104.823132 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -25.462 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -286.378577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.378577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.831976 (E_RNA) where: Base-Base interactions energy: -191.529 where: short stacking energy: -95.715 Base-Backbone interact. energy: -0.889 local terms energy: -94.413613 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -20.829 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: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -264.586726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.586726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.619352 (E_RNA) where: Base-Base interactions energy: -177.498 where: short stacking energy: -81.488 Base-Backbone interact. energy: -0.074 local terms energy: -87.047242 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -20.506 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: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -368.059159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.059159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.127421 (E_RNA) where: Base-Base interactions energy: -246.937 where: short stacking energy: -121.415 Base-Backbone interact. energy: -0.005 local terms energy: -121.185569 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -33.612 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: 253 Temperature: 0.950000 Total energy: -351.080619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.080619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.141021 (E_RNA) where: Base-Base interactions energy: -243.963 where: short stacking energy: -118.873 Base-Backbone interact. energy: -0.018 local terms energy: -107.160099 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -29.189 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -349.040963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.040963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.148556 (E_RNA) where: Base-Base interactions energy: -238.814 where: short stacking energy: -108.902 Base-Backbone interact. energy: -0.188 local terms energy: -110.146662 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -28.567 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: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -336.718945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.718945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.764773 (E_RNA) where: Base-Base interactions energy: -227.841 where: short stacking energy: -109.104 Base-Backbone interact. energy: -0.351 local terms energy: -108.572492 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -29.577 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: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -331.637739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.637739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.771167 (E_RNA) where: Base-Base interactions energy: -221.800 where: short stacking energy: -97.118 Base-Backbone interact. energy: 0.058 local terms energy: -110.028962 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -27.867 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -319.001487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.001487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.095512 (E_RNA) where: Base-Base interactions energy: -227.446 where: short stacking energy: -99.135 Base-Backbone interact. energy: -0.028 local terms energy: -91.622333 where: bonds (distance) C4'-P energy: -10.805 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -23.344 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -290.877180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.877180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.072555 (E_RNA) where: Base-Base interactions energy: -194.760 where: short stacking energy: -94.654 Base-Backbone interact. energy: -0.001 local terms energy: -96.311752 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -24.454 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: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -300.535048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.535048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.595340 (E_RNA) where: Base-Base interactions energy: -199.845 where: short stacking energy: -90.751 Base-Backbone interact. energy: -0.005 local terms energy: -100.745429 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -27.914 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: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -280.944406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.944406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.089018 (E_RNA) where: Base-Base interactions energy: -196.510 where: short stacking energy: -91.608 Base-Backbone interact. energy: -0.092 local terms energy: -84.486980 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -11.789 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -21.772 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: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -275.464008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.464008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.514811 (E_RNA) where: Base-Base interactions energy: -185.324 where: short stacking energy: -87.435 Base-Backbone interact. energy: -0.093 local terms energy: -90.098378 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -6.155 tors. eta vs tors. theta energy: -24.150 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: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -353.080726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.080726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.277635 (E_RNA) where: Base-Base interactions energy: -241.111 where: short stacking energy: -113.350 Base-Backbone interact. energy: 0.399 local terms energy: -112.565421 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -31.057 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: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -354.172828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.172828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.302100 (E_RNA) where: Base-Base interactions energy: -242.495 where: short stacking energy: -115.774 Base-Backbone interact. energy: -0.003 local terms energy: -111.804760 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -31.733 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -342.131922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.131922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.273945 (E_RNA) where: Base-Base interactions energy: -233.549 where: short stacking energy: -114.175 Base-Backbone interact. energy: -0.036 local terms energy: -108.688543 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -30.543 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -334.660890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.660890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.777013 (E_RNA) where: Base-Base interactions energy: -233.761 where: short stacking energy: -114.560 Base-Backbone interact. energy: -0.240 local terms energy: -100.776395 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -31.642 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -328.374250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.374250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.475087 (E_RNA) where: Base-Base interactions energy: -223.495 where: short stacking energy: -108.585 Base-Backbone interact. energy: -0.068 local terms energy: -104.912044 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -25.578 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: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -327.827562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.827562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.827562 (E_RNA) where: Base-Base interactions energy: -227.248 where: short stacking energy: -108.416 Base-Backbone interact. energy: -0.244 local terms energy: -100.336291 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -30.795 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: 254 Temperature: 1.200000 Total energy: -285.732756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.732756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.780839 (E_RNA) where: Base-Base interactions energy: -189.636 where: short stacking energy: -89.942 Base-Backbone interact. energy: -0.171 local terms energy: -95.973827 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -22.513 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -277.754208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.754208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.270826 (E_RNA) where: Base-Base interactions energy: -194.513 where: short stacking energy: -88.021 Base-Backbone interact. energy: -0.728 local terms energy: -83.029981 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -19.478 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -256.944141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.944141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.001914 (E_RNA) where: Base-Base interactions energy: -175.752 where: short stacking energy: -77.330 Base-Backbone interact. energy: 0.040 local terms energy: -81.289837 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -15.104 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: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -277.633892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.633892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.859744 (E_RNA) where: Base-Base interactions energy: -181.211 where: short stacking energy: -86.754 Base-Backbone interact. energy: -0.019 local terms energy: -96.628919 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -21.946 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: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -363.107909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.107909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.107909 (E_RNA) where: Base-Base interactions energy: -244.170 where: short stacking energy: -120.744 Base-Backbone interact. energy: -0.031 local terms energy: -118.906794 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -35.011 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: 255 Temperature: 0.950000 Total energy: -349.572563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.572563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.751413 (E_RNA) where: Base-Base interactions energy: -243.760 where: short stacking energy: -109.065 Base-Backbone interact. energy: -0.071 local terms energy: -105.919801 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -25.832 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -342.809913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.809913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.056464 (E_RNA) where: Base-Base interactions energy: -234.486 where: short stacking energy: -115.883 Base-Backbone interact. energy: -0.000 local terms energy: -108.570451 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -29.077 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -345.495513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.495513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.683897 (E_RNA) where: Base-Base interactions energy: -238.590 where: short stacking energy: -109.403 Base-Backbone interact. energy: -0.133 local terms energy: -106.960809 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -28.404 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: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -340.152855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.152855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.345992 (E_RNA) where: Base-Base interactions energy: -233.952 where: short stacking energy: -111.971 Base-Backbone interact. energy: 1.387 local terms energy: -107.781481 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -30.101 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -314.934153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.934153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.100932 (E_RNA) where: Base-Base interactions energy: -215.545 where: short stacking energy: -100.121 Base-Backbone interact. energy: 3.342 local terms energy: -102.897290 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -26.604 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: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -293.043293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.043293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.127872 (E_RNA) where: Base-Base interactions energy: -196.799 where: short stacking energy: -88.066 Base-Backbone interact. energy: -0.104 local terms energy: -96.224149 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -23.566 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: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -289.027590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.027590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.282571 (E_RNA) where: Base-Base interactions energy: -193.331 where: short stacking energy: -87.598 Base-Backbone interact. energy: -0.234 local terms energy: -95.717583 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -26.439 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: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -269.908701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.908701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.298230 (E_RNA) where: Base-Base interactions energy: -182.835 where: short stacking energy: -90.451 Base-Backbone interact. energy: -0.037 local terms energy: -87.426809 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -19.092 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -287.454419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.454419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.146525 (E_RNA) where: Base-Base interactions energy: -192.021 where: short stacking energy: -90.472 Base-Backbone interact. energy: -0.046 local terms energy: -96.079680 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -6.849 tors. eta vs tors. theta energy: -28.890 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -377.423635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.423635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.539396 (E_RNA) where: Base-Base interactions energy: -265.318 where: short stacking energy: -120.472 Base-Backbone interact. energy: -0.007 local terms energy: -112.213486 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -30.610 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -357.608274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.608274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.608274 (E_RNA) where: Base-Base interactions energy: -248.268 where: short stacking energy: -115.273 Base-Backbone interact. energy: -0.015 local terms energy: -109.325411 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -31.091 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: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -344.199686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.199686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.323917 (E_RNA) where: Base-Base interactions energy: -228.810 where: short stacking energy: -111.099 Base-Backbone interact. energy: -0.025 local terms energy: -115.488389 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -331.245496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.245496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.319063 (E_RNA) where: Base-Base interactions energy: -220.348 where: short stacking energy: -104.202 Base-Backbone interact. energy: -0.057 local terms energy: -110.914456 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -28.792 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -334.345698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.345698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.504293 (E_RNA) where: Base-Base interactions energy: -229.442 where: short stacking energy: -110.319 Base-Backbone interact. energy: 0.997 local terms energy: -106.059750 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -31.356 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: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -340.509064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.509064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.732854 (E_RNA) where: Base-Base interactions energy: -224.315 where: short stacking energy: -105.039 Base-Backbone interact. energy: 0.257 local terms energy: -116.674793 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -31.116 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -324.838865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.838865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.885154 (E_RNA) where: Base-Base interactions energy: -228.556 where: short stacking energy: -97.389 Base-Backbone interact. energy: 0.144 local terms energy: -96.472902 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -29.202 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -295.037955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.037955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.057660 (E_RNA) where: Base-Base interactions energy: -193.698 where: short stacking energy: -94.202 Base-Backbone interact. energy: -0.632 local terms energy: -100.727597 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -24.602 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: 256 Temperature: 1.300000 Total energy: -264.239406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.239406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.383755 (E_RNA) where: Base-Base interactions energy: -178.213 where: short stacking energy: -84.477 Base-Backbone interact. energy: -0.243 local terms energy: -85.928035 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -13.896 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -20.096 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: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -266.968475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.968475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.104207 (E_RNA) where: Base-Base interactions energy: -172.275 where: short stacking energy: -81.100 Base-Backbone interact. energy: -0.137 local terms energy: -94.692437 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -21.738 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: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -363.884062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.884062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.961408 (E_RNA) where: Base-Base interactions energy: -249.093 where: short stacking energy: -109.771 Base-Backbone interact. energy: -0.144 local terms energy: -114.724619 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -30.072 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -346.230328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.230328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.388278 (E_RNA) where: Base-Base interactions energy: -236.223 where: short stacking energy: -113.167 Base-Backbone interact. energy: -0.139 local terms energy: -110.026488 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -27.733 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: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -346.456825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.456825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.971671 (E_RNA) where: Base-Base interactions energy: -237.287 where: short stacking energy: -116.229 Base-Backbone interact. energy: -0.258 local terms energy: -109.426328 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -30.031 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -343.394043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.394043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.438830 (E_RNA) where: Base-Base interactions energy: -231.428 where: short stacking energy: -111.352 Base-Backbone interact. energy: -0.003 local terms energy: -112.007791 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -34.271 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -328.498549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.498549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.048605 (E_RNA) where: Base-Base interactions energy: -226.447 where: short stacking energy: -104.231 Base-Backbone interact. energy: -0.004 local terms energy: -102.597904 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -29.651 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -325.852606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.852606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.037573 (E_RNA) where: Base-Base interactions energy: -226.388 where: short stacking energy: -108.838 Base-Backbone interact. energy: -0.055 local terms energy: -99.594327 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -31.627 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: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -304.709685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.709685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.774612 (E_RNA) where: Base-Base interactions energy: -201.193 where: short stacking energy: -100.078 Base-Backbone interact. energy: -0.009 local terms energy: -103.572364 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -29.660 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: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -286.830411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.830411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.137932 (E_RNA) where: Base-Base interactions energy: -189.386 where: short stacking energy: -91.922 Base-Backbone interact. energy: -0.020 local terms energy: -97.731617 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -22.699 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: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -274.097197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.097197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.331670 (E_RNA) where: Base-Base interactions energy: -179.680 where: short stacking energy: -88.034 Base-Backbone interact. energy: -0.159 local terms energy: -94.493009 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -23.570 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -282.970237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.970237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.034277 (E_RNA) where: Base-Base interactions energy: -187.301 where: short stacking energy: -90.524 Base-Backbone interact. energy: -0.199 local terms energy: -95.534469 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -23.579 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: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -366.559258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.559258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.559258 (E_RNA) where: Base-Base interactions energy: -251.249 where: short stacking energy: -115.858 Base-Backbone interact. energy: -0.006 local terms energy: -115.304421 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -31.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -342.344450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.344450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.375231 (E_RNA) where: Base-Base interactions energy: -231.150 where: short stacking energy: -111.390 Base-Backbone interact. energy: -0.010 local terms energy: -111.215082 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -30.694 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: 258 Temperature: 1.000000 Total energy: -355.871958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.871958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.946391 (E_RNA) where: Base-Base interactions energy: -251.379 where: short stacking energy: -123.513 Base-Backbone interact. energy: -0.471 local terms energy: -104.096230 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -28.441 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: 258 Temperature: 1.050000 Total energy: -349.846805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.846805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.200985 (E_RNA) where: Base-Base interactions energy: -240.092 where: short stacking energy: -102.335 Base-Backbone interact. energy: -0.068 local terms energy: -110.040284 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -29.079 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: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -329.062523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.062523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.132585 (E_RNA) where: Base-Base interactions energy: -224.858 where: short stacking energy: -99.571 Base-Backbone interact. energy: 0.790 local terms energy: -105.064706 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -27.875 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: 258 Temperature: 1.150000 Total energy: -322.829609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.829609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.975187 (E_RNA) where: Base-Base interactions energy: -225.118 where: short stacking energy: -96.066 Base-Backbone interact. energy: -0.106 local terms energy: -97.751080 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -24.311 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: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -323.705927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.705927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.786261 (E_RNA) where: Base-Base interactions energy: -214.193 where: short stacking energy: -96.620 Base-Backbone interact. energy: -0.213 local terms energy: -109.380818 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -26.562 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: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -283.163801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.163801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.508759 (E_RNA) where: Base-Base interactions energy: -184.814 where: short stacking energy: -92.913 Base-Backbone interact. energy: -0.355 local terms energy: -98.340398 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -27.084 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -270.809136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.809136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.045930 (E_RNA) where: Base-Base interactions energy: -176.602 where: short stacking energy: -78.110 Base-Backbone interact. energy: -0.140 local terms energy: -94.303785 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -25.229 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: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -256.621186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.621186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.964727 (E_RNA) where: Base-Base interactions energy: -179.576 where: short stacking energy: -90.477 Base-Backbone interact. energy: -0.069 local terms energy: -77.319632 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -9.110 flat angles C4'-P-C4' energy: -12.874 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -25.008 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: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -361.834358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.834358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.901603 (E_RNA) where: Base-Base interactions energy: -241.777 where: short stacking energy: -118.988 Base-Backbone interact. energy: -0.006 local terms energy: -120.118405 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -351.816343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.816343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.974960 (E_RNA) where: Base-Base interactions energy: -241.835 where: short stacking energy: -117.700 Base-Backbone interact. energy: -0.874 local terms energy: -109.266131 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -29.449 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: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -347.035837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.035837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.226086 (E_RNA) where: Base-Base interactions energy: -234.192 where: short stacking energy: -115.470 Base-Backbone interact. energy: -0.018 local terms energy: -113.016163 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -33.476 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -339.249366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.249366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.246994 (E_RNA) where: Base-Base interactions energy: -221.703 where: short stacking energy: -107.438 Base-Backbone interact. energy: -0.274 local terms energy: -118.270365 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -32.720 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -338.110206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.110206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.465616 (E_RNA) where: Base-Base interactions energy: -220.682 where: short stacking energy: -106.447 Base-Backbone interact. energy: -0.011 local terms energy: -117.772999 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -33.760 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -326.188973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.188973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.303698 (E_RNA) where: Base-Base interactions energy: -222.418 where: short stacking energy: -97.843 Base-Backbone interact. energy: -0.035 local terms energy: -103.851004 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -26.348 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: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -309.688436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.688436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.764223 (E_RNA) where: Base-Base interactions energy: -207.445 where: short stacking energy: -95.432 Base-Backbone interact. energy: 0.043 local terms energy: -102.361839 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -25.666 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: 259 Temperature: 1.250000 Total energy: -293.551337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.551337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.737730 (E_RNA) where: Base-Base interactions energy: -191.332 where: short stacking energy: -85.657 Base-Backbone interact. energy: -0.321 local terms energy: -102.084562 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -24.030 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -284.311747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.311747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.392953 (E_RNA) where: Base-Base interactions energy: -187.531 where: short stacking energy: -86.196 Base-Backbone interact. energy: -0.008 local terms energy: -96.854096 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -21.627 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: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -266.825665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.825665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.953399 (E_RNA) where: Base-Base interactions energy: -178.887 where: short stacking energy: -87.027 Base-Backbone interact. energy: -0.088 local terms energy: -87.977716 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -20.201 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: 260 Temperature: 0.900000 Total energy: -364.061796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.061796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.421109 (E_RNA) where: Base-Base interactions energy: -245.987 where: short stacking energy: -119.748 Base-Backbone interact. energy: -0.003 local terms energy: -118.431174 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -31.912 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -346.215336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.215336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.271527 (E_RNA) where: Base-Base interactions energy: -246.208 where: short stacking energy: -113.501 Base-Backbone interact. energy: -0.249 local terms energy: -99.814019 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -24.043 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: 260 Temperature: 1.000000 Total energy: -352.871468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.871468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.042866 (E_RNA) where: Base-Base interactions energy: -241.231 where: short stacking energy: -121.482 Base-Backbone interact. energy: -0.068 local terms energy: -111.744398 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -33.157 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -343.764889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.764889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.764889 (E_RNA) where: Base-Base interactions energy: -228.261 where: short stacking energy: -112.012 Base-Backbone interact. energy: -0.315 local terms energy: -115.189066 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -30.061 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: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -320.143695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.143695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.295767 (E_RNA) where: Base-Base interactions energy: -219.720 where: short stacking energy: -107.591 Base-Backbone interact. energy: 0.087 local terms energy: -100.662510 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -325.336534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.336534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.530368 (E_RNA) where: Base-Base interactions energy: -227.579 where: short stacking energy: -95.414 Base-Backbone interact. energy: -0.893 local terms energy: -97.058549 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -23.132 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -305.982924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.982924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.415241 (E_RNA) where: Base-Base interactions energy: -210.696 where: short stacking energy: -97.644 Base-Backbone interact. energy: -0.780 local terms energy: -94.938877 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -26.695 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -285.713214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.713214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.737551 (E_RNA) where: Base-Base interactions energy: -186.233 where: short stacking energy: -91.655 Base-Backbone interact. energy: 1.081 local terms energy: -100.585841 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -21.463 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: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -266.408666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.408666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.629332 (E_RNA) where: Base-Base interactions energy: -176.312 where: short stacking energy: -79.390 Base-Backbone interact. energy: -0.356 local terms energy: -89.961565 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -18.276 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: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -286.552869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.552869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.992632 (E_RNA) where: Base-Base interactions energy: -190.361 where: short stacking energy: -99.234 Base-Backbone interact. energy: 0.263 local terms energy: -96.894549 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -32.003 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -360.327256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.327256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.349009 (E_RNA) where: Base-Base interactions energy: -247.080 where: short stacking energy: -112.490 Base-Backbone interact. energy: -0.214 local terms energy: -113.054560 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -24.582 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: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -351.356828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.356828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.375466 (E_RNA) where: Base-Base interactions energy: -237.569 where: short stacking energy: -115.875 Base-Backbone interact. energy: -0.010 local terms energy: -113.796822 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -32.317 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -332.296286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.296286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.345615 (E_RNA) where: Base-Base interactions energy: -226.876 where: short stacking energy: -106.462 Base-Backbone interact. energy: -0.162 local terms energy: -105.307442 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -26.948 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -331.881525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.881525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.108060 (E_RNA) where: Base-Base interactions energy: -220.127 where: short stacking energy: -102.825 Base-Backbone interact. energy: -0.161 local terms energy: -111.820264 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -29.206 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: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -338.880127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.880127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.131307 (E_RNA) where: Base-Base interactions energy: -227.018 where: short stacking energy: -109.953 Base-Backbone interact. energy: -0.009 local terms energy: -112.105120 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -31.553 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -330.342127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.342127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.590162 (E_RNA) where: Base-Base interactions energy: -220.473 where: short stacking energy: -104.507 Base-Backbone interact. energy: -0.380 local terms energy: -109.737385 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -28.079 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -320.144655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.144655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.463712 (E_RNA) where: Base-Base interactions energy: -226.203 where: short stacking energy: -101.717 Base-Backbone interact. energy: -0.015 local terms energy: -94.244850 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -24.453 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -278.991939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.991939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.005223 (E_RNA) where: Base-Base interactions energy: -195.182 where: short stacking energy: -92.885 Base-Backbone interact. energy: -0.121 local terms energy: -83.702641 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -6.540 tors. eta vs tors. theta energy: -21.967 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: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -269.630415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.630415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.115233 (E_RNA) where: Base-Base interactions energy: -177.647 where: short stacking energy: -84.015 Base-Backbone interact. energy: -0.128 local terms energy: -92.341082 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -21.962 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -253.373180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.373180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.493320 (E_RNA) where: Base-Base interactions energy: -168.837 where: short stacking energy: -79.155 Base-Backbone interact. energy: -0.134 local terms energy: -84.523196 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -13.833 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -22.126 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: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -370.077635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.077635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.171895 (E_RNA) where: Base-Base interactions energy: -254.035 where: short stacking energy: -120.918 Base-Backbone interact. energy: -0.577 local terms energy: -115.560434 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -35.384 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: 262 Temperature: 0.950000 Total energy: -344.969234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.969234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.087015 (E_RNA) where: Base-Base interactions energy: -226.915 where: short stacking energy: -102.670 Base-Backbone interact. energy: -0.025 local terms energy: -118.146402 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -28.233 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -348.029232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.029232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.133567 (E_RNA) where: Base-Base interactions energy: -235.402 where: short stacking energy: -117.105 Base-Backbone interact. energy: -0.169 local terms energy: -112.562667 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -32.985 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: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -344.500915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.500915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.961241 (E_RNA) where: Base-Base interactions energy: -229.035 where: short stacking energy: -114.107 Base-Backbone interact. energy: -0.049 local terms energy: -115.877771 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -31.046 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -349.666001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.666001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.442337 (E_RNA) where: Base-Base interactions energy: -234.160 where: short stacking energy: -115.797 Base-Backbone interact. energy: -0.242 local terms energy: -116.040662 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -345.133706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.133706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.324231 (E_RNA) where: Base-Base interactions energy: -232.822 where: short stacking energy: -118.628 Base-Backbone interact. energy: -0.055 local terms energy: -112.447220 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -334.556979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.556979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.589681 (E_RNA) where: Base-Base interactions energy: -222.255 where: short stacking energy: -106.038 Base-Backbone interact. energy: -0.429 local terms energy: -111.905633 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -33.917 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: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -274.158770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.158770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.417287 (E_RNA) where: Base-Base interactions energy: -180.892 where: short stacking energy: -85.149 Base-Backbone interact. energy: -0.156 local terms energy: -93.369992 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -13.921 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -19.509 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -264.927978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.927978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.064089 (E_RNA) where: Base-Base interactions energy: -177.001 where: short stacking energy: -80.316 Base-Backbone interact. energy: 1.338 local terms energy: -89.401173 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -18.094 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: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -272.192962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.192962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.440352 (E_RNA) where: Base-Base interactions energy: -178.037 where: short stacking energy: -95.049 Base-Backbone interact. energy: -0.010 local terms energy: -94.393500 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -26.070 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -364.222042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.222042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.472025 (E_RNA) where: Base-Base interactions energy: -244.122 where: short stacking energy: -114.717 Base-Backbone interact. energy: -0.072 local terms energy: -120.277643 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -32.534 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: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -346.790149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.790149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.830022 (E_RNA) where: Base-Base interactions energy: -237.601 where: short stacking energy: -108.092 Base-Backbone interact. energy: 0.012 local terms energy: -109.241299 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -29.886 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -350.408526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.408526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.414022 (E_RNA) where: Base-Base interactions energy: -241.855 where: short stacking energy: -115.104 Base-Backbone interact. energy: -0.101 local terms energy: -108.458528 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -32.759 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: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -341.054443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.054443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.286861 (E_RNA) where: Base-Base interactions energy: -228.745 where: short stacking energy: -108.513 Base-Backbone interact. energy: -0.023 local terms energy: -112.518847 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -28.706 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -329.771532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.771532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.953832 (E_RNA) where: Base-Base interactions energy: -221.461 where: short stacking energy: -106.087 Base-Backbone interact. energy: -0.168 local terms energy: -108.324868 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -30.489 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: 263 Temperature: 1.150000 Total energy: -330.600307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.600307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.653241 (E_RNA) where: Base-Base interactions energy: -226.208 where: short stacking energy: -109.724 Base-Backbone interact. energy: -0.183 local terms energy: -104.262007 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -22.366 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: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -314.381071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.381071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.659971 (E_RNA) where: Base-Base interactions energy: -214.658 where: short stacking energy: -102.658 Base-Backbone interact. energy: -0.182 local terms energy: -99.819580 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -28.288 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -297.118181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.118181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.405566 (E_RNA) where: Base-Base interactions energy: -193.040 where: short stacking energy: -91.485 Base-Backbone interact. energy: -0.229 local terms energy: -104.136722 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -21.741 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: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -288.193160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.193160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.279066 (E_RNA) where: Base-Base interactions energy: -197.311 where: short stacking energy: -96.300 Base-Backbone interact. energy: -0.079 local terms energy: -90.889348 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -9.662 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -27.218 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: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -255.999071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.999071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.266157 (E_RNA) where: Base-Base interactions energy: -166.628 where: short stacking energy: -72.248 Base-Backbone interact. energy: -0.205 local terms energy: -89.433300 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -15.770 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: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -359.985980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.985980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.024180 (E_RNA) where: Base-Base interactions energy: -253.317 where: short stacking energy: -115.448 Base-Backbone interact. energy: -0.293 local terms energy: -106.413234 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -30.131 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -348.706034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.706034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.792132 (E_RNA) where: Base-Base interactions energy: -240.247 where: short stacking energy: -99.130 Base-Backbone interact. energy: -0.125 local terms energy: -108.419705 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -24.892 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: 264 Temperature: 1.000000 Total energy: -349.634677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.634677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.671313 (E_RNA) where: Base-Base interactions energy: -238.332 where: short stacking energy: -117.628 Base-Backbone interact. energy: -0.184 local terms energy: -111.154980 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -33.607 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: 264 Temperature: 1.050000 Total energy: -343.750467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.750467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.826678 (E_RNA) where: Base-Base interactions energy: -232.668 where: short stacking energy: -109.205 Base-Backbone interact. energy: -0.746 local terms energy: -110.413310 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -25.992 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: 264 Temperature: 1.100000 Total energy: -327.853176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.853176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.059266 (E_RNA) where: Base-Base interactions energy: -228.957 where: short stacking energy: -108.466 Base-Backbone interact. energy: -0.004 local terms energy: -99.098567 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -29.912 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -319.300698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.300698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.660959 (E_RNA) where: Base-Base interactions energy: -219.056 where: short stacking energy: -103.226 Base-Backbone interact. energy: -0.321 local terms energy: -100.284377 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -26.576 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -321.138162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.138162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.171349 (E_RNA) where: Base-Base interactions energy: -219.710 where: short stacking energy: -106.175 Base-Backbone interact. energy: -0.143 local terms energy: -101.318058 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -31.427 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -288.838727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.838727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.968280 (E_RNA) where: Base-Base interactions energy: -193.329 where: short stacking energy: -92.123 Base-Backbone interact. energy: -0.585 local terms energy: -95.054716 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -25.659 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: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -291.384222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.384222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.579123 (E_RNA) where: Base-Base interactions energy: -199.532 where: short stacking energy: -96.546 Base-Backbone interact. energy: 0.254 local terms energy: -92.301034 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -23.124 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: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -285.898549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.898549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.959433 (E_RNA) where: Base-Base interactions energy: -197.149 where: short stacking energy: -96.613 Base-Backbone interact. energy: -0.409 local terms energy: -88.401540 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -28.765 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: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -351.831754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.831754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.852866 (E_RNA) where: Base-Base interactions energy: -243.720 where: short stacking energy: -115.832 Base-Backbone interact. energy: -0.052 local terms energy: -108.081094 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -32.034 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: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -354.205136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.205136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.265719 (E_RNA) where: Base-Base interactions energy: -236.393 where: short stacking energy: -117.237 Base-Backbone interact. energy: -0.131 local terms energy: -117.741532 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -32.284 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: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -349.313503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.313503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.435624 (E_RNA) where: Base-Base interactions energy: -237.471 where: short stacking energy: -117.515 Base-Backbone interact. energy: -0.045 local terms energy: -111.920208 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -34.974 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: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -337.234488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.234488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.270683 (E_RNA) where: Base-Base interactions energy: -238.723 where: short stacking energy: -120.210 Base-Backbone interact. energy: -0.006 local terms energy: -98.542313 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -30.873 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: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -324.125246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.125246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.207626 (E_RNA) where: Base-Base interactions energy: -233.803 where: short stacking energy: -111.524 Base-Backbone interact. energy: -0.004 local terms energy: -90.400055 where: bonds (distance) C4'-P energy: -11.938 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -29.221 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: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -329.815061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.815061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.856653 (E_RNA) where: Base-Base interactions energy: -217.940 where: short stacking energy: -104.800 Base-Backbone interact. energy: -0.317 local terms energy: -111.599098 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -31.330 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: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -303.554911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.554911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.691883 (E_RNA) where: Base-Base interactions energy: -209.489 where: short stacking energy: -93.359 Base-Backbone interact. energy: 0.803 local terms energy: -95.006157 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -26.015 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -273.308158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.308158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.508088 (E_RNA) where: Base-Base interactions energy: -185.077 where: short stacking energy: -87.470 Base-Backbone interact. energy: -0.109 local terms energy: -88.321995 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -15.200 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -265.396978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.396978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.640325 (E_RNA) where: Base-Base interactions energy: -180.918 where: short stacking energy: -87.337 Base-Backbone interact. energy: 1.708 local terms energy: -86.430231 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -20.618 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -260.799383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.799383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.358916 (E_RNA) where: Base-Base interactions energy: -188.782 where: short stacking energy: -88.111 Base-Backbone interact. energy: -0.170 local terms energy: -72.407521 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -18.073 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -360.713669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.713669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.941463 (E_RNA) where: Base-Base interactions energy: -243.546 where: short stacking energy: -122.548 Base-Backbone interact. energy: 0.168 local terms energy: -117.562971 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -34.246 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: 266 Temperature: 0.950000 Total energy: -344.299832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.299832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.369940 (E_RNA) where: Base-Base interactions energy: -233.393 where: short stacking energy: -111.459 Base-Backbone interact. energy: -0.002 local terms energy: -110.975410 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -27.780 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -353.883546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.883546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.119020 (E_RNA) where: Base-Base interactions energy: -244.214 where: short stacking energy: -120.557 Base-Backbone interact. energy: 0.159 local terms energy: -110.064024 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -35.004 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -339.713100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.713100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.984570 (E_RNA) where: Base-Base interactions energy: -230.668 where: short stacking energy: -113.930 Base-Backbone interact. energy: 0.165 local terms energy: -109.481757 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -31.815 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: 266 Temperature: 1.100000 Total energy: -327.010572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.010572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.080105 (E_RNA) where: Base-Base interactions energy: -223.277 where: short stacking energy: -103.156 Base-Backbone interact. energy: -0.352 local terms energy: -103.451213 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -26.301 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: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -323.739919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.739919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.764123 (E_RNA) where: Base-Base interactions energy: -225.236 where: short stacking energy: -104.330 Base-Backbone interact. energy: -0.022 local terms energy: -98.506617 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -30.957 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: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -269.341102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.341102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.479945 (E_RNA) where: Base-Base interactions energy: -179.444 where: short stacking energy: -82.157 Base-Backbone interact. energy: 0.495 local terms energy: -90.531464 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -20.776 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: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -284.725727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.725727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.740587 (E_RNA) where: Base-Base interactions energy: -186.465 where: short stacking energy: -80.048 Base-Backbone interact. energy: -0.943 local terms energy: -97.332411 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -22.464 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: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -297.108562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.108562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.701676 (E_RNA) where: Base-Base interactions energy: -203.701 where: short stacking energy: -94.426 Base-Backbone interact. energy: -0.099 local terms energy: -93.900993 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -25.724 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -260.676602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.676602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.839050 (E_RNA) where: Base-Base interactions energy: -174.065 where: short stacking energy: -84.701 Base-Backbone interact. energy: 0.908 local terms energy: -87.681969 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -24.109 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: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -355.500957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.500957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.580686 (E_RNA) where: Base-Base interactions energy: -246.434 where: short stacking energy: -118.335 Base-Backbone interact. energy: -0.730 local terms energy: -108.417149 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -30.397 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: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -360.072430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.072430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.190721 (E_RNA) where: Base-Base interactions energy: -248.542 where: short stacking energy: -121.692 Base-Backbone interact. energy: -0.003 local terms energy: -111.646248 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -35.628 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -345.902376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.902376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.085591 (E_RNA) where: Base-Base interactions energy: -228.357 where: short stacking energy: -110.756 Base-Backbone interact. energy: -0.179 local terms energy: -117.549087 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -31.952 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -313.379942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.379942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.460683 (E_RNA) where: Base-Base interactions energy: -205.049 where: short stacking energy: -100.343 Base-Backbone interact. energy: -0.272 local terms energy: -108.139910 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -25.752 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: 267 Temperature: 1.100000 Total energy: -333.603565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.603565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.986103 (E_RNA) where: Base-Base interactions energy: -217.669 where: short stacking energy: -107.135 Base-Backbone interact. energy: -0.093 local terms energy: -116.223916 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -29.978 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: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -319.372584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.372584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.720723 (E_RNA) where: Base-Base interactions energy: -221.851 where: short stacking energy: -103.175 Base-Backbone interact. energy: -0.014 local terms energy: -97.855609 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -25.279 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -291.729508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.729508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.876918 (E_RNA) where: Base-Base interactions energy: -213.844 where: short stacking energy: -89.822 Base-Backbone interact. energy: -0.870 local terms energy: -77.163251 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -16.461 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: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -299.969362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.969362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.026725 (E_RNA) where: Base-Base interactions energy: -206.483 where: short stacking energy: -89.230 Base-Backbone interact. energy: 0.950 local terms energy: -94.493490 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -23.334 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: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -271.395099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.395099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.445848 (E_RNA) where: Base-Base interactions energy: -171.441 where: short stacking energy: -74.349 Base-Backbone interact. energy: 1.435 local terms energy: -101.439826 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -21.918 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: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -252.963094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.963094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.028823 (E_RNA) where: Base-Base interactions energy: -172.520 where: short stacking energy: -72.279 Base-Backbone interact. energy: -0.011 local terms energy: -80.497174 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -7.213 tors. eta vs tors. theta energy: -21.074 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: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -356.942492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.942492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.965958 (E_RNA) where: Base-Base interactions energy: -242.331 where: short stacking energy: -118.994 Base-Backbone interact. energy: -0.027 local terms energy: -114.607218 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -30.869 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: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -353.885740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.885740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.954523 (E_RNA) where: Base-Base interactions energy: -238.288 where: short stacking energy: -118.645 Base-Backbone interact. energy: -0.009 local terms energy: -115.657093 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -30.641 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -327.176550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.176550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.204047 (E_RNA) where: Base-Base interactions energy: -213.079 where: short stacking energy: -113.809 Base-Backbone interact. energy: -0.044 local terms energy: -114.080892 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -32.751 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: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -346.209049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.209049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.687400 (E_RNA) where: Base-Base interactions energy: -236.602 where: short stacking energy: -121.327 Base-Backbone interact. energy: -0.034 local terms energy: -110.051609 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -325.405686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.405686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.502408 (E_RNA) where: Base-Base interactions energy: -222.545 where: short stacking energy: -111.899 Base-Backbone interact. energy: 3.637 local terms energy: -106.594175 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -30.097 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: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -293.730749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.730749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.754632 (E_RNA) where: Base-Base interactions energy: -198.359 where: short stacking energy: -94.229 Base-Backbone interact. energy: -0.008 local terms energy: -95.387257 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -23.450 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: 268 Temperature: 1.200000 Total energy: -308.215691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.215691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.340088 (E_RNA) where: Base-Base interactions energy: -218.852 where: short stacking energy: -104.937 Base-Backbone interact. energy: -0.240 local terms energy: -89.248418 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -25.572 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: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -293.333711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.333711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.498140 (E_RNA) where: Base-Base interactions energy: -206.800 where: short stacking energy: -93.657 Base-Backbone interact. energy: -0.029 local terms energy: -86.669084 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -23.424 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -297.548609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.548609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.693608 (E_RNA) where: Base-Base interactions energy: -201.806 where: short stacking energy: -88.848 Base-Backbone interact. energy: 1.147 local terms energy: -97.034381 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -20.838 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: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -268.953223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.953223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.965042 (E_RNA) where: Base-Base interactions energy: -183.609 where: short stacking energy: -91.176 Base-Backbone interact. energy: 3.957 local terms energy: -89.313065 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -6.196 tors. eta vs tors. theta energy: -23.626 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: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -359.557848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.557848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.700349 (E_RNA) where: Base-Base interactions energy: -247.878 where: short stacking energy: -117.981 Base-Backbone interact. energy: -0.013 local terms energy: -111.809612 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -32.569 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -354.196246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.196246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.400059 (E_RNA) where: Base-Base interactions energy: -248.059 where: short stacking energy: -109.077 Base-Backbone interact. energy: -0.410 local terms energy: -105.931050 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -30.838 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: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -340.403964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.403964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.739891 (E_RNA) where: Base-Base interactions energy: -225.065 where: short stacking energy: -108.922 Base-Backbone interact. energy: -0.046 local terms energy: -115.628932 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -31.377 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -327.373171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.373171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.492025 (E_RNA) where: Base-Base interactions energy: -227.834 where: short stacking energy: -98.952 Base-Backbone interact. energy: -0.573 local terms energy: -99.085386 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -27.517 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -326.825196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.825196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.149180 (E_RNA) where: Base-Base interactions energy: -228.092 where: short stacking energy: -109.529 Base-Backbone interact. energy: -0.232 local terms energy: -98.825412 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -28.887 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: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -334.159858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.159858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.345543 (E_RNA) where: Base-Base interactions energy: -224.145 where: short stacking energy: -104.428 Base-Backbone interact. energy: -0.001 local terms energy: -110.199553 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -31.568 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: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -291.981718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.981718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.981718 (E_RNA) where: Base-Base interactions energy: -198.783 where: short stacking energy: -96.476 Base-Backbone interact. energy: -0.149 local terms energy: -93.050089 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -25.653 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: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -294.309802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.309802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.502195 (E_RNA) where: Base-Base interactions energy: -202.274 where: short stacking energy: -95.258 Base-Backbone interact. energy: -0.220 local terms energy: -92.008118 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -21.275 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: 269 Temperature: 1.300000 Total energy: -264.329756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.329756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.458084 (E_RNA) where: Base-Base interactions energy: -166.278 where: short stacking energy: -78.530 Base-Backbone interact. energy: -0.327 local terms energy: -97.853204 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -18.563 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: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -274.798326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.798326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.292394 (E_RNA) where: Base-Base interactions energy: -186.387 where: short stacking energy: -89.163 Base-Backbone interact. energy: -0.153 local terms energy: -88.752072 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -19.769 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: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -366.051615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.051615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.488596 (E_RNA) where: Base-Base interactions energy: -247.140 where: short stacking energy: -114.936 Base-Backbone interact. energy: -0.034 local terms energy: -119.314567 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -34.947 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: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -354.186003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.186003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.290256 (E_RNA) where: Base-Base interactions energy: -238.279 where: short stacking energy: -106.916 Base-Backbone interact. energy: -0.003 local terms energy: -116.009214 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -31.274 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -350.512024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.512024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.810747 (E_RNA) where: Base-Base interactions energy: -237.966 where: short stacking energy: -108.485 Base-Backbone interact. energy: -0.167 local terms energy: -112.677826 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -32.209 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -345.357332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.357332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.578215 (E_RNA) where: Base-Base interactions energy: -235.314 where: short stacking energy: -118.306 Base-Backbone interact. energy: 0.405 local terms energy: -110.668804 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -29.759 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: 270 Temperature: 1.100000 Total energy: -329.088302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.088302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.120415 (E_RNA) where: Base-Base interactions energy: -216.776 where: short stacking energy: -100.379 Base-Backbone interact. energy: -0.354 local terms energy: -111.990110 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -26.707 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: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -332.193057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.193057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.382942 (E_RNA) where: Base-Base interactions energy: -222.316 where: short stacking energy: -107.750 Base-Backbone interact. energy: -0.005 local terms energy: -110.061676 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -29.441 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -286.437855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.437855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.724121 (E_RNA) where: Base-Base interactions energy: -199.084 where: short stacking energy: -84.172 Base-Backbone interact. energy: -0.401 local terms energy: -87.238378 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -20.008 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: 270 Temperature: 1.250000 Total energy: -313.312473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.312473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.514924 (E_RNA) where: Base-Base interactions energy: -218.093 where: short stacking energy: -100.207 Base-Backbone interact. energy: -0.006 local terms energy: -95.415506 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -29.347 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -284.754450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.754450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.893658 (E_RNA) where: Base-Base interactions energy: -192.921 where: short stacking energy: -89.666 Base-Backbone interact. energy: -0.016 local terms energy: -91.957381 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -23.101 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: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -255.456679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.456679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.495379 (E_RNA) where: Base-Base interactions energy: -168.924 where: short stacking energy: -77.321 Base-Backbone interact. energy: 1.167 local terms energy: -87.738977 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -18.748 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: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -364.669370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.669370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.747941 (E_RNA) where: Base-Base interactions energy: -248.260 where: short stacking energy: -120.604 Base-Backbone interact. energy: -0.131 local terms energy: -116.356942 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -32.957 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -351.821992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.821992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.927736 (E_RNA) where: Base-Base interactions energy: -238.184 where: short stacking energy: -107.076 Base-Backbone interact. energy: -0.094 local terms energy: -113.649132 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -28.912 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -355.190851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.190851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.323214 (E_RNA) where: Base-Base interactions energy: -243.490 where: short stacking energy: -119.860 Base-Backbone interact. energy: -0.013 local terms energy: -111.820535 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -32.489 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -329.717755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.717755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.402978 (E_RNA) where: Base-Base interactions energy: -226.256 where: short stacking energy: -96.681 Base-Backbone interact. energy: 2.920 local terms energy: -107.066702 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -28.091 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: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -333.899452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.899452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.901773 (E_RNA) where: Base-Base interactions energy: -228.801 where: short stacking energy: -108.944 Base-Backbone interact. energy: -0.027 local terms energy: -105.073788 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -31.181 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: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -305.378912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.378912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.582591 (E_RNA) where: Base-Base interactions energy: -206.080 where: short stacking energy: -89.557 Base-Backbone interact. energy: -0.234 local terms energy: -99.268171 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -25.976 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: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -318.399111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.399111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.460345 (E_RNA) where: Base-Base interactions energy: -219.524 where: short stacking energy: -96.939 Base-Backbone interact. energy: -0.427 local terms energy: -98.509486 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -23.282 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: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -273.334353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.334353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.651621 (E_RNA) where: Base-Base interactions energy: -178.212 where: short stacking energy: -89.998 Base-Backbone interact. energy: -0.006 local terms energy: -95.432954 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -23.889 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -297.540892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.540892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.744883 (E_RNA) where: Base-Base interactions energy: -204.957 where: short stacking energy: -93.356 Base-Backbone interact. energy: -0.046 local terms energy: -92.741602 where: bonds (distance) C4'-P energy: -10.259 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -25.528 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -263.517246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.517246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.820651 (E_RNA) where: Base-Base interactions energy: -178.813 where: short stacking energy: -85.717 Base-Backbone interact. energy: 0.048 local terms energy: -85.055108 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -20.450 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -363.353486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.353486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.468682 (E_RNA) where: Base-Base interactions energy: -245.074 where: short stacking energy: -105.519 Base-Backbone interact. energy: 0.028 local terms energy: -118.423254 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -30.775 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -364.233069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.233069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.306849 (E_RNA) where: Base-Base interactions energy: -253.172 where: short stacking energy: -122.593 Base-Backbone interact. energy: -0.025 local terms energy: -111.110402 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -35.103 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: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -341.951094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.951094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.968226 (E_RNA) where: Base-Base interactions energy: -232.418 where: short stacking energy: -105.874 Base-Backbone interact. energy: -0.728 local terms energy: -108.822571 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -27.684 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: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -336.890587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.890587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.915676 (E_RNA) where: Base-Base interactions energy: -226.408 where: short stacking energy: -110.233 Base-Backbone interact. energy: -0.056 local terms energy: -110.451662 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -34.112 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: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -343.353788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.353788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.399118 (E_RNA) where: Base-Base interactions energy: -237.990 where: short stacking energy: -118.365 Base-Backbone interact. energy: -0.010 local terms energy: -105.399764 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -34.289 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: 272 Temperature: 1.150000 Total energy: -315.022763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.022763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.085018 (E_RNA) where: Base-Base interactions energy: -211.789 where: short stacking energy: -97.116 Base-Backbone interact. energy: -0.055 local terms energy: -103.241063 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -30.183 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -292.666573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.666573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.823205 (E_RNA) where: Base-Base interactions energy: -201.759 where: short stacking energy: -98.902 Base-Backbone interact. energy: -0.002 local terms energy: -91.062445 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -6.850 tors. eta vs tors. theta energy: -26.356 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: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -322.516732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.516732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.601243 (E_RNA) where: Base-Base interactions energy: -219.082 where: short stacking energy: -102.429 Base-Backbone interact. energy: -0.104 local terms energy: -103.415105 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -26.624 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -293.905009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.905009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.931325 (E_RNA) where: Base-Base interactions energy: -205.160 where: short stacking energy: -86.250 Base-Backbone interact. energy: -0.129 local terms energy: -88.642292 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -14.183 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -5.904 tors. eta vs tors. theta energy: -25.685 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: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -267.917679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.917679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.930106 (E_RNA) where: Base-Base interactions energy: -187.820 where: short stacking energy: -82.436 Base-Backbone interact. energy: -0.297 local terms energy: -79.812527 where: bonds (distance) C4'-P energy: -11.356 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: -19.536 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: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -364.811200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.811200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.345768 (E_RNA) where: Base-Base interactions energy: -247.127 where: short stacking energy: -119.490 Base-Backbone interact. energy: -0.417 local terms energy: -117.801399 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -34.330 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: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -351.338865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.338865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.406900 (E_RNA) where: Base-Base interactions energy: -238.838 where: short stacking energy: -113.136 Base-Backbone interact. energy: -0.041 local terms energy: -112.528765 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -32.271 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -350.161378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.161378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.311126 (E_RNA) where: Base-Base interactions energy: -231.658 where: short stacking energy: -109.882 Base-Backbone interact. energy: -0.248 local terms energy: -118.404619 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -30.688 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -331.810732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.810732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.294698 (E_RNA) where: Base-Base interactions energy: -225.071 where: short stacking energy: -106.295 Base-Backbone interact. energy: -0.048 local terms energy: -107.175714 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -29.874 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: 273 Temperature: 1.100000 Total energy: -312.670084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.670084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.921097 (E_RNA) where: Base-Base interactions energy: -218.793 where: short stacking energy: -99.459 Base-Backbone interact. energy: -0.252 local terms energy: -93.876024 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -8.255 tors. eta vs tors. theta energy: -26.942 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -333.656759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.656759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.694743 (E_RNA) where: Base-Base interactions energy: -228.319 where: short stacking energy: -104.570 Base-Backbone interact. energy: -0.084 local terms energy: -105.292087 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -28.045 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -283.563646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.563646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.753141 (E_RNA) where: Base-Base interactions energy: -188.162 where: short stacking energy: -81.543 Base-Backbone interact. energy: -0.081 local terms energy: -95.509964 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -25.634 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: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -303.460888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.460888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.487225 (E_RNA) where: Base-Base interactions energy: -216.886 where: short stacking energy: -93.472 Base-Backbone interact. energy: 0.199 local terms energy: -86.799814 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -7.203 tors. eta vs tors. theta energy: -26.853 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: 273 Temperature: 1.300000 Total energy: -282.428987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.428987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.866648 (E_RNA) where: Base-Base interactions energy: -178.395 where: short stacking energy: -85.924 Base-Backbone interact. energy: -0.174 local terms energy: -104.298144 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -24.820 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -273.754278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.754278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.881471 (E_RNA) where: Base-Base interactions energy: -185.167 where: short stacking energy: -93.285 Base-Backbone interact. energy: -0.639 local terms energy: -88.075422 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -23.370 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -364.966780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.966780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.327088 (E_RNA) where: Base-Base interactions energy: -249.328 where: short stacking energy: -122.661 Base-Backbone interact. energy: -0.001 local terms energy: -115.998201 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -32.312 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -352.120009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.120009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.332731 (E_RNA) where: Base-Base interactions energy: -234.636 where: short stacking energy: -111.846 Base-Backbone interact. energy: -0.016 local terms energy: -117.680515 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -35.760 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -346.078665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.078665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.427685 (E_RNA) where: Base-Base interactions energy: -233.294 where: short stacking energy: -105.866 Base-Backbone interact. energy: -0.080 local terms energy: -113.053692 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -31.779 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -339.165403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.165403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.230418 (E_RNA) where: Base-Base interactions energy: -229.765 where: short stacking energy: -109.240 Base-Backbone interact. energy: -0.320 local terms energy: -109.145345 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -32.304 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -329.467817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.467817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.556712 (E_RNA) where: Base-Base interactions energy: -234.288 where: short stacking energy: -93.221 Base-Backbone interact. energy: -0.324 local terms energy: -94.944501 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -28.071 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -322.797104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.797104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.806798 (E_RNA) where: Base-Base interactions energy: -218.805 where: short stacking energy: -102.267 Base-Backbone interact. energy: -0.083 local terms energy: -103.917934 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -30.208 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: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -282.135165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.135165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.644270 (E_RNA) where: Base-Base interactions energy: -188.759 where: short stacking energy: -82.636 Base-Backbone interact. energy: 0.532 local terms energy: -94.416863 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: -22.683 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -271.191734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.191734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.206412 (E_RNA) where: Base-Base interactions energy: -178.904 where: short stacking energy: -76.940 Base-Backbone interact. energy: -0.596 local terms energy: -91.705982 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -20.645 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: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -262.047219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.047219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.426015 (E_RNA) where: Base-Base interactions energy: -184.480 where: short stacking energy: -82.802 Base-Backbone interact. energy: -0.547 local terms energy: -77.398374 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -11.781 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -5.589 tors. eta vs tors. theta energy: -19.834 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: 274 Temperature: 1.350000 Total energy: -251.252147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.252147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.359407 (E_RNA) where: Base-Base interactions energy: -179.191 where: short stacking energy: -79.192 Base-Backbone interact. energy: -0.266 local terms energy: -71.903090 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -13.258 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -17.019 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -361.674575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.674575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.805557 (E_RNA) where: Base-Base interactions energy: -245.763 where: short stacking energy: -128.079 Base-Backbone interact. energy: -0.004 local terms energy: -116.037895 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -355.335725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.335725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.466796 (E_RNA) where: Base-Base interactions energy: -243.180 where: short stacking energy: -103.238 Base-Backbone interact. energy: -0.149 local terms energy: -112.137603 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -30.270 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: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -338.067867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.067867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.095934 (E_RNA) where: Base-Base interactions energy: -230.774 where: short stacking energy: -103.841 Base-Backbone interact. energy: -0.050 local terms energy: -107.271965 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -27.497 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: 275 Temperature: 1.050000 Total energy: -336.850273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.850273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.947741 (E_RNA) where: Base-Base interactions energy: -239.678 where: short stacking energy: -117.189 Base-Backbone interact. energy: -0.229 local terms energy: -97.039875 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -12.671 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -30.937 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: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -340.363576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.363576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.601908 (E_RNA) where: Base-Base interactions energy: -228.051 where: short stacking energy: -112.555 Base-Backbone interact. energy: -0.003 local terms energy: -112.547963 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -31.671 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -327.937108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.937108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.073889 (E_RNA) where: Base-Base interactions energy: -216.213 where: short stacking energy: -105.081 Base-Backbone interact. energy: 0.703 local terms energy: -112.564261 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -33.885 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: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -270.489574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.489574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.558868 (E_RNA) where: Base-Base interactions energy: -180.012 where: short stacking energy: -75.339 Base-Backbone interact. energy: 0.351 local terms energy: -90.897764 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -12.519 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: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -261.100065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.100065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.259033 (E_RNA) where: Base-Base interactions energy: -181.035 where: short stacking energy: -78.634 Base-Backbone interact. energy: -0.579 local terms energy: -79.645195 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -14.892 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: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -278.659981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.659981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.688563 (E_RNA) where: Base-Base interactions energy: -195.971 where: short stacking energy: -82.380 Base-Backbone interact. energy: -0.982 local terms energy: -81.736315 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -10.997 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -20.346 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: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -254.474190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.474190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.580905 (E_RNA) where: Base-Base interactions energy: -177.678 where: short stacking energy: -78.896 Base-Backbone interact. energy: 1.261 local terms energy: -78.163572 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -17.509 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -359.416115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.416115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.426554 (E_RNA) where: Base-Base interactions energy: -248.448 where: short stacking energy: -116.149 Base-Backbone interact. energy: -0.123 local terms energy: -110.855560 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -28.862 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: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -357.094777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.094777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.224890 (E_RNA) where: Base-Base interactions energy: -241.484 where: short stacking energy: -117.943 Base-Backbone interact. energy: -0.454 local terms energy: -115.287271 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -32.435 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -342.702185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.702185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.858534 (E_RNA) where: Base-Base interactions energy: -237.225 where: short stacking energy: -119.310 Base-Backbone interact. energy: -0.391 local terms energy: -105.242746 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -33.206 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: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -323.990088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.990088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.175418 (E_RNA) where: Base-Base interactions energy: -225.302 where: short stacking energy: -100.284 Base-Backbone interact. energy: -0.022 local terms energy: -98.851175 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -22.488 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -338.027055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.027055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.135472 (E_RNA) where: Base-Base interactions energy: -238.160 where: short stacking energy: -115.016 Base-Backbone interact. energy: -0.142 local terms energy: -99.833501 where: bonds (distance) C4'-P energy: -12.366 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -30.004 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: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -323.421388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.421388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.542285 (E_RNA) where: Base-Base interactions energy: -210.811 where: short stacking energy: -98.455 Base-Backbone interact. energy: -0.217 local terms energy: -112.514933 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -25.333 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: 276 Temperature: 1.200000 Total energy: -283.315602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.315602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.376186 (E_RNA) where: Base-Base interactions energy: -183.617 where: short stacking energy: -90.099 Base-Backbone interact. energy: -0.167 local terms energy: -99.592411 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -21.966 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: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -273.040378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.040378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.045695 (E_RNA) where: Base-Base interactions energy: -184.591 where: short stacking energy: -85.026 Base-Backbone interact. energy: -0.549 local terms energy: -87.905639 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -14.450 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -18.523 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: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -255.826076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.826076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.187616 (E_RNA) where: Base-Base interactions energy: -167.354 where: short stacking energy: -80.018 Base-Backbone interact. energy: -0.673 local terms energy: -88.161201 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -14.963 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -267.517646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.517646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.642749 (E_RNA) where: Base-Base interactions energy: -176.210 where: short stacking energy: -79.629 Base-Backbone interact. energy: -0.464 local terms energy: -90.968946 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -17.400 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: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -356.580891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.580891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.806396 (E_RNA) where: Base-Base interactions energy: -241.251 where: short stacking energy: -111.736 Base-Backbone interact. energy: -0.579 local terms energy: -114.976451 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -28.691 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: 277 Temperature: 0.950000 Total energy: -361.006758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.006758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.083065 (E_RNA) where: Base-Base interactions energy: -248.469 where: short stacking energy: -124.195 Base-Backbone interact. energy: -0.050 local terms energy: -112.563404 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -34.821 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: 277 Temperature: 1.000000 Total energy: -327.776337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.776337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.897258 (E_RNA) where: Base-Base interactions energy: -224.495 where: short stacking energy: -118.531 Base-Backbone interact. energy: -0.103 local terms energy: -103.299456 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -29.119 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: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -342.512214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.512214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.614034 (E_RNA) where: Base-Base interactions energy: -229.550 where: short stacking energy: -110.433 Base-Backbone interact. energy: -0.047 local terms energy: -113.016749 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -31.743 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -314.690893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.690893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.801077 (E_RNA) where: Base-Base interactions energy: -209.645 where: short stacking energy: -110.535 Base-Backbone interact. energy: -0.004 local terms energy: -105.152335 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -27.018 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: 277 Temperature: 1.150000 Total energy: -310.780201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.780201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.940336 (E_RNA) where: Base-Base interactions energy: -209.843 where: short stacking energy: -100.336 Base-Backbone interact. energy: -0.912 local terms energy: -100.185124 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -29.454 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: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -284.199512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.199512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.376234 (E_RNA) where: Base-Base interactions energy: -191.960 where: short stacking energy: -93.323 Base-Backbone interact. energy: -0.280 local terms energy: -92.136330 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -18.039 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -260.412461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.412461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.563849 (E_RNA) where: Base-Base interactions energy: -184.856 where: short stacking energy: -83.360 Base-Backbone interact. energy: -0.543 local terms energy: -75.165707 where: bonds (distance) C4'-P energy: -8.336 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -15.731 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -269.086237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.086237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.148334 (E_RNA) where: Base-Base interactions energy: -192.557 where: short stacking energy: -82.867 Base-Backbone interact. energy: 0.371 local terms energy: -76.962602 where: bonds (distance) C4'-P energy: -11.413 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -19.038 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: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -273.525336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.525336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.574352 (E_RNA) where: Base-Base interactions energy: -180.649 where: short stacking energy: -90.566 Base-Backbone interact. energy: -0.129 local terms energy: -92.795971 where: bonds (distance) C4'-P energy: -10.008 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -32.025 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: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -361.573846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.573846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.609468 (E_RNA) where: Base-Base interactions energy: -239.638 where: short stacking energy: -113.773 Base-Backbone interact. energy: -0.022 local terms energy: -121.948778 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -31.343 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: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -348.867984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.867984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.903351 (E_RNA) where: Base-Base interactions energy: -245.683 where: short stacking energy: -112.054 Base-Backbone interact. energy: -0.022 local terms energy: -103.198111 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -31.108 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: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -341.241886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.241886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.307081 (E_RNA) where: Base-Base interactions energy: -234.435 where: short stacking energy: -113.904 Base-Backbone interact. energy: -0.003 local terms energy: -106.869322 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -33.731 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -331.741551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.741551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.774303 (E_RNA) where: Base-Base interactions energy: -217.027 where: short stacking energy: -111.856 Base-Backbone interact. energy: -0.632 local terms energy: -114.115774 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -30.611 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: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -344.798220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.798220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.838891 (E_RNA) where: Base-Base interactions energy: -233.223 where: short stacking energy: -113.030 Base-Backbone interact. energy: -0.006 local terms energy: -111.609937 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -32.162 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -315.950510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.950510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.010028 (E_RNA) where: Base-Base interactions energy: -209.579 where: short stacking energy: -102.799 Base-Backbone interact. energy: 0.032 local terms energy: -106.463255 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -30.993 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: 278 Temperature: 1.200000 Total energy: -274.916637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.916637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.023281 (E_RNA) where: Base-Base interactions energy: -186.366 where: short stacking energy: -81.525 Base-Backbone interact. energy: -0.123 local terms energy: -88.534729 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -20.592 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -283.417047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.417047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.483460 (E_RNA) where: Base-Base interactions energy: -191.865 where: short stacking energy: -94.815 Base-Backbone interact. energy: -0.005 local terms energy: -91.613141 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -25.654 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -280.328933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.328933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.328933 (E_RNA) where: Base-Base interactions energy: -182.862 where: short stacking energy: -85.762 Base-Backbone interact. energy: -0.356 local terms energy: -97.110798 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -18.224 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: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -263.537028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.537028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.726733 (E_RNA) where: Base-Base interactions energy: -171.292 where: short stacking energy: -73.098 Base-Backbone interact. energy: 0.406 local terms energy: -92.840491 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -19.072 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: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -361.652345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.652345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.652345 (E_RNA) where: Base-Base interactions energy: -245.516 where: short stacking energy: -122.769 Base-Backbone interact. energy: -0.218 local terms energy: -115.918245 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -33.285 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -362.565329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.565329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.977300 (E_RNA) where: Base-Base interactions energy: -240.649 where: short stacking energy: -116.418 Base-Backbone interact. energy: -0.033 local terms energy: -122.295399 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -345.890486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.890486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.917141 (E_RNA) where: Base-Base interactions energy: -235.131 where: short stacking energy: -109.804 Base-Backbone interact. energy: -0.009 local terms energy: -110.777443 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -32.541 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: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -340.066751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.066751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.154003 (E_RNA) where: Base-Base interactions energy: -224.830 where: short stacking energy: -103.624 Base-Backbone interact. energy: -0.163 local terms energy: -115.160221 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -31.719 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: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -331.606764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.606764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.746999 (E_RNA) where: Base-Base interactions energy: -232.058 where: short stacking energy: -101.705 Base-Backbone interact. energy: -0.038 local terms energy: -99.651005 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -15.577 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -25.997 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: 279 Temperature: 1.150000 Total energy: -313.806133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.806133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.925495 (E_RNA) where: Base-Base interactions energy: -213.315 where: short stacking energy: -106.571 Base-Backbone interact. energy: -0.019 local terms energy: -100.591468 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -30.487 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -281.943265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.943265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.367799 (E_RNA) where: Base-Base interactions energy: -189.798 where: short stacking energy: -87.079 Base-Backbone interact. energy: -0.460 local terms energy: -92.110360 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -21.239 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -270.557262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.557262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.579054 (E_RNA) where: Base-Base interactions energy: -181.399 where: short stacking energy: -83.645 Base-Backbone interact. energy: -0.115 local terms energy: -89.065186 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -22.304 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: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -278.453285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.453285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.642347 (E_RNA) where: Base-Base interactions energy: -186.451 where: short stacking energy: -90.225 Base-Backbone interact. energy: -0.714 local terms energy: -91.477671 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -25.901 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -263.126082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.126082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.138024 (E_RNA) where: Base-Base interactions energy: -177.439 where: short stacking energy: -74.143 Base-Backbone interact. energy: -0.833 local terms energy: -84.866331 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -14.442 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: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -366.223529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.223529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.451546 (E_RNA) where: Base-Base interactions energy: -244.346 where: short stacking energy: -123.823 Base-Backbone interact. energy: -0.011 local terms energy: -122.093745 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -34.301 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: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -355.499573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.499573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.813891 (E_RNA) where: Base-Base interactions energy: -240.901 where: short stacking energy: -115.169 Base-Backbone interact. energy: -0.032 local terms energy: -114.881286 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -33.385 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -352.680896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.680896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.688473 (E_RNA) where: Base-Base interactions energy: -237.161 where: short stacking energy: -114.256 Base-Backbone interact. energy: -0.103 local terms energy: -115.424176 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -31.244 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -340.394497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.394497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.812827 (E_RNA) where: Base-Base interactions energy: -226.823 where: short stacking energy: -101.396 Base-Backbone interact. energy: -0.078 local terms energy: -113.911891 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -31.241 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -336.861584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.861584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.117706 (E_RNA) where: Base-Base interactions energy: -233.810 where: short stacking energy: -109.135 Base-Backbone interact. energy: -0.391 local terms energy: -102.917389 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -28.503 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: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -308.093219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.093219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.210416 (E_RNA) where: Base-Base interactions energy: -199.518 where: short stacking energy: -93.973 Base-Backbone interact. energy: -0.240 local terms energy: -108.452827 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -27.456 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -298.609162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.609162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.728753 (E_RNA) where: Base-Base interactions energy: -197.952 where: short stacking energy: -99.247 Base-Backbone interact. energy: -0.338 local terms energy: -100.438112 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -29.106 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: 280 Temperature: 1.250000 Total energy: -280.565905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.565905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.743190 (E_RNA) where: Base-Base interactions energy: -190.398 where: short stacking energy: -82.965 Base-Backbone interact. energy: -0.317 local terms energy: -90.027907 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -18.124 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -260.044935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.044935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.251015 (E_RNA) where: Base-Base interactions energy: -170.783 where: short stacking energy: -73.305 Base-Backbone interact. energy: -0.118 local terms energy: -89.350187 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -20.409 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: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -270.338253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.338253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.473491 (E_RNA) where: Base-Base interactions energy: -183.795 where: short stacking energy: -85.855 Base-Backbone interact. energy: -0.207 local terms energy: -86.471038 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -7.363 tors. eta vs tors. theta energy: -20.640 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: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -364.904781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.904781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.904781 (E_RNA) where: Base-Base interactions energy: -248.171 where: short stacking energy: -120.135 Base-Backbone interact. energy: -0.289 local terms energy: -116.444060 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -34.123 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: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -351.738910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.738910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.798273 (E_RNA) where: Base-Base interactions energy: -240.220 where: short stacking energy: -109.524 Base-Backbone interact. energy: -0.213 local terms energy: -111.365605 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -28.548 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: 281 Temperature: 1.000000 Total energy: -354.828739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.828739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.834662 (E_RNA) where: Base-Base interactions energy: -233.694 where: short stacking energy: -111.620 Base-Backbone interact. energy: -0.051 local terms energy: -121.089095 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -32.430 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: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -340.181451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.181451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.374775 (E_RNA) where: Base-Base interactions energy: -226.090 where: short stacking energy: -103.140 Base-Backbone interact. energy: -0.319 local terms energy: -113.965746 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -33.783 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -335.861352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.861352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.865904 (E_RNA) where: Base-Base interactions energy: -227.837 where: short stacking energy: -105.250 Base-Backbone interact. energy: 0.125 local terms energy: -108.153646 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -28.900 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: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -323.022659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.022659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.108121 (E_RNA) where: Base-Base interactions energy: -218.362 where: short stacking energy: -99.206 Base-Backbone interact. energy: -0.110 local terms energy: -104.635794 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -24.938 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: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -294.259754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.259754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.313057 (E_RNA) where: Base-Base interactions energy: -203.269 where: short stacking energy: -94.072 Base-Backbone interact. energy: -0.112 local terms energy: -90.931177 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -18.820 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: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -289.027584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.027584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.081974 (E_RNA) where: Base-Base interactions energy: -186.752 where: short stacking energy: -79.820 Base-Backbone interact. energy: -0.105 local terms energy: -102.224787 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -18.922 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: 281 Temperature: 1.300000 Total energy: -266.796489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.796489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.851563 (E_RNA) where: Base-Base interactions energy: -181.002 where: short stacking energy: -82.405 Base-Backbone interact. energy: -0.775 local terms energy: -85.074682 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -11.328 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -17.911 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -275.528800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.528800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.535744 (E_RNA) where: Base-Base interactions energy: -194.683 where: short stacking energy: -91.727 Base-Backbone interact. energy: -0.293 local terms energy: -80.560018 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -11.855 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -24.296 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: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -355.056153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.056153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.153891 (E_RNA) where: Base-Base interactions energy: -240.403 where: short stacking energy: -119.287 Base-Backbone interact. energy: -0.112 local terms energy: -114.638569 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -30.251 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -356.354944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.354944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.534209 (E_RNA) where: Base-Base interactions energy: -245.364 where: short stacking energy: -114.239 Base-Backbone interact. energy: -0.012 local terms energy: -111.158111 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -32.078 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -342.548821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.548821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.583992 (E_RNA) where: Base-Base interactions energy: -236.272 where: short stacking energy: -116.269 Base-Backbone interact. energy: -0.003 local terms energy: -106.308997 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -29.585 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -344.071741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.071741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.139256 (E_RNA) where: Base-Base interactions energy: -248.259 where: short stacking energy: -104.380 Base-Backbone interact. energy: 0.098 local terms energy: -95.977702 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -27.384 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: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -297.655854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.655854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.719825 (E_RNA) where: Base-Base interactions energy: -201.148 where: short stacking energy: -82.404 Base-Backbone interact. energy: -1.058 local terms energy: -95.513408 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -23.009 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -327.902354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.902354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.361033 (E_RNA) where: Base-Base interactions energy: -230.230 where: short stacking energy: -112.624 Base-Backbone interact. energy: -0.012 local terms energy: -98.118489 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -27.030 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -288.211066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.211066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.259611 (E_RNA) where: Base-Base interactions energy: -191.035 where: short stacking energy: -96.563 Base-Backbone interact. energy: 0.811 local terms energy: -98.035721 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -23.897 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: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -276.896993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.896993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.028026 (E_RNA) where: Base-Base interactions energy: -187.317 where: short stacking energy: -87.846 Base-Backbone interact. energy: -0.078 local terms energy: -89.632618 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -22.865 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -293.638399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.638399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.645632 (E_RNA) where: Base-Base interactions energy: -206.201 where: short stacking energy: -88.340 Base-Backbone interact. energy: 0.142 local terms energy: -87.586710 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -23.977 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: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -274.268766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.268766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.397182 (E_RNA) where: Base-Base interactions energy: -182.068 where: short stacking energy: -95.538 Base-Backbone interact. energy: -0.420 local terms energy: -91.909451 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -22.916 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: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -360.172721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.172721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.332596 (E_RNA) where: Base-Base interactions energy: -246.162 where: short stacking energy: -121.908 Base-Backbone interact. energy: -0.262 local terms energy: -113.908732 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -30.040 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: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -351.049767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.049767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.361136 (E_RNA) where: Base-Base interactions energy: -237.095 where: short stacking energy: -113.563 Base-Backbone interact. energy: -0.022 local terms energy: -114.243179 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -31.357 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: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -347.714670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.714670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.831931 (E_RNA) where: Base-Base interactions energy: -238.767 where: short stacking energy: -109.654 Base-Backbone interact. energy: -0.698 local terms energy: -108.367168 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -30.831 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: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -337.982454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.982454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.239002 (E_RNA) where: Base-Base interactions energy: -230.560 where: short stacking energy: -110.563 Base-Backbone interact. energy: -0.214 local terms energy: -107.465349 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -30.778 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: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -325.925094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.925094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.109742 (E_RNA) where: Base-Base interactions energy: -235.800 where: short stacking energy: -109.810 Base-Backbone interact. energy: -0.006 local terms energy: -90.303310 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -27.268 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: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -289.501797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.501797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.806940 (E_RNA) where: Base-Base interactions energy: -191.019 where: short stacking energy: -92.459 Base-Backbone interact. energy: 0.621 local terms energy: -99.408970 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -22.559 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -301.363337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.363337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.577470 (E_RNA) where: Base-Base interactions energy: -203.441 where: short stacking energy: -103.344 Base-Backbone interact. energy: -0.244 local terms energy: -97.892827 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -29.039 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -294.248583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.248583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.494668 (E_RNA) where: Base-Base interactions energy: -211.670 where: short stacking energy: -109.206 Base-Backbone interact. energy: -0.112 local terms energy: -82.713137 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -25.101 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -269.853199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.853199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.066765 (E_RNA) where: Base-Base interactions energy: -185.961 where: short stacking energy: -84.714 Base-Backbone interact. energy: -0.246 local terms energy: -83.860320 where: bonds (distance) C4'-P energy: -12.780 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -19.670 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -299.133714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.133714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.357089 (E_RNA) where: Base-Base interactions energy: -203.120 where: short stacking energy: -91.386 Base-Backbone interact. energy: -0.099 local terms energy: -96.137191 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -28.077 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: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -357.214733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.214733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.639929 (E_RNA) where: Base-Base interactions energy: -240.142 where: short stacking energy: -115.609 Base-Backbone interact. energy: -0.106 local terms energy: -117.391654 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -29.259 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: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -357.985794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.985794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.993750 (E_RNA) where: Base-Base interactions energy: -240.684 where: short stacking energy: -117.066 Base-Backbone interact. energy: -0.009 local terms energy: -117.300319 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -31.042 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -345.293266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.293266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.733034 (E_RNA) where: Base-Base interactions energy: -235.715 where: short stacking energy: -114.271 Base-Backbone interact. energy: -0.089 local terms energy: -109.929188 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -30.670 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: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -327.653358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.653358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.307503 (E_RNA) where: Base-Base interactions energy: -223.142 where: short stacking energy: -94.586 Base-Backbone interact. energy: -0.477 local terms energy: -104.688758 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -26.112 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: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -325.413647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.413647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.655382 (E_RNA) where: Base-Base interactions energy: -222.018 where: short stacking energy: -97.988 Base-Backbone interact. energy: -0.121 local terms energy: -103.516678 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -28.444 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -302.073295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.073295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.103100 (E_RNA) where: Base-Base interactions energy: -197.120 where: short stacking energy: -96.989 Base-Backbone interact. energy: 1.619 local terms energy: -106.601875 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -23.100 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: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -291.383923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.383923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.447828 (E_RNA) where: Base-Base interactions energy: -204.434 where: short stacking energy: -96.028 Base-Backbone interact. energy: -0.236 local terms energy: -86.778593 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -23.114 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: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -321.496640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.496640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.008232 (E_RNA) where: Base-Base interactions energy: -217.067 where: short stacking energy: -102.870 Base-Backbone interact. energy: 1.735 local terms energy: -106.675973 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -32.857 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -280.316282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.316282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.469888 (E_RNA) where: Base-Base interactions energy: -192.486 where: short stacking energy: -75.597 Base-Backbone interact. energy: -0.732 local terms energy: -87.251409 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -18.081 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: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -272.914690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.914690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.923927 (E_RNA) where: Base-Base interactions energy: -191.692 where: short stacking energy: -86.604 Base-Backbone interact. energy: -0.459 local terms energy: -80.772931 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -18.619 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: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -361.338433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.338433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.459892 (E_RNA) where: Base-Base interactions energy: -247.926 where: short stacking energy: -114.830 Base-Backbone interact. energy: -0.015 local terms energy: -113.519636 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -30.367 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: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -356.360574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.360574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.690480 (E_RNA) where: Base-Base interactions energy: -238.996 where: short stacking energy: -118.878 Base-Backbone interact. energy: -0.002 local terms energy: -117.692669 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -32.303 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -351.260829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.260829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.296159 (E_RNA) where: Base-Base interactions energy: -236.407 where: short stacking energy: -112.858 Base-Backbone interact. energy: -0.001 local terms energy: -114.887719 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -33.992 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -331.485409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.485409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.701435 (E_RNA) where: Base-Base interactions energy: -228.085 where: short stacking energy: -107.043 Base-Backbone interact. energy: -0.030 local terms energy: -103.586131 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -29.832 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -324.187011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.187011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.351744 (E_RNA) where: Base-Base interactions energy: -220.452 where: short stacking energy: -105.873 Base-Backbone interact. energy: -0.247 local terms energy: -103.652799 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -29.173 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: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -281.687282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.687282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.756083 (E_RNA) where: Base-Base interactions energy: -190.911 where: short stacking energy: -91.700 Base-Backbone interact. energy: -0.046 local terms energy: -90.798951 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -23.476 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -285.617052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.617052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.874911 (E_RNA) where: Base-Base interactions energy: -187.792 where: short stacking energy: -87.246 Base-Backbone interact. energy: -0.354 local terms energy: -97.729498 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -18.910 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: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -312.555041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.555041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.562449 (E_RNA) where: Base-Base interactions energy: -214.479 where: short stacking energy: -98.605 Base-Backbone interact. energy: -0.125 local terms energy: -97.958151 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -31.494 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: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -278.924227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.924227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.979715 (E_RNA) where: Base-Base interactions energy: -185.117 where: short stacking energy: -79.829 Base-Backbone interact. energy: -0.310 local terms energy: -93.552381 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -24.058 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: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -262.896586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.896586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.953374 (E_RNA) where: Base-Base interactions energy: -180.046 where: short stacking energy: -74.530 Base-Backbone interact. energy: 2.229 local terms energy: -85.136561 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -18.650 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: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -361.584547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.584547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.001160 (E_RNA) where: Base-Base interactions energy: -242.636 where: short stacking energy: -125.226 Base-Backbone interact. energy: -0.124 local terms energy: -119.240297 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -33.741 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -354.097282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.097282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.191003 (E_RNA) where: Base-Base interactions energy: -244.067 where: short stacking energy: -117.751 Base-Backbone interact. energy: -0.063 local terms energy: -110.061675 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -32.012 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: 286 Temperature: 1.000000 Total energy: -334.452064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.452064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.457751 (E_RNA) where: Base-Base interactions energy: -228.625 where: short stacking energy: -95.813 Base-Backbone interact. energy: -0.081 local terms energy: -105.750906 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -25.038 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: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -338.748302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.748302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.042282 (E_RNA) where: Base-Base interactions energy: -231.302 where: short stacking energy: -112.809 Base-Backbone interact. energy: -0.027 local terms energy: -107.712984 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -32.250 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: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -331.218415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.218415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.403043 (E_RNA) where: Base-Base interactions energy: -238.376 where: short stacking energy: -106.007 Base-Backbone interact. energy: -0.233 local terms energy: -92.793528 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -29.727 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: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -329.143127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.143127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.348918 (E_RNA) where: Base-Base interactions energy: -220.416 where: short stacking energy: -102.967 Base-Backbone interact. energy: -0.022 local terms energy: -108.911069 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -30.164 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -289.060993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.060993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.128176 (E_RNA) where: Base-Base interactions energy: -187.643 where: short stacking energy: -90.754 Base-Backbone interact. energy: -0.016 local terms energy: -101.469292 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -22.196 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -285.309849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.309849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.309849 (E_RNA) where: Base-Base interactions energy: -192.693 where: short stacking energy: -78.865 Base-Backbone interact. energy: -0.107 local terms energy: -92.509335 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -23.977 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: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -267.764441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.764441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.045824 (E_RNA) where: Base-Base interactions energy: -178.816 where: short stacking energy: -75.987 Base-Backbone interact. energy: 0.173 local terms energy: -89.403342 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -22.089 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -275.240565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.240565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.537904 (E_RNA) where: Base-Base interactions energy: -185.595 where: short stacking energy: -100.443 Base-Backbone interact. energy: -0.170 local terms energy: -89.773135 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -26.106 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: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -367.227609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.227609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.284364 (E_RNA) where: Base-Base interactions energy: -246.510 where: short stacking energy: -120.678 Base-Backbone interact. energy: -0.030 local terms energy: -120.744968 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -33.992 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: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -358.002680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.002680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.119084 (E_RNA) where: Base-Base interactions energy: -246.591 where: short stacking energy: -115.880 Base-Backbone interact. energy: -0.434 local terms energy: -111.093383 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -33.322 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: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -350.321817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.321817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.606194 (E_RNA) where: Base-Base interactions energy: -236.949 where: short stacking energy: -110.217 Base-Backbone interact. energy: -0.028 local terms energy: -113.629421 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -32.894 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -335.844859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.844859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.036861 (E_RNA) where: Base-Base interactions energy: -218.104 where: short stacking energy: -96.245 Base-Backbone interact. energy: -0.006 local terms energy: -117.927090 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -32.207 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -331.790735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.790735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.936135 (E_RNA) where: Base-Base interactions energy: -218.671 where: short stacking energy: -95.924 Base-Backbone interact. energy: -1.141 local terms energy: -112.124408 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -29.491 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -317.840063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.840063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.933107 (E_RNA) where: Base-Base interactions energy: -214.445 where: short stacking energy: -99.024 Base-Backbone interact. energy: 0.835 local terms energy: -104.322290 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -26.072 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -325.297702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.297702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.378496 (E_RNA) where: Base-Base interactions energy: -221.757 where: short stacking energy: -102.853 Base-Backbone interact. energy: -0.258 local terms energy: -103.363500 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -29.831 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: 287 Temperature: 1.250000 Total energy: -279.829431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.829431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.020809 (E_RNA) where: Base-Base interactions energy: -194.531 where: short stacking energy: -85.646 Base-Backbone interact. energy: -0.214 local terms energy: -85.276433 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -12.664 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -21.981 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: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -297.994221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.994221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.282028 (E_RNA) where: Base-Base interactions energy: -204.960 where: short stacking energy: -88.275 Base-Backbone interact. energy: -0.020 local terms energy: -93.302076 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -26.399 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: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -284.610805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.610805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.677697 (E_RNA) where: Base-Base interactions energy: -181.221 where: short stacking energy: -86.901 Base-Backbone interact. energy: -0.605 local terms energy: -102.852333 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -26.548 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -357.801423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.801423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.844700 (E_RNA) where: Base-Base interactions energy: -237.470 where: short stacking energy: -114.636 Base-Backbone interact. energy: -0.049 local terms energy: -120.325468 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -344.496984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.496984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.608091 (E_RNA) where: Base-Base interactions energy: -233.565 where: short stacking energy: -111.772 Base-Backbone interact. energy: -0.010 local terms energy: -111.033131 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -32.055 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -352.199982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.199982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.297786 (E_RNA) where: Base-Base interactions energy: -235.277 where: short stacking energy: -109.010 Base-Backbone interact. energy: -0.079 local terms energy: -116.942310 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -29.395 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -339.947948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.947948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.141274 (E_RNA) where: Base-Base interactions energy: -226.946 where: short stacking energy: -113.343 Base-Backbone interact. energy: 0.061 local terms energy: -113.255763 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -31.688 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: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -298.029671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.029671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.090291 (E_RNA) where: Base-Base interactions energy: -205.943 where: short stacking energy: -99.675 Base-Backbone interact. energy: -0.101 local terms energy: -92.046420 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -22.006 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: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -329.455045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.455045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.525106 (E_RNA) where: Base-Base interactions energy: -234.616 where: short stacking energy: -110.231 Base-Backbone interact. energy: 3.021 local terms energy: -97.930122 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -14.911 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -27.064 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: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -328.887864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.887864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.971721 (E_RNA) where: Base-Base interactions energy: -226.110 where: short stacking energy: -105.376 Base-Backbone interact. energy: -0.005 local terms energy: -102.856795 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -32.063 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -288.976219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.976219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.197886 (E_RNA) where: Base-Base interactions energy: -191.980 where: short stacking energy: -90.211 Base-Backbone interact. energy: -0.114 local terms energy: -97.103658 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -24.688 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: 288 Temperature: 1.300000 Total energy: -285.299723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.299723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.747505 (E_RNA) where: Base-Base interactions energy: -197.582 where: short stacking energy: -79.490 Base-Backbone interact. energy: -0.106 local terms energy: -88.058686 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -12.165 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -22.987 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: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -283.769361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.769361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.769361 (E_RNA) where: Base-Base interactions energy: -192.571 where: short stacking energy: -89.948 Base-Backbone interact. energy: -0.217 local terms energy: -90.981751 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -12.425 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -24.655 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: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -363.321194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.321194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.554886 (E_RNA) where: Base-Base interactions energy: -249.122 where: short stacking energy: -123.428 Base-Backbone interact. energy: -0.021 local terms energy: -114.412658 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -35.547 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -358.217606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.217606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.292743 (E_RNA) where: Base-Base interactions energy: -247.461 where: short stacking energy: -115.754 Base-Backbone interact. energy: -0.002 local terms energy: -110.829654 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -33.318 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: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -341.487539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.487539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.505238 (E_RNA) where: Base-Base interactions energy: -233.225 where: short stacking energy: -112.017 Base-Backbone interact. energy: 0.100 local terms energy: -108.379816 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -30.400 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: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -345.264293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.264293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.313092 (E_RNA) where: Base-Base interactions energy: -245.895 where: short stacking energy: -119.485 Base-Backbone interact. energy: -0.061 local terms energy: -99.357871 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -32.461 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: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -327.809028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.809028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.488762 (E_RNA) where: Base-Base interactions energy: -229.195 where: short stacking energy: -104.283 Base-Backbone interact. energy: -0.128 local terms energy: -99.166054 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -24.096 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: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -327.482069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.482069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.720543 (E_RNA) where: Base-Base interactions energy: -219.350 where: short stacking energy: -103.408 Base-Backbone interact. energy: -0.378 local terms energy: -107.993153 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -29.369 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: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -314.045790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.045790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.325910 (E_RNA) where: Base-Base interactions energy: -212.894 where: short stacking energy: -102.089 Base-Backbone interact. energy: -0.085 local terms energy: -101.347462 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -27.933 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -275.324180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.324180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.583786 (E_RNA) where: Base-Base interactions energy: -188.524 where: short stacking energy: -78.768 Base-Backbone interact. energy: -0.495 local terms energy: -86.565182 where: bonds (distance) C4'-P energy: -12.636 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -16.514 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: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -274.171396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.171396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.229596 (E_RNA) where: Base-Base interactions energy: -176.401 where: short stacking energy: -79.875 Base-Backbone interact. energy: -0.292 local terms energy: -97.537366 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -23.308 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: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -266.871148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.871148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.940753 (E_RNA) where: Base-Base interactions energy: -186.309 where: short stacking energy: -87.508 Base-Backbone interact. energy: -0.540 local terms energy: -80.092219 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -14.980 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: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -357.777431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.777431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.023432 (E_RNA) where: Base-Base interactions energy: -239.500 where: short stacking energy: -112.894 Base-Backbone interact. energy: -0.065 local terms energy: -118.458530 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -31.051 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: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -357.425739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.425739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.578661 (E_RNA) where: Base-Base interactions energy: -240.722 where: short stacking energy: -109.653 Base-Backbone interact. energy: -0.049 local terms energy: -116.807637 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -352.165040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.165040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.349379 (E_RNA) where: Base-Base interactions energy: -239.228 where: short stacking energy: -112.563 Base-Backbone interact. energy: -0.077 local terms energy: -113.044715 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -33.002 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -338.874286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.874286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.348830 (E_RNA) where: Base-Base interactions energy: -233.646 where: short stacking energy: -110.371 Base-Backbone interact. energy: -0.019 local terms energy: -105.683792 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -29.235 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -333.945995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.945995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.124221 (E_RNA) where: Base-Base interactions energy: -227.853 where: short stacking energy: -113.361 Base-Backbone interact. energy: -0.227 local terms energy: -106.043589 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -33.599 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -307.772695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.772695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.834036 (E_RNA) where: Base-Base interactions energy: -211.561 where: short stacking energy: -91.864 Base-Backbone interact. energy: -0.217 local terms energy: -96.055400 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -27.316 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: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -332.523617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.523617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.650879 (E_RNA) where: Base-Base interactions energy: -226.141 where: short stacking energy: -96.423 Base-Backbone interact. energy: -0.677 local terms energy: -105.833055 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -27.699 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -281.526532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.526532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.618445 (E_RNA) where: Base-Base interactions energy: -187.544 where: short stacking energy: -84.489 Base-Backbone interact. energy: -0.099 local terms energy: -93.975099 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -20.053 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: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -269.080545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.080545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.177031 (E_RNA) where: Base-Base interactions energy: -184.199 where: short stacking energy: -78.656 Base-Backbone interact. energy: 0.430 local terms energy: -85.408383 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -20.776 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: 290 Temperature: 1.350000 Total energy: -254.300209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.300209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.390886 (E_RNA) where: Base-Base interactions energy: -161.539 where: short stacking energy: -69.568 Base-Backbone interact. energy: -0.524 local terms energy: -92.327130 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -13.085 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: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -355.587083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.587083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.605983 (E_RNA) where: Base-Base interactions energy: -238.706 where: short stacking energy: -117.659 Base-Backbone interact. energy: -0.055 local terms energy: -116.844387 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -31.265 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -348.001414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.001414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.149030 (E_RNA) where: Base-Base interactions energy: -228.334 where: short stacking energy: -109.067 Base-Backbone interact. energy: -0.205 local terms energy: -119.609779 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -350.776781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.776781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.830805 (E_RNA) where: Base-Base interactions energy: -239.930 where: short stacking energy: -122.398 Base-Backbone interact. energy: -0.008 local terms energy: -110.892864 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -34.193 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -331.605877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.605877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.022616 (E_RNA) where: Base-Base interactions energy: -227.882 where: short stacking energy: -103.841 Base-Backbone interact. energy: -0.408 local terms energy: -103.732850 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -28.575 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: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -339.472284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.472284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.875131 (E_RNA) where: Base-Base interactions energy: -224.067 where: short stacking energy: -102.425 Base-Backbone interact. energy: -0.010 local terms energy: -115.799052 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -27.008 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -308.739905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.739905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.101747 (E_RNA) where: Base-Base interactions energy: -207.407 where: short stacking energy: -104.019 Base-Backbone interact. energy: 0.138 local terms energy: -101.832286 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -26.546 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: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -332.177777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.177777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.582217 (E_RNA) where: Base-Base interactions energy: -227.203 where: short stacking energy: -103.262 Base-Backbone interact. energy: 1.299 local terms energy: -106.677576 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -31.089 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: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -301.836269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.836269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.007820 (E_RNA) where: Base-Base interactions energy: -210.648 where: short stacking energy: -93.947 Base-Backbone interact. energy: -0.047 local terms energy: -91.313010 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -26.235 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -275.414968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.414968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.414968 (E_RNA) where: Base-Base interactions energy: -182.801 where: short stacking energy: -78.043 Base-Backbone interact. energy: -1.459 local terms energy: -91.155431 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -18.325 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: 291 Temperature: 1.350000 Total energy: -256.357163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.357163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.398857 (E_RNA) where: Base-Base interactions energy: -173.804 where: short stacking energy: -83.722 Base-Backbone interact. energy: 0.188 local terms energy: -82.783045 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -17.312 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -353.677157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.677157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.693742 (E_RNA) where: Base-Base interactions energy: -243.117 where: short stacking energy: -116.940 Base-Backbone interact. energy: -0.042 local terms energy: -110.534483 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -28.232 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: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -344.896404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.896404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.011974 (E_RNA) where: Base-Base interactions energy: -231.384 where: short stacking energy: -108.650 Base-Backbone interact. energy: -0.003 local terms energy: -113.625594 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -30.765 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: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -330.541161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.541161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.578267 (E_RNA) where: Base-Base interactions energy: -225.754 where: short stacking energy: -107.374 Base-Backbone interact. energy: 0.217 local terms energy: -105.041475 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -30.778 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: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -339.182648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.182648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.229379 (E_RNA) where: Base-Base interactions energy: -231.040 where: short stacking energy: -105.324 Base-Backbone interact. energy: -0.084 local terms energy: -108.104738 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -30.247 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: 292 Temperature: 1.100000 Total energy: -330.406805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.406805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.522946 (E_RNA) where: Base-Base interactions energy: -222.256 where: short stacking energy: -101.738 Base-Backbone interact. energy: -0.100 local terms energy: -108.167058 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -25.788 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: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -322.138188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.138188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.651448 (E_RNA) where: Base-Base interactions energy: -219.352 where: short stacking energy: -100.401 Base-Backbone interact. energy: -0.096 local terms energy: -103.203121 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -26.843 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -291.251195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.251195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.426900 (E_RNA) where: Base-Base interactions energy: -202.101 where: short stacking energy: -89.830 Base-Backbone interact. energy: -0.292 local terms energy: -89.034236 where: bonds (distance) C4'-P energy: -12.379 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -23.426 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: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -265.927472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.927472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.332784 (E_RNA) where: Base-Base interactions energy: -174.679 where: short stacking energy: -80.138 Base-Backbone interact. energy: -0.899 local terms energy: -90.755151 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -20.091 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: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -305.610129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.610129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.870203 (E_RNA) where: Base-Base interactions energy: -210.322 where: short stacking energy: -91.661 Base-Backbone interact. energy: 1.217 local terms energy: -96.765702 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -25.499 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -256.366236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.366236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.483389 (E_RNA) where: Base-Base interactions energy: -170.819 where: short stacking energy: -75.745 Base-Backbone interact. energy: -0.525 local terms energy: -85.139764 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -10.715 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -18.591 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: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -349.435067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.435067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.449364 (E_RNA) where: Base-Base interactions energy: -232.103 where: short stacking energy: -103.381 Base-Backbone interact. energy: -0.591 local terms energy: -116.755522 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -26.693 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -346.020502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.020502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.020502 (E_RNA) where: Base-Base interactions energy: -244.207 where: short stacking energy: -113.501 Base-Backbone interact. energy: -0.047 local terms energy: -101.766340 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -30.470 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: 293 Temperature: 1.000000 Total energy: -341.088466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.088466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.088466 (E_RNA) where: Base-Base interactions energy: -222.416 where: short stacking energy: -110.924 Base-Backbone interact. energy: -0.041 local terms energy: -118.631252 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -36.570 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: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -337.602787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.602787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.964872 (E_RNA) where: Base-Base interactions energy: -232.258 where: short stacking energy: -109.235 Base-Backbone interact. energy: -0.009 local terms energy: -105.698118 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -6.936 tors. eta vs tors. theta energy: -31.867 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -331.441168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.441168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.738657 (E_RNA) where: Base-Base interactions energy: -229.321 where: short stacking energy: -110.423 Base-Backbone interact. energy: -0.052 local terms energy: -102.365978 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -28.358 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: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -313.672832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.672832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.870549 (E_RNA) where: Base-Base interactions energy: -218.825 where: short stacking energy: -103.312 Base-Backbone interact. energy: -0.694 local terms energy: -94.351481 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -27.669 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -300.477322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.477322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.752815 (E_RNA) where: Base-Base interactions energy: -210.526 where: short stacking energy: -98.671 Base-Backbone interact. energy: -0.403 local terms energy: -89.823609 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -27.683 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -294.870549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.870549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.092392 (E_RNA) where: Base-Base interactions energy: -201.640 where: short stacking energy: -89.234 Base-Backbone interact. energy: -0.754 local terms energy: -92.699023 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -19.205 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -262.142568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.142568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.382448 (E_RNA) where: Base-Base interactions energy: -175.184 where: short stacking energy: -78.399 Base-Backbone interact. energy: -0.684 local terms energy: -86.514003 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -12.877 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: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -267.348193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.348193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.983674 (E_RNA) where: Base-Base interactions energy: -194.739 where: short stacking energy: -82.469 Base-Backbone interact. energy: -0.395 local terms energy: -72.849268 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -13.277 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -15.561 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -356.060979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.060979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.098802 (E_RNA) where: Base-Base interactions energy: -243.234 where: short stacking energy: -116.333 Base-Backbone interact. energy: -0.774 local terms energy: -112.090561 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -335.637501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.637501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.662913 (E_RNA) where: Base-Base interactions energy: -228.934 where: short stacking energy: -106.056 Base-Backbone interact. energy: -0.092 local terms energy: -106.636109 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -25.046 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: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -338.186919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.186919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.285957 (E_RNA) where: Base-Base interactions energy: -234.059 where: short stacking energy: -109.436 Base-Backbone interact. energy: -0.468 local terms energy: -103.759106 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -30.743 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -335.040555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.040555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.106470 (E_RNA) where: Base-Base interactions energy: -231.611 where: short stacking energy: -108.291 Base-Backbone interact. energy: -0.002 local terms energy: -103.493191 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -24.643 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: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -325.943523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.943523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.268135 (E_RNA) where: Base-Base interactions energy: -221.295 where: short stacking energy: -97.024 Base-Backbone interact. energy: -0.020 local terms energy: -104.953710 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -25.652 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: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -308.839489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.839489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.891226 (E_RNA) where: Base-Base interactions energy: -208.008 where: short stacking energy: -96.125 Base-Backbone interact. energy: -0.430 local terms energy: -100.453852 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -24.999 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: 294 Temperature: 1.200000 Total energy: -301.302703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.302703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.323738 (E_RNA) where: Base-Base interactions energy: -210.475 where: short stacking energy: -95.618 Base-Backbone interact. energy: -0.106 local terms energy: -90.742750 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -23.243 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: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -309.756645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.756645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.795016 (E_RNA) where: Base-Base interactions energy: -214.766 where: short stacking energy: -99.024 Base-Backbone interact. energy: -0.212 local terms energy: -94.817231 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -9.895 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -27.633 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: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -283.163540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.163540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.497728 (E_RNA) where: Base-Base interactions energy: -187.362 where: short stacking energy: -86.084 Base-Backbone interact. energy: -0.308 local terms energy: -95.827298 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -22.622 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: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -258.192608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.192608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.529864 (E_RNA) where: Base-Base interactions energy: -175.617 where: short stacking energy: -78.401 Base-Backbone interact. energy: -0.155 local terms energy: -82.758410 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -15.373 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: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -346.112460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.112460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.338007 (E_RNA) where: Base-Base interactions energy: -240.575 where: short stacking energy: -114.052 Base-Backbone interact. energy: -0.001 local terms energy: -105.761728 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -27.280 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -354.169078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.169078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.215532 (E_RNA) where: Base-Base interactions energy: -246.165 where: short stacking energy: -107.682 Base-Backbone interact. energy: -0.160 local terms energy: -107.890191 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -29.139 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: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -338.266649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.266649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.386495 (E_RNA) where: Base-Base interactions energy: -229.721 where: short stacking energy: -108.693 Base-Backbone interact. energy: -0.382 local terms energy: -108.283431 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -28.580 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: 295 Temperature: 1.050000 Total energy: -334.508772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.508772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.098814 (E_RNA) where: Base-Base interactions energy: -220.090 where: short stacking energy: -103.724 Base-Backbone interact. energy: 0.056 local terms energy: -115.064751 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -28.967 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -336.046782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.046782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.081986 (E_RNA) where: Base-Base interactions energy: -238.896 where: short stacking energy: -101.605 Base-Backbone interact. energy: 0.295 local terms energy: -97.480670 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -25.091 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: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -325.257305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.257305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.540610 (E_RNA) where: Base-Base interactions energy: -223.412 where: short stacking energy: -103.160 Base-Backbone interact. energy: -0.004 local terms energy: -102.124622 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -27.132 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: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -310.859760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.859760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.925391 (E_RNA) where: Base-Base interactions energy: -214.247 where: short stacking energy: -100.867 Base-Backbone interact. energy: -0.166 local terms energy: -96.512490 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -24.251 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: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -311.084691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.084691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.295351 (E_RNA) where: Base-Base interactions energy: -205.659 where: short stacking energy: -95.656 Base-Backbone interact. energy: -0.211 local terms energy: -105.424672 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -306.817802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.817802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.293475 (E_RNA) where: Base-Base interactions energy: -211.925 where: short stacking energy: -98.501 Base-Backbone interact. energy: -0.268 local terms energy: -95.100378 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -6.471 tors. eta vs tors. theta energy: -29.390 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: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -265.643913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.643913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.754997 (E_RNA) where: Base-Base interactions energy: -179.832 where: short stacking energy: -88.396 Base-Backbone interact. energy: -0.032 local terms energy: -85.890981 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -19.807 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: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -355.127129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.127129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.403815 (E_RNA) where: Base-Base interactions energy: -235.166 where: short stacking energy: -116.888 Base-Backbone interact. energy: -0.010 local terms energy: -120.227688 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -34.205 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -351.559133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.559133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.900868 (E_RNA) where: Base-Base interactions energy: -235.319 where: short stacking energy: -118.236 Base-Backbone interact. energy: -0.245 local terms energy: -116.337593 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -333.859903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.859903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.040987 (E_RNA) where: Base-Base interactions energy: -228.605 where: short stacking energy: -105.624 Base-Backbone interact. energy: 0.269 local terms energy: -105.705785 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -28.424 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: 296 Temperature: 1.050000 Total energy: -333.911070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.911070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.099928 (E_RNA) where: Base-Base interactions energy: -229.539 where: short stacking energy: -113.180 Base-Backbone interact. energy: -0.041 local terms energy: -104.520305 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -28.238 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: 296 Temperature: 1.100000 Total energy: -330.742711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.742711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.491407 (E_RNA) where: Base-Base interactions energy: -231.582 where: short stacking energy: -107.957 Base-Backbone interact. energy: -0.108 local terms energy: -99.801072 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -29.604 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -333.031531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.031531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.632104 (E_RNA) where: Base-Base interactions energy: -231.712 where: short stacking energy: -98.999 Base-Backbone interact. energy: 0.176 local terms energy: -102.095372 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -32.940 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -307.551711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.551711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.804386 (E_RNA) where: Base-Base interactions energy: -211.631 where: short stacking energy: -93.892 Base-Backbone interact. energy: -0.199 local terms energy: -95.975136 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -25.226 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -281.614951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.614951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.748197 (E_RNA) where: Base-Base interactions energy: -189.049 where: short stacking energy: -87.189 Base-Backbone interact. energy: 0.409 local terms energy: -93.108120 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -21.146 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: 296 Temperature: 1.300000 Total energy: -291.835042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.835042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.859732 (E_RNA) where: Base-Base interactions energy: -200.771 where: short stacking energy: -92.268 Base-Backbone interact. energy: -0.640 local terms energy: -90.447950 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -26.289 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: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -281.063402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.063402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.527281 (E_RNA) where: Base-Base interactions energy: -181.221 where: short stacking energy: -85.721 Base-Backbone interact. energy: -0.596 local terms energy: -99.709952 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -20.734 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -361.381409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.381409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.500493 (E_RNA) where: Base-Base interactions energy: -242.946 where: short stacking energy: -120.254 Base-Backbone interact. energy: -0.011 local terms energy: -118.544258 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -35.183 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: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -352.776679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.776679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.788374 (E_RNA) where: Base-Base interactions energy: -239.087 where: short stacking energy: -110.522 Base-Backbone interact. energy: -0.010 local terms energy: -113.691863 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -31.481 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: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -342.917340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.917340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.158281 (E_RNA) where: Base-Base interactions energy: -231.977 where: short stacking energy: -111.358 Base-Backbone interact. energy: 0.060 local terms energy: -111.242063 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -27.652 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: 297 Temperature: 1.050000 Total energy: -347.214841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.214841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.468580 (E_RNA) where: Base-Base interactions energy: -235.029 where: short stacking energy: -114.512 Base-Backbone interact. energy: -0.617 local terms energy: -111.823491 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -31.922 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -337.378090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.378090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.378090 (E_RNA) where: Base-Base interactions energy: -238.516 where: short stacking energy: -106.016 Base-Backbone interact. energy: -0.349 local terms energy: -98.513244 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -25.283 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: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -331.870230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.870230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.079073 (E_RNA) where: Base-Base interactions energy: -220.836 where: short stacking energy: -96.694 Base-Backbone interact. energy: -0.072 local terms energy: -111.170851 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -29.768 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: 297 Temperature: 1.200000 Total energy: -293.307896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.307896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.310706 (E_RNA) where: Base-Base interactions energy: -199.947 where: short stacking energy: -101.922 Base-Backbone interact. energy: -0.267 local terms energy: -93.097099 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -23.298 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: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -282.495618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.495618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.586427 (E_RNA) where: Base-Base interactions energy: -190.641 where: short stacking energy: -77.183 Base-Backbone interact. energy: -0.155 local terms energy: -91.790388 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -20.448 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -271.773556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.773556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.086703 (E_RNA) where: Base-Base interactions energy: -176.836 where: short stacking energy: -77.670 Base-Backbone interact. energy: -0.096 local terms energy: -95.154261 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -19.565 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -261.101215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.101215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.211840 (E_RNA) where: Base-Base interactions energy: -168.470 where: short stacking energy: -77.621 Base-Backbone interact. energy: -0.135 local terms energy: -92.606909 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -22.547 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: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -361.104830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.104830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.114667 (E_RNA) where: Base-Base interactions energy: -241.013 where: short stacking energy: -120.811 Base-Backbone interact. energy: -0.171 local terms energy: -119.930953 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -33.905 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: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -357.438962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.438962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.764185 (E_RNA) where: Base-Base interactions energy: -243.734 where: short stacking energy: -116.748 Base-Backbone interact. energy: -0.001 local terms energy: -114.029256 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -31.933 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -343.873812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.873812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.873812 (E_RNA) where: Base-Base interactions energy: -231.580 where: short stacking energy: -110.753 Base-Backbone interact. energy: -0.031 local terms energy: -112.263046 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -29.783 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: 298 Temperature: 1.050000 Total energy: -324.571658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.571658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.623140 (E_RNA) where: Base-Base interactions energy: -218.741 where: short stacking energy: -89.972 Base-Backbone interact. energy: -0.207 local terms energy: -105.675149 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -26.735 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: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -320.438606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.438606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.812753 (E_RNA) where: Base-Base interactions energy: -220.063 where: short stacking energy: -108.345 Base-Backbone interact. energy: -0.090 local terms energy: -100.659706 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -27.996 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: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -309.017151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.017151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.101803 (E_RNA) where: Base-Base interactions energy: -209.489 where: short stacking energy: -91.564 Base-Backbone interact. energy: -0.031 local terms energy: -99.581941 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -21.660 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: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -309.952451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.952451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.045060 (E_RNA) where: Base-Base interactions energy: -214.875 where: short stacking energy: -91.359 Base-Backbone interact. energy: 0.302 local terms energy: -95.472278 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -19.592 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: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -271.101781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.101781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.249383 (E_RNA) where: Base-Base interactions energy: -181.283 where: short stacking energy: -87.541 Base-Backbone interact. energy: -0.183 local terms energy: -89.784158 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -17.073 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: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -287.239816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.239816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.399811 (E_RNA) where: Base-Base interactions energy: -182.431 where: short stacking energy: -89.882 Base-Backbone interact. energy: -0.075 local terms energy: -104.894380 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -26.749 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: 298 Temperature: 1.350000 Total energy: -261.076138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.076138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.339913 (E_RNA) where: Base-Base interactions energy: -172.423 where: short stacking energy: -72.580 Base-Backbone interact. energy: -0.189 local terms energy: -88.728095 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -19.673 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: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -368.744056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.744056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.808917 (E_RNA) where: Base-Base interactions energy: -245.955 where: short stacking energy: -121.461 Base-Backbone interact. energy: -0.005 local terms energy: -122.848959 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -33.925 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: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -364.104123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.104123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.111087 (E_RNA) where: Base-Base interactions energy: -249.124 where: short stacking energy: -114.744 Base-Backbone interact. energy: -0.009 local terms energy: -114.978099 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -32.578 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: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -348.423851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.423851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.427950 (E_RNA) where: Base-Base interactions energy: -237.957 where: short stacking energy: -111.410 Base-Backbone interact. energy: -0.187 local terms energy: -110.283712 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -31.182 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: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -339.379964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.379964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.529581 (E_RNA) where: Base-Base interactions energy: -229.351 where: short stacking energy: -115.468 Base-Backbone interact. energy: -0.159 local terms energy: -110.019043 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -31.610 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -333.791684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.791684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.796773 (E_RNA) where: Base-Base interactions energy: -223.930 where: short stacking energy: -93.625 Base-Backbone interact. energy: -0.149 local terms energy: -109.716980 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -27.499 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: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -328.373167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.373167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.486482 (E_RNA) where: Base-Base interactions energy: -225.118 where: short stacking energy: -107.898 Base-Backbone interact. energy: -0.227 local terms energy: -103.142227 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -26.757 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: 299 Temperature: 1.200000 Total energy: -303.135020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.135020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.259206 (E_RNA) where: Base-Base interactions energy: -205.587 where: short stacking energy: -95.726 Base-Backbone interact. energy: 0.063 local terms energy: -97.734895 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -23.652 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: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -278.490774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.490774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.725158 (E_RNA) where: Base-Base interactions energy: -191.431 where: short stacking energy: -92.022 Base-Backbone interact. energy: -0.137 local terms energy: -87.157318 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -17.180 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: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -261.225212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.225212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.374384 (E_RNA) where: Base-Base interactions energy: -170.171 where: short stacking energy: -74.937 Base-Backbone interact. energy: -0.313 local terms energy: -90.890627 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: -16.844 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: 299 Temperature: 1.350000 Total energy: -263.708171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.708171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.744469 (E_RNA) where: Base-Base interactions energy: -174.492 where: short stacking energy: -70.016 Base-Backbone interact. energy: 0.335 local terms energy: -89.586876 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -20.217 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: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -365.156538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.156538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.292140 (E_RNA) where: Base-Base interactions energy: -246.471 where: short stacking energy: -111.403 Base-Backbone interact. energy: -0.113 local terms energy: -118.708307 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -32.111 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -350.651422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.651422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.725279 (E_RNA) where: Base-Base interactions energy: -242.094 where: short stacking energy: -114.155 Base-Backbone interact. energy: -0.064 local terms energy: -108.566513 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -32.290 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -339.531598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.531598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.720360 (E_RNA) where: Base-Base interactions energy: -227.673 where: short stacking energy: -111.943 Base-Backbone interact. energy: -0.676 local terms energy: -111.371800 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -29.981 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -345.034207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.034207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.746126 (E_RNA) where: Base-Base interactions energy: -237.013 where: short stacking energy: -113.687 Base-Backbone interact. energy: 0.838 local terms energy: -109.571465 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -33.392 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -335.979853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.979853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.123737 (E_RNA) where: Base-Base interactions energy: -227.334 where: short stacking energy: -110.413 Base-Backbone interact. energy: -0.428 local terms energy: -108.361400 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -31.987 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: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -318.890976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.890976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.135581 (E_RNA) where: Base-Base interactions energy: -216.390 where: short stacking energy: -93.781 Base-Backbone interact. energy: -0.448 local terms energy: -102.297074 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -25.623 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: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -280.960155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.960155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.277801 (E_RNA) where: Base-Base interactions energy: -195.897 where: short stacking energy: -93.602 Base-Backbone interact. energy: 2.543 local terms energy: -87.923525 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -22.348 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -290.963992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.963992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.983036 (E_RNA) where: Base-Base interactions energy: -196.256 where: short stacking energy: -96.990 Base-Backbone interact. energy: -0.003 local terms energy: -94.724353 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -26.382 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: 300 Temperature: 1.300000 Total energy: -274.570799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.570799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.761699 (E_RNA) where: Base-Base interactions energy: -182.825 where: short stacking energy: -85.848 Base-Backbone interact. energy: -1.073 local terms energy: -90.863844 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -20.939 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: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -286.124171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.124171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.124171 (E_RNA) where: Base-Base interactions energy: -193.515 where: short stacking energy: -86.931 Base-Backbone interact. energy: -0.298 local terms energy: -92.311347 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -12.795 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -23.667 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: 301 Temperature: 0.900000 Total energy: -370.966639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.966639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.262667 (E_RNA) where: Base-Base interactions energy: -252.954 where: short stacking energy: -112.622 Base-Backbone interact. energy: 0.200 local terms energy: -118.509055 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -30.171 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -362.028564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.028564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.051790 (E_RNA) where: Base-Base interactions energy: -246.602 where: short stacking energy: -123.884 Base-Backbone interact. energy: -0.010 local terms energy: -115.439604 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -35.502 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: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -346.968764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.968764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.373904 (E_RNA) where: Base-Base interactions energy: -235.725 where: short stacking energy: -116.564 Base-Backbone interact. energy: 0.204 local terms energy: -111.853117 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -30.719 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -349.399137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.399137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.827772 (E_RNA) where: Base-Base interactions energy: -245.882 where: short stacking energy: -113.767 Base-Backbone interact. energy: -0.239 local terms energy: -103.707350 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -32.764 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -316.037543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.037543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.113568 (E_RNA) where: Base-Base interactions energy: -212.415 where: short stacking energy: -94.744 Base-Backbone interact. energy: -0.267 local terms energy: -103.431394 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -26.941 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: 301 Temperature: 1.150000 Total energy: -322.157480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.157480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.518580 (E_RNA) where: Base-Base interactions energy: -215.482 where: short stacking energy: -100.961 Base-Backbone interact. energy: -0.044 local terms energy: -106.992723 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -29.443 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -285.785755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.785755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.831680 (E_RNA) where: Base-Base interactions energy: -192.425 where: short stacking energy: -81.514 Base-Backbone interact. energy: -0.171 local terms energy: -93.236141 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -21.074 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -278.980942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.980942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.548460 (E_RNA) where: Base-Base interactions energy: -182.067 where: short stacking energy: -85.811 Base-Backbone interact. energy: -0.460 local terms energy: -97.021779 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -292.352201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.352201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.939352 (E_RNA) where: Base-Base interactions energy: -198.770 where: short stacking energy: -84.006 Base-Backbone interact. energy: -0.091 local terms energy: -94.078700 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -23.608 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -264.526238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.526238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.806421 (E_RNA) where: Base-Base interactions energy: -186.217 where: short stacking energy: -82.016 Base-Backbone interact. energy: -0.444 local terms energy: -78.146218 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -13.443 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -15.516 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -355.147926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.147926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.159842 (E_RNA) where: Base-Base interactions energy: -237.092 where: short stacking energy: -109.784 Base-Backbone interact. energy: -0.104 local terms energy: -117.964269 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -32.683 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: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -355.840713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.840713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.868778 (E_RNA) where: Base-Base interactions energy: -240.884 where: short stacking energy: -118.183 Base-Backbone interact. energy: 0.195 local terms energy: -115.179759 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -33.753 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -345.316929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.316929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.453249 (E_RNA) where: Base-Base interactions energy: -233.757 where: short stacking energy: -110.287 Base-Backbone interact. energy: -0.102 local terms energy: -111.593943 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -31.631 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -338.615921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.615921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.722246 (E_RNA) where: Base-Base interactions energy: -234.911 where: short stacking energy: -110.341 Base-Backbone interact. energy: -0.001 local terms energy: -103.809597 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -31.021 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: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -335.715773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.715773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.849637 (E_RNA) where: Base-Base interactions energy: -230.599 where: short stacking energy: -115.403 Base-Backbone interact. energy: -0.143 local terms energy: -105.108276 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -28.825 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -328.130226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.130226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.628526 (E_RNA) where: Base-Base interactions energy: -230.974 where: short stacking energy: -112.795 Base-Backbone interact. energy: -0.052 local terms energy: -97.602340 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -14.401 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -28.456 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: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -316.703214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.703214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.816242 (E_RNA) where: Base-Base interactions energy: -209.013 where: short stacking energy: -94.942 Base-Backbone interact. energy: 0.236 local terms energy: -108.038469 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -24.459 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -295.591785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.591785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.683289 (E_RNA) where: Base-Base interactions energy: -203.446 where: short stacking energy: -83.571 Base-Backbone interact. energy: -0.492 local terms energy: -91.745711 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -23.498 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: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -287.812492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.812492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.932267 (E_RNA) where: Base-Base interactions energy: -194.133 where: short stacking energy: -91.814 Base-Backbone interact. energy: -0.146 local terms energy: -93.653902 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -24.446 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: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -263.577553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.577553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.633635 (E_RNA) where: Base-Base interactions energy: -176.276 where: short stacking energy: -81.171 Base-Backbone interact. energy: -0.590 local terms energy: -86.768023 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -19.127 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: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -360.651983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.651983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.686924 (E_RNA) where: Base-Base interactions energy: -245.583 where: short stacking energy: -113.453 Base-Backbone interact. energy: -0.005 local terms energy: -115.098647 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -29.236 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: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -353.747035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.747035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.949192 (E_RNA) where: Base-Base interactions energy: -238.692 where: short stacking energy: -111.206 Base-Backbone interact. energy: -0.155 local terms energy: -115.101919 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -28.977 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -354.293377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.293377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.852641 (E_RNA) where: Base-Base interactions energy: -244.564 where: short stacking energy: -118.364 Base-Backbone interact. energy: -0.002 local terms energy: -110.286848 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -36.422 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: 303 Temperature: 1.050000 Total energy: -339.360772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.360772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.615661 (E_RNA) where: Base-Base interactions energy: -230.131 where: short stacking energy: -113.269 Base-Backbone interact. energy: -0.177 local terms energy: -109.307813 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -30.244 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: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -342.073098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.073098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.151313 (E_RNA) where: Base-Base interactions energy: -236.710 where: short stacking energy: -112.979 Base-Backbone interact. energy: -0.009 local terms energy: -105.432277 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -31.615 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: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -300.684578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.684578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.736959 (E_RNA) where: Base-Base interactions energy: -200.233 where: short stacking energy: -99.624 Base-Backbone interact. energy: -0.635 local terms energy: -99.868643 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -25.700 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: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -313.374433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.374433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.503267 (E_RNA) where: Base-Base interactions energy: -218.539 where: short stacking energy: -104.106 Base-Backbone interact. energy: -0.330 local terms energy: -94.634269 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -7.811 tors. eta vs tors. theta energy: -26.368 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -292.849018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.849018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.946191 (E_RNA) where: Base-Base interactions energy: -196.213 where: short stacking energy: -85.385 Base-Backbone interact. energy: -0.078 local terms energy: -96.654579 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -26.990 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -271.174764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.174764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.619342 (E_RNA) where: Base-Base interactions energy: -171.653 where: short stacking energy: -83.716 Base-Backbone interact. energy: 0.058 local terms energy: -100.024703 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -23.018 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -264.816010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.816010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.840785 (E_RNA) where: Base-Base interactions energy: -179.683 where: short stacking energy: -81.514 Base-Backbone interact. energy: -0.039 local terms energy: -85.118972 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -12.137 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -20.867 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: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -366.874417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.874417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.917690 (E_RNA) where: Base-Base interactions energy: -238.511 where: short stacking energy: -109.366 Base-Backbone interact. energy: 0.087 local terms energy: -128.494418 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -34.394 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: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -367.653914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.653914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.746768 (E_RNA) where: Base-Base interactions energy: -248.412 where: short stacking energy: -114.721 Base-Backbone interact. energy: -0.042 local terms energy: -119.293024 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -29.407 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: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -344.872543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.872543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.952155 (E_RNA) where: Base-Base interactions energy: -235.347 where: short stacking energy: -110.578 Base-Backbone interact. energy: -0.053 local terms energy: -109.551348 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -31.180 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -330.373593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.373593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.719745 (E_RNA) where: Base-Base interactions energy: -234.754 where: short stacking energy: -113.217 Base-Backbone interact. energy: -0.066 local terms energy: -95.899512 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -28.441 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -338.394298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.394298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.493068 (E_RNA) where: Base-Base interactions energy: -234.428 where: short stacking energy: -112.921 Base-Backbone interact. energy: -0.430 local terms energy: -103.634638 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -34.484 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: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -302.769535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.769535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.822240 (E_RNA) where: Base-Base interactions energy: -209.510 where: short stacking energy: -102.168 Base-Backbone interact. energy: -0.466 local terms energy: -92.846334 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -24.695 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -299.174622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.174622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.264269 (E_RNA) where: Base-Base interactions energy: -193.051 where: short stacking energy: -99.334 Base-Backbone interact. energy: -0.004 local terms energy: -106.209015 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -28.773 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -306.153744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.153744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.180970 (E_RNA) where: Base-Base interactions energy: -214.742 where: short stacking energy: -104.007 Base-Backbone interact. energy: -0.193 local terms energy: -91.245572 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -22.973 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: 304 Temperature: 1.300000 Total energy: -275.564537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.564537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.634139 (E_RNA) where: Base-Base interactions energy: -192.519 where: short stacking energy: -82.577 Base-Backbone interact. energy: -0.508 local terms energy: -82.607649 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -18.690 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: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -263.003965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.003965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.245768 (E_RNA) where: Base-Base interactions energy: -177.403 where: short stacking energy: -73.397 Base-Backbone interact. energy: -0.117 local terms energy: -85.725755 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -10.386 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: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -366.284265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.284265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.306900 (E_RNA) where: Base-Base interactions energy: -252.283 where: short stacking energy: -120.986 Base-Backbone interact. energy: -0.029 local terms energy: -113.994420 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -32.882 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -360.016475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.016475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.060014 (E_RNA) where: Base-Base interactions energy: -245.524 where: short stacking energy: -117.298 Base-Backbone interact. energy: -0.271 local terms energy: -114.264855 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -29.669 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: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -345.246095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.246095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.246095 (E_RNA) where: Base-Base interactions energy: -232.075 where: short stacking energy: -109.348 Base-Backbone interact. energy: -0.026 local terms energy: -113.145029 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -31.409 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: 305 Temperature: 1.050000 Total energy: -344.748224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.748224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.785815 (E_RNA) where: Base-Base interactions energy: -236.028 where: short stacking energy: -110.078 Base-Backbone interact. energy: -0.039 local terms energy: -108.718870 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -31.238 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: 305 Temperature: 1.100000 Total energy: -335.100630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.100630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.241451 (E_RNA) where: Base-Base interactions energy: -223.117 where: short stacking energy: -105.427 Base-Backbone interact. energy: -0.047 local terms energy: -112.077757 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -30.302 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -310.000035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.000035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.296097 (E_RNA) where: Base-Base interactions energy: -220.165 where: short stacking energy: -101.854 Base-Backbone interact. energy: -0.014 local terms energy: -90.117167 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -22.395 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: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -287.677952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.677952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.830121 (E_RNA) where: Base-Base interactions energy: -197.299 where: short stacking energy: -99.540 Base-Backbone interact. energy: -0.241 local terms energy: -90.289837 where: bonds (distance) C4'-P energy: -7.877 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -26.151 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -279.281693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.281693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.468405 (E_RNA) where: Base-Base interactions energy: -199.164 where: short stacking energy: -79.226 Base-Backbone interact. energy: -0.567 local terms energy: -79.737208 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -13.951 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: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -274.033442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.033442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.076563 (E_RNA) where: Base-Base interactions energy: -185.985 where: short stacking energy: -81.797 Base-Backbone interact. energy: -0.490 local terms energy: -87.601714 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -23.530 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: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -282.297406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.297406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.425721 (E_RNA) where: Base-Base interactions energy: -191.036 where: short stacking energy: -91.966 Base-Backbone interact. energy: -0.236 local terms energy: -91.153015 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -24.300 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -360.619883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.619883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.989608 (E_RNA) where: Base-Base interactions energy: -249.487 where: short stacking energy: -119.701 Base-Backbone interact. energy: -0.600 local terms energy: -110.903252 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -31.445 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -353.536420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.536420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.622975 (E_RNA) where: Base-Base interactions energy: -236.518 where: short stacking energy: -105.312 Base-Backbone interact. energy: -0.488 local terms energy: -116.616877 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -29.827 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: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -342.542836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.542836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.015280 (E_RNA) where: Base-Base interactions energy: -224.408 where: short stacking energy: -105.487 Base-Backbone interact. energy: -0.245 local terms energy: -118.362219 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -29.882 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: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -341.659887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.659887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.691495 (E_RNA) where: Base-Base interactions energy: -233.488 where: short stacking energy: -110.352 Base-Backbone interact. energy: -0.164 local terms energy: -108.039195 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -30.339 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: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -337.623322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.623322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.029334 (E_RNA) where: Base-Base interactions energy: -227.488 where: short stacking energy: -97.830 Base-Backbone interact. energy: -0.288 local terms energy: -110.253752 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -23.597 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: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -334.734235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.734235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.764864 (E_RNA) where: Base-Base interactions energy: -224.255 where: short stacking energy: -108.357 Base-Backbone interact. energy: -0.049 local terms energy: -110.460163 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -29.620 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: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -288.828315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.828315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.089689 (E_RNA) where: Base-Base interactions energy: -193.854 where: short stacking energy: -94.560 Base-Backbone interact. energy: -0.154 local terms energy: -95.081900 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -22.995 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: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -269.211950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.211950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.374153 (E_RNA) where: Base-Base interactions energy: -195.314 where: short stacking energy: -93.537 Base-Backbone interact. energy: -0.005 local terms energy: -74.055194 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -6.545 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -6.946 tors. eta vs tors. theta energy: -21.576 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: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -269.288505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.288505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.814656 (E_RNA) where: Base-Base interactions energy: -187.848 where: short stacking energy: -87.769 Base-Backbone interact. energy: 0.051 local terms energy: -82.018086 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -19.576 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: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -274.487014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.487014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.714794 (E_RNA) where: Base-Base interactions energy: -180.617 where: short stacking energy: -83.457 Base-Backbone interact. energy: -0.337 local terms energy: -93.759921 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -23.685 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: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -357.660270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.660270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.753193 (E_RNA) where: Base-Base interactions energy: -241.168 where: short stacking energy: -118.706 Base-Backbone interact. energy: -0.009 local terms energy: -116.576556 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -31.617 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -353.506812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.506812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.692028 (E_RNA) where: Base-Base interactions energy: -248.511 where: short stacking energy: -115.398 Base-Backbone interact. energy: -0.001 local terms energy: -105.179943 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -28.131 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: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -338.052106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.052106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.283947 (E_RNA) where: Base-Base interactions energy: -227.073 where: short stacking energy: -108.834 Base-Backbone interact. energy: -0.301 local terms energy: -110.909592 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -27.346 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: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -341.702159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.702159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.926526 (E_RNA) where: Base-Base interactions energy: -232.457 where: short stacking energy: -107.731 Base-Backbone interact. energy: -0.117 local terms energy: -109.352843 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -28.087 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -325.582481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.582481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.822407 (E_RNA) where: Base-Base interactions energy: -215.760 where: short stacking energy: -102.082 Base-Backbone interact. energy: -0.013 local terms energy: -110.049404 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -27.988 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: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -291.507111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.507111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.707221 (E_RNA) where: Base-Base interactions energy: -189.145 where: short stacking energy: -92.990 Base-Backbone interact. energy: -0.105 local terms energy: -102.456457 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -22.918 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: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -319.014901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.014901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.116143 (E_RNA) where: Base-Base interactions energy: -214.376 where: short stacking energy: -97.243 Base-Backbone interact. energy: 0.638 local terms energy: -105.378635 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -28.798 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -284.260145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.260145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.431299 (E_RNA) where: Base-Base interactions energy: -196.597 where: short stacking energy: -84.776 Base-Backbone interact. energy: -0.641 local terms energy: -87.193444 where: bonds (distance) C4'-P energy: -11.613 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -19.941 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -269.516848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.516848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.582933 (E_RNA) where: Base-Base interactions energy: -181.814 where: short stacking energy: -81.095 Base-Backbone interact. energy: -0.095 local terms energy: -87.673950 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -17.626 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: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -269.841580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.841580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.029242 (E_RNA) where: Base-Base interactions energy: -177.831 where: short stacking energy: -90.861 Base-Backbone interact. energy: -0.077 local terms energy: -92.120882 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -25.253 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: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -368.111148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.111148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.373722 (E_RNA) where: Base-Base interactions energy: -253.813 where: short stacking energy: -119.528 Base-Backbone interact. energy: -0.242 local terms energy: -114.318490 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -33.330 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -348.272788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.272788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.545188 (E_RNA) where: Base-Base interactions energy: -238.192 where: short stacking energy: -109.285 Base-Backbone interact. energy: -0.282 local terms energy: -110.071386 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -30.131 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: 308 Temperature: 1.000000 Total energy: -344.265341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.265341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.378078 (E_RNA) where: Base-Base interactions energy: -235.220 where: short stacking energy: -111.373 Base-Backbone interact. energy: -0.660 local terms energy: -108.498068 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -29.156 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -333.584060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.584060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.943623 (E_RNA) where: Base-Base interactions energy: -236.286 where: short stacking energy: -112.609 Base-Backbone interact. energy: -0.001 local terms energy: -97.656729 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -30.552 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: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -335.243040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.243040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.665626 (E_RNA) where: Base-Base interactions energy: -228.010 where: short stacking energy: -109.903 Base-Backbone interact. energy: -0.051 local terms energy: -107.604551 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -30.199 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -279.799185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.799185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.804526 (E_RNA) where: Base-Base interactions energy: -185.534 where: short stacking energy: -84.811 Base-Backbone interact. energy: -0.781 local terms energy: -93.490105 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -21.701 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -312.760463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.760463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.819161 (E_RNA) where: Base-Base interactions energy: -219.350 where: short stacking energy: -95.348 Base-Backbone interact. energy: 0.393 local terms energy: -93.861864 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -14.342 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -27.048 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: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -291.194191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.194191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.218974 (E_RNA) where: Base-Base interactions energy: -194.508 where: short stacking energy: -88.563 Base-Backbone interact. energy: -0.982 local terms energy: -95.728138 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -19.127 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: 308 Temperature: 1.300000 Total energy: -265.063173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.063173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.112176 (E_RNA) where: Base-Base interactions energy: -179.826 where: short stacking energy: -91.360 Base-Backbone interact. energy: -0.024 local terms energy: -85.262606 where: bonds (distance) C4'-P energy: -10.640 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -21.436 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: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -280.634955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.634955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.704191 (E_RNA) where: Base-Base interactions energy: -189.735 where: short stacking energy: -90.476 Base-Backbone interact. energy: -0.049 local terms energy: -90.920403 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -28.895 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: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -365.266638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.266638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.287781 (E_RNA) where: Base-Base interactions energy: -257.215 where: short stacking energy: -122.483 Base-Backbone interact. energy: -0.004 local terms energy: -108.068307 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -33.664 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: 309 Temperature: 0.950000 Total energy: -361.248961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.248961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.428186 (E_RNA) where: Base-Base interactions energy: -240.105 where: short stacking energy: -119.666 Base-Backbone interact. energy: -0.053 local terms energy: -121.270242 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -31.114 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -347.949198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.949198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.087450 (E_RNA) where: Base-Base interactions energy: -237.648 where: short stacking energy: -116.983 Base-Backbone interact. energy: -0.006 local terms energy: -110.432664 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -33.106 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: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -342.386107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.386107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.641718 (E_RNA) where: Base-Base interactions energy: -237.780 where: short stacking energy: -103.924 Base-Backbone interact. energy: 1.438 local terms energy: -106.300562 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -28.286 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: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -338.121575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.121575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.380195 (E_RNA) where: Base-Base interactions energy: -232.181 where: short stacking energy: -115.826 Base-Backbone interact. energy: -0.255 local terms energy: -105.943599 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -29.748 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -320.182327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.182327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.344256 (E_RNA) where: Base-Base interactions energy: -212.397 where: short stacking energy: -99.247 Base-Backbone interact. energy: -0.039 local terms energy: -107.907429 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -27.860 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: 309 Temperature: 1.200000 Total energy: -272.497071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.497071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.547753 (E_RNA) where: Base-Base interactions energy: -174.537 where: short stacking energy: -76.564 Base-Backbone interact. energy: -0.090 local terms energy: -97.921411 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -20.292 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: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -278.228922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.228922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.550030 (E_RNA) where: Base-Base interactions energy: -193.998 where: short stacking energy: -89.985 Base-Backbone interact. energy: -0.006 local terms energy: -84.545835 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -24.463 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -264.311189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.311189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.416874 (E_RNA) where: Base-Base interactions energy: -177.493 where: short stacking energy: -78.576 Base-Backbone interact. energy: 0.639 local terms energy: -87.563156 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -20.336 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: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -267.599018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.599018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.814694 (E_RNA) where: Base-Base interactions energy: -183.635 where: short stacking energy: -86.131 Base-Backbone interact. energy: -0.068 local terms energy: -84.111354 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -22.861 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: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -367.625884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.625884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.780612 (E_RNA) where: Base-Base interactions energy: -256.921 where: short stacking energy: -119.502 Base-Backbone interact. energy: -0.055 local terms energy: -110.805059 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -28.970 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -364.624959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.624959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.649396 (E_RNA) where: Base-Base interactions energy: -248.967 where: short stacking energy: -121.879 Base-Backbone interact. energy: -0.260 local terms energy: -115.422581 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -33.333 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: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -353.001001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.001001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.111623 (E_RNA) where: Base-Base interactions energy: -245.509 where: short stacking energy: -123.150 Base-Backbone interact. energy: 0.315 local terms energy: -107.917356 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -12.063 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -34.513 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: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -334.593572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.593572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.936902 (E_RNA) where: Base-Base interactions energy: -226.282 where: short stacking energy: -104.615 Base-Backbone interact. energy: 0.101 local terms energy: -108.756174 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -28.233 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -328.024158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.024158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.100933 (E_RNA) where: Base-Base interactions energy: -217.571 where: short stacking energy: -96.957 Base-Backbone interact. energy: -0.162 local terms energy: -110.367853 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -30.822 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -321.049515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.049515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.248110 (E_RNA) where: Base-Base interactions energy: -218.003 where: short stacking energy: -99.577 Base-Backbone interact. energy: -0.052 local terms energy: -103.193520 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -26.286 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: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -297.008771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.008771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.008771 (E_RNA) where: Base-Base interactions energy: -199.419 where: short stacking energy: -93.097 Base-Backbone interact. energy: -0.028 local terms energy: -97.561783 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -23.266 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: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -272.817930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.817930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.963824 (E_RNA) where: Base-Base interactions energy: -181.160 where: short stacking energy: -90.332 Base-Backbone interact. energy: 0.007 local terms energy: -91.811007 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -19.083 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -279.532775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.532775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.657149 (E_RNA) where: Base-Base interactions energy: -179.428 where: short stacking energy: -84.837 Base-Backbone interact. energy: -0.201 local terms energy: -100.028230 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -21.771 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: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -264.527584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.527584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.909556 (E_RNA) where: Base-Base interactions energy: -172.954 where: short stacking energy: -89.219 Base-Backbone interact. energy: -0.105 local terms energy: -91.850898 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -23.544 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -365.334115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.334115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.874247 (E_RNA) where: Base-Base interactions energy: -246.886 where: short stacking energy: -112.806 Base-Backbone interact. energy: 0.292 local terms energy: -119.280269 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -29.962 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: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -354.107785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.107785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.166092 (E_RNA) where: Base-Base interactions energy: -239.989 where: short stacking energy: -117.752 Base-Backbone interact. energy: -0.051 local terms energy: -114.126681 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -32.433 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: 311 Temperature: 1.000000 Total energy: -341.632272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.632272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.679646 (E_RNA) where: Base-Base interactions energy: -236.194 where: short stacking energy: -106.694 Base-Backbone interact. energy: -0.010 local terms energy: -105.475122 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -29.090 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: 311 Temperature: 1.050000 Total energy: -340.827199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.827199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.835071 (E_RNA) where: Base-Base interactions energy: -227.556 where: short stacking energy: -108.385 Base-Backbone interact. energy: -0.593 local terms energy: -112.686657 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -32.673 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: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -330.873965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.873965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.017711 (E_RNA) where: Base-Base interactions energy: -231.422 where: short stacking energy: -104.221 Base-Backbone interact. energy: 0.011 local terms energy: -99.606856 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -26.560 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -332.514300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.514300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.670990 (E_RNA) where: Base-Base interactions energy: -230.918 where: short stacking energy: -110.215 Base-Backbone interact. energy: 0.991 local terms energy: -102.743933 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -27.631 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: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -321.283127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.283127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.283127 (E_RNA) where: Base-Base interactions energy: -210.005 where: short stacking energy: -99.823 Base-Backbone interact. energy: -0.137 local terms energy: -111.140242 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -29.808 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: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -277.394467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.394467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.498527 (E_RNA) where: Base-Base interactions energy: -193.154 where: short stacking energy: -91.383 Base-Backbone interact. energy: 0.724 local terms energy: -85.068377 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -22.322 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: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -291.608391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.608391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.733139 (E_RNA) where: Base-Base interactions energy: -198.117 where: short stacking energy: -89.881 Base-Backbone interact. energy: -0.150 local terms energy: -93.465991 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -25.939 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: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -262.655675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.655675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.728593 (E_RNA) where: Base-Base interactions energy: -179.029 where: short stacking energy: -86.184 Base-Backbone interact. energy: -0.173 local terms energy: -83.526475 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -12.900 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -24.540 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: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -354.100118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.100118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.215885 (E_RNA) where: Base-Base interactions energy: -241.606 where: short stacking energy: -109.764 Base-Backbone interact. energy: -0.100 local terms energy: -112.510712 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -26.469 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: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -347.658888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.658888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.665131 (E_RNA) where: Base-Base interactions energy: -234.590 where: short stacking energy: -112.341 Base-Backbone interact. energy: -0.005 local terms energy: -113.070550 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -31.249 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: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -346.665679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.665679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.753980 (E_RNA) where: Base-Base interactions energy: -237.212 where: short stacking energy: -114.208 Base-Backbone interact. energy: -0.372 local terms energy: -109.170270 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -32.294 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -337.037038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.037038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.091360 (E_RNA) where: Base-Base interactions energy: -232.793 where: short stacking energy: -101.072 Base-Backbone interact. energy: 1.881 local terms energy: -106.179575 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -31.467 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: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -339.056295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.056295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.140522 (E_RNA) where: Base-Base interactions energy: -241.291 where: short stacking energy: -105.849 Base-Backbone interact. energy: 1.453 local terms energy: -99.302227 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -27.863 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: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -318.989319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.989319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.236128 (E_RNA) where: Base-Base interactions energy: -216.902 where: short stacking energy: -106.104 Base-Backbone interact. energy: -0.592 local terms energy: -101.741774 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -30.844 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -322.008948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.008948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.159274 (E_RNA) where: Base-Base interactions energy: -221.862 where: short stacking energy: -100.875 Base-Backbone interact. energy: 0.229 local terms energy: -100.525942 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -29.165 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: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -286.876282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.876282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.074034 (E_RNA) where: Base-Base interactions energy: -190.312 where: short stacking energy: -83.321 Base-Backbone interact. energy: -0.785 local terms energy: -95.977317 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -20.300 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: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -260.414318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.414318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.586701 (E_RNA) where: Base-Base interactions energy: -179.701 where: short stacking energy: -81.406 Base-Backbone interact. energy: -0.622 local terms energy: -80.263939 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -17.184 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -302.089010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.089010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.357685 (E_RNA) where: Base-Base interactions energy: -208.678 where: short stacking energy: -97.188 Base-Backbone interact. energy: -0.259 local terms energy: -93.420598 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -24.927 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: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -363.459385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.459385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.499882 (E_RNA) where: Base-Base interactions energy: -247.162 where: short stacking energy: -112.635 Base-Backbone interact. energy: -0.109 local terms energy: -116.229260 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -31.513 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: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -352.814453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.814453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.099626 (E_RNA) where: Base-Base interactions energy: -234.875 where: short stacking energy: -116.320 Base-Backbone interact. energy: -0.053 local terms energy: -118.171939 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -34.215 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: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -360.466262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.466262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.480298 (E_RNA) where: Base-Base interactions energy: -247.084 where: short stacking energy: -125.988 Base-Backbone interact. energy: -0.106 local terms energy: -113.289666 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -33.164 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: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -336.269453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.269453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.431601 (E_RNA) where: Base-Base interactions energy: -229.236 where: short stacking energy: -105.006 Base-Backbone interact. energy: -0.008 local terms energy: -107.187028 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -31.727 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: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -332.806972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.806972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.060139 (E_RNA) where: Base-Base interactions energy: -233.313 where: short stacking energy: -106.928 Base-Backbone interact. energy: 0.591 local terms energy: -100.338663 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -26.931 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -323.349334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.349334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.393334 (E_RNA) where: Base-Base interactions energy: -218.947 where: short stacking energy: -100.450 Base-Backbone interact. energy: -0.060 local terms energy: -104.386326 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -27.715 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: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -322.411156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.411156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.587052 (E_RNA) where: Base-Base interactions energy: -229.927 where: short stacking energy: -106.705 Base-Backbone interact. energy: -0.013 local terms energy: -92.647191 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -22.185 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: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -269.875229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.875229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.969973 (E_RNA) where: Base-Base interactions energy: -183.214 where: short stacking energy: -80.871 Base-Backbone interact. energy: -0.644 local terms energy: -86.111621 where: bonds (distance) C4'-P energy: -12.987 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -15.403 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: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -265.580412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.580412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.079339 (E_RNA) where: Base-Base interactions energy: -176.484 where: short stacking energy: -81.478 Base-Backbone interact. energy: 0.612 local terms energy: -90.207545 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -18.969 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: 313 Temperature: 1.350000 Total energy: -272.661510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.661510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.916885 (E_RNA) where: Base-Base interactions energy: -182.124 where: short stacking energy: -86.542 Base-Backbone interact. energy: -0.030 local terms energy: -90.762654 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -12.177 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -28.321 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: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -351.108035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.108035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.287408 (E_RNA) where: Base-Base interactions energy: -245.573 where: short stacking energy: -117.502 Base-Backbone interact. energy: -0.064 local terms energy: -105.650512 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -29.409 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -353.585182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.585182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.683431 (E_RNA) where: Base-Base interactions energy: -239.331 where: short stacking energy: -105.440 Base-Backbone interact. energy: -0.354 local terms energy: -113.998356 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -29.552 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: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -354.573768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.573768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.957351 (E_RNA) where: Base-Base interactions energy: -242.196 where: short stacking energy: -119.155 Base-Backbone interact. energy: -0.006 local terms energy: -112.754905 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -332.504223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.504223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.740252 (E_RNA) where: Base-Base interactions energy: -223.040 where: short stacking energy: -96.781 Base-Backbone interact. energy: 1.172 local terms energy: -110.871899 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -28.114 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -327.911039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.911039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.039364 (E_RNA) where: Base-Base interactions energy: -218.263 where: short stacking energy: -95.893 Base-Backbone interact. energy: -0.071 local terms energy: -109.705000 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -29.628 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: 314 Temperature: 1.150000 Total energy: -327.811178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.811178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.069683 (E_RNA) where: Base-Base interactions energy: -229.330 where: short stacking energy: -114.286 Base-Backbone interact. energy: 0.257 local terms energy: -98.996638 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -25.868 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -289.665674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.665674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.849207 (E_RNA) where: Base-Base interactions energy: -192.017 where: short stacking energy: -93.103 Base-Backbone interact. energy: -0.083 local terms energy: -97.749172 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -26.821 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: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -310.260775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.260775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.562755 (E_RNA) where: Base-Base interactions energy: -206.502 where: short stacking energy: -97.149 Base-Backbone interact. energy: -0.057 local terms energy: -104.003559 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -28.255 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -276.125603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.125603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.125603 (E_RNA) where: Base-Base interactions energy: -198.045 where: short stacking energy: -86.590 Base-Backbone interact. energy: -0.302 local terms energy: -77.778603 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -18.072 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: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -245.535632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.535632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.682157 (E_RNA) where: Base-Base interactions energy: -168.598 where: short stacking energy: -64.711 Base-Backbone interact. energy: -0.705 local terms energy: -76.378857 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -11.145 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: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -359.361203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.361203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.516280 (E_RNA) where: Base-Base interactions energy: -242.991 where: short stacking energy: -115.766 Base-Backbone interact. energy: -0.656 local terms energy: -115.869415 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -33.007 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: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -359.627666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.627666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.689890 (E_RNA) where: Base-Base interactions energy: -236.506 where: short stacking energy: -107.688 Base-Backbone interact. energy: -0.418 local terms energy: -122.765664 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -32.095 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: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -348.741957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.741957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.905358 (E_RNA) where: Base-Base interactions energy: -243.682 where: short stacking energy: -98.122 Base-Backbone interact. energy: -0.187 local terms energy: -105.036463 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -27.668 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -335.707434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.707434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.901396 (E_RNA) where: Base-Base interactions energy: -232.358 where: short stacking energy: -112.821 Base-Backbone interact. energy: -0.099 local terms energy: -103.444354 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -30.469 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: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -308.996305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.996305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.618571 (E_RNA) where: Base-Base interactions energy: -212.093 where: short stacking energy: -89.064 Base-Backbone interact. energy: -0.135 local terms energy: -97.391146 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -22.216 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: 6, replica: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -324.745886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.745886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.874628 (E_RNA) where: Base-Base interactions energy: -227.505 where: short stacking energy: -111.913 Base-Backbone interact. energy: -0.001 local terms energy: -97.368660 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -5.340 tors. eta vs tors. theta energy: -30.554 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: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -277.268944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.268944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.324039 (E_RNA) where: Base-Base interactions energy: -183.915 where: short stacking energy: -74.602 Base-Backbone interact. energy: 1.246 local terms energy: -94.654269 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -16.656 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -294.095497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.095497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.189691 (E_RNA) where: Base-Base interactions energy: -191.575 where: short stacking energy: -88.518 Base-Backbone interact. energy: -0.010 local terms energy: -102.603927 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -24.933 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: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -277.965284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.965284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.446365 (E_RNA) where: Base-Base interactions energy: -184.092 where: short stacking energy: -89.402 Base-Backbone interact. energy: -0.156 local terms energy: -94.198044 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -22.406 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -256.649045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.649045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.882033 (E_RNA) where: Base-Base interactions energy: -162.463 where: short stacking energy: -70.193 Base-Backbone interact. energy: 0.144 local terms energy: -94.563294 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -14.713 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -358.506505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.506505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.720815 (E_RNA) where: Base-Base interactions energy: -245.749 where: short stacking energy: -116.428 Base-Backbone interact. energy: -0.100 local terms energy: -112.871918 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -32.304 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: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -353.731167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.731167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.814706 (E_RNA) where: Base-Base interactions energy: -233.984 where: short stacking energy: -109.381 Base-Backbone interact. energy: -0.053 local terms energy: -119.777494 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -32.521 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: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -366.712053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.712053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.841702 (E_RNA) where: Base-Base interactions energy: -250.243 where: short stacking energy: -110.206 Base-Backbone interact. energy: -0.067 local terms energy: -116.530994 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -30.206 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -339.546452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.546452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.627211 (E_RNA) where: Base-Base interactions energy: -232.222 where: short stacking energy: -100.165 Base-Backbone interact. energy: -0.081 local terms energy: -107.324196 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -24.847 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: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -330.373463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.373463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.571010 (E_RNA) where: Base-Base interactions energy: -220.142 where: short stacking energy: -103.312 Base-Backbone interact. energy: -0.054 local terms energy: -110.374465 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -29.765 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -328.777372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.777372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.840457 (E_RNA) where: Base-Base interactions energy: -226.461 where: short stacking energy: -105.837 Base-Backbone interact. energy: -0.124 local terms energy: -102.254938 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -29.461 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -314.771451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.771451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.357704 (E_RNA) where: Base-Base interactions energy: -204.251 where: short stacking energy: -91.565 Base-Backbone interact. energy: -0.009 local terms energy: -111.097330 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -29.002 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -280.435715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.435715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.629666 (E_RNA) where: Base-Base interactions energy: -185.813 where: short stacking energy: -90.349 Base-Backbone interact. energy: -0.065 local terms energy: -94.751271 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -23.047 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: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -279.989120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.989120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.023764 (E_RNA) where: Base-Base interactions energy: -189.865 where: short stacking energy: -89.570 Base-Backbone interact. energy: -0.159 local terms energy: -89.999944 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -16.933 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: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -267.576389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.576389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.844750 (E_RNA) where: Base-Base interactions energy: -171.572 where: short stacking energy: -81.437 Base-Backbone interact. energy: -0.234 local terms energy: -96.039380 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -25.113 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: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -365.329960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.329960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.569441 (E_RNA) where: Base-Base interactions energy: -248.276 where: short stacking energy: -115.496 Base-Backbone interact. energy: -0.055 local terms energy: -117.238646 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -31.374 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -367.049037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.049037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.307627 (E_RNA) where: Base-Base interactions energy: -252.777 where: short stacking energy: -117.423 Base-Backbone interact. energy: -0.706 local terms energy: -113.824770 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -29.399 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -346.805266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.805266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.130337 (E_RNA) where: Base-Base interactions energy: -236.447 where: short stacking energy: -113.656 Base-Backbone interact. energy: -0.006 local terms energy: -110.677812 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -32.775 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -342.182367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.182367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.737719 (E_RNA) where: Base-Base interactions energy: -228.611 where: short stacking energy: -112.200 Base-Backbone interact. energy: -0.036 local terms energy: -114.090302 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -328.843986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.843986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.946571 (E_RNA) where: Base-Base interactions energy: -231.323 where: short stacking energy: -100.916 Base-Backbone interact. energy: -0.146 local terms energy: -97.477749 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -28.173 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: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -327.692487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.692487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.039086 (E_RNA) where: Base-Base interactions energy: -218.112 where: short stacking energy: -107.933 Base-Backbone interact. energy: -0.002 local terms energy: -109.924832 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -30.827 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -296.182229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.182229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.214630 (E_RNA) where: Base-Base interactions energy: -199.536 where: short stacking energy: -93.793 Base-Backbone interact. energy: -0.558 local terms energy: -96.120076 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -26.570 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: 317 Temperature: 1.250000 Total energy: -293.135978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.135978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.167116 (E_RNA) where: Base-Base interactions energy: -203.960 where: short stacking energy: -79.597 Base-Backbone interact. energy: -0.000 local terms energy: -89.206909 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -18.881 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: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -268.703929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.703929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.883251 (E_RNA) where: Base-Base interactions energy: -182.141 where: short stacking energy: -71.782 Base-Backbone interact. energy: -0.792 local terms energy: -85.949435 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -15.204 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: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -264.618802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.618802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.791523 (E_RNA) where: Base-Base interactions energy: -176.766 where: short stacking energy: -86.028 Base-Backbone interact. energy: -0.004 local terms energy: -88.020742 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -21.960 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -372.435032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.435032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.877666 (E_RNA) where: Base-Base interactions energy: -252.273 where: short stacking energy: -112.836 Base-Backbone interact. energy: -0.041 local terms energy: -120.563502 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -31.532 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -356.651592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.651592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.956673 (E_RNA) where: Base-Base interactions energy: -238.523 where: short stacking energy: -105.096 Base-Backbone interact. energy: 0.101 local terms energy: -118.534809 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -30.946 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -348.854505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.854505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.984983 (E_RNA) where: Base-Base interactions energy: -247.422 where: short stacking energy: -116.634 Base-Backbone interact. energy: -0.052 local terms energy: -101.511063 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -31.254 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -348.830625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.830625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.126138 (E_RNA) where: Base-Base interactions energy: -235.916 where: short stacking energy: -112.802 Base-Backbone interact. energy: -0.017 local terms energy: -113.193257 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -34.032 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: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -321.856930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.856930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.926269 (E_RNA) where: Base-Base interactions energy: -234.970 where: short stacking energy: -108.651 Base-Backbone interact. energy: -0.097 local terms energy: -86.859566 where: bonds (distance) C4'-P energy: -9.780 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -25.187 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: 318 Temperature: 1.150000 Total energy: -331.029845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.029845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.089307 (E_RNA) where: Base-Base interactions energy: -222.099 where: short stacking energy: -110.651 Base-Backbone interact. energy: -0.077 local terms energy: -108.913635 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -32.664 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: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -301.439708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.439708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.482327 (E_RNA) where: Base-Base interactions energy: -196.774 where: short stacking energy: -84.546 Base-Backbone interact. energy: -0.068 local terms energy: -104.640924 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -21.332 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: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -296.314651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.314651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.454497 (E_RNA) where: Base-Base interactions energy: -201.412 where: short stacking energy: -99.098 Base-Backbone interact. energy: 0.189 local terms energy: -95.231215 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -26.844 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: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -263.267817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.267817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.456402 (E_RNA) where: Base-Base interactions energy: -173.319 where: short stacking energy: -75.188 Base-Backbone interact. energy: -0.260 local terms energy: -89.878220 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -20.599 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -274.979351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.979351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.567346 (E_RNA) where: Base-Base interactions energy: -196.239 where: short stacking energy: -87.147 Base-Backbone interact. energy: -0.049 local terms energy: -79.279400 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -18.116 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -355.746444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.746444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.877819 (E_RNA) where: Base-Base interactions energy: -253.016 where: short stacking energy: -100.721 Base-Backbone interact. energy: -0.166 local terms energy: -102.696447 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -23.930 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: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -349.203288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.203288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.243386 (E_RNA) where: Base-Base interactions energy: -235.196 where: short stacking energy: -114.872 Base-Backbone interact. energy: -0.030 local terms energy: -114.017339 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -33.189 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: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -349.340545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.340545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.371323 (E_RNA) where: Base-Base interactions energy: -240.080 where: short stacking energy: -110.788 Base-Backbone interact. energy: -0.001 local terms energy: -109.290448 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -29.704 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: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -343.653455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.653455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.734099 (E_RNA) where: Base-Base interactions energy: -232.740 where: short stacking energy: -112.219 Base-Backbone interact. energy: -0.023 local terms energy: -110.971495 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -30.390 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: 319 Temperature: 1.100000 Total energy: -333.985371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.985371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.050344 (E_RNA) where: Base-Base interactions energy: -223.914 where: short stacking energy: -104.319 Base-Backbone interact. energy: -0.051 local terms energy: -110.085539 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -28.464 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: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -314.734939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.734939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.780706 (E_RNA) where: Base-Base interactions energy: -209.292 where: short stacking energy: -93.334 Base-Backbone interact. energy: -0.114 local terms energy: -105.374758 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -29.363 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: 319 Temperature: 1.200000 Total energy: -326.550537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.550537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.687055 (E_RNA) where: Base-Base interactions energy: -227.519 where: short stacking energy: -105.793 Base-Backbone interact. energy: -0.002 local terms energy: -99.165604 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -11.993 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -28.075 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -293.554560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.554560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.670672 (E_RNA) where: Base-Base interactions energy: -200.769 where: short stacking energy: -96.876 Base-Backbone interact. energy: -0.046 local terms energy: -92.855931 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -28.757 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: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -295.635231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.635231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.727465 (E_RNA) where: Base-Base interactions energy: -198.491 where: short stacking energy: -88.017 Base-Backbone interact. energy: -0.113 local terms energy: -97.123142 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -26.416 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -285.949456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.949456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.998827 (E_RNA) where: Base-Base interactions energy: -196.620 where: short stacking energy: -79.340 Base-Backbone interact. energy: -0.179 local terms energy: -89.199950 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -19.984 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: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -357.672184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.672184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.786696 (E_RNA) where: Base-Base interactions energy: -246.070 where: short stacking energy: -117.914 Base-Backbone interact. energy: -0.035 local terms energy: -111.681926 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -31.273 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -354.876691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.876691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.260701 (E_RNA) where: Base-Base interactions energy: -243.576 where: short stacking energy: -104.949 Base-Backbone interact. energy: -0.302 local terms energy: -111.382620 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -29.819 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: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -350.683694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.683694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.791025 (E_RNA) where: Base-Base interactions energy: -231.630 where: short stacking energy: -114.874 Base-Backbone interact. energy: -0.001 local terms energy: -119.159947 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -32.889 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: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -345.371859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.371859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.510533 (E_RNA) where: Base-Base interactions energy: -234.149 where: short stacking energy: -119.679 Base-Backbone interact. energy: -0.047 local terms energy: -111.314539 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -31.214 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: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -320.038448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.038448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.326314 (E_RNA) where: Base-Base interactions energy: -210.900 where: short stacking energy: -95.385 Base-Backbone interact. energy: -0.533 local terms energy: -108.893064 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -26.731 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -324.326951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.326951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.843766 (E_RNA) where: Base-Base interactions energy: -221.774 where: short stacking energy: -101.633 Base-Backbone interact. energy: -0.058 local terms energy: -103.011437 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -28.329 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -317.272011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.272011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.286617 (E_RNA) where: Base-Base interactions energy: -216.066 where: short stacking energy: -94.480 Base-Backbone interact. energy: 2.199 local terms energy: -103.419511 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -30.635 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: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -299.434122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.434122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.467375 (E_RNA) where: Base-Base interactions energy: -200.978 where: short stacking energy: -89.421 Base-Backbone interact. energy: -0.328 local terms energy: -98.162249 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -13.406 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -23.116 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: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -294.680553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.680553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.753645 (E_RNA) where: Base-Base interactions energy: -206.185 where: short stacking energy: -90.054 Base-Backbone interact. energy: -0.081 local terms energy: -88.486858 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -8.570 tors. eta vs tors. theta energy: -19.045 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: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -280.508551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.508551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.699349 (E_RNA) where: Base-Base interactions energy: -181.796 where: short stacking energy: -81.198 Base-Backbone interact. energy: -0.112 local terms energy: -98.791050 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -20.137 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: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -360.432940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.432940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.545617 (E_RNA) where: Base-Base interactions energy: -249.203 where: short stacking energy: -123.656 Base-Backbone interact. energy: -0.917 local terms energy: -110.425696 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -31.515 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: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -359.432466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.432466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.466486 (E_RNA) where: Base-Base interactions energy: -241.922 where: short stacking energy: -117.830 Base-Backbone interact. energy: 0.534 local terms energy: -118.078944 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -33.491 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -349.999853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.999853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.324160 (E_RNA) where: Base-Base interactions energy: -233.735 where: short stacking energy: -105.437 Base-Backbone interact. energy: -0.422 local terms energy: -116.166480 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -29.456 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: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -329.030633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.030633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.166257 (E_RNA) where: Base-Base interactions energy: -224.960 where: short stacking energy: -103.983 Base-Backbone interact. energy: -0.106 local terms energy: -104.100092 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -28.834 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -341.171072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.171072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.316936 (E_RNA) where: Base-Base interactions energy: -224.162 where: short stacking energy: -105.158 Base-Backbone interact. energy: -0.002 local terms energy: -117.153494 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -31.957 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -328.217801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.217801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.343222 (E_RNA) where: Base-Base interactions energy: -226.655 where: short stacking energy: -103.564 Base-Backbone interact. energy: -0.049 local terms energy: -101.639165 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -30.177 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -310.359477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.359477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.524335 (E_RNA) where: Base-Base interactions energy: -217.350 where: short stacking energy: -98.156 Base-Backbone interact. energy: 1.330 local terms energy: -94.503889 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -26.091 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: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -290.809544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.809544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.916340 (E_RNA) where: Base-Base interactions energy: -194.948 where: short stacking energy: -90.472 Base-Backbone interact. energy: -0.046 local terms energy: -95.922332 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -23.370 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: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -276.842957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.842957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.936221 (E_RNA) where: Base-Base interactions energy: -193.786 where: short stacking energy: -79.235 Base-Backbone interact. energy: -0.380 local terms energy: -82.770567 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -18.643 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: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -268.433442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.433442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.485316 (E_RNA) where: Base-Base interactions energy: -180.223 where: short stacking energy: -83.835 Base-Backbone interact. energy: -0.356 local terms energy: -87.906220 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -13.798 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -21.040 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: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -361.850605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.850605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.151822 (E_RNA) where: Base-Base interactions energy: -249.654 where: short stacking energy: -112.998 Base-Backbone interact. energy: -0.168 local terms energy: -112.330216 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -32.676 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -346.079612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.079612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.112172 (E_RNA) where: Base-Base interactions energy: -233.816 where: short stacking energy: -109.722 Base-Backbone interact. energy: -0.036 local terms energy: -112.259780 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -29.410 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -334.956368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.956368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.538230 (E_RNA) where: Base-Base interactions energy: -233.608 where: short stacking energy: -107.353 Base-Backbone interact. energy: -0.048 local terms energy: -101.882149 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -30.123 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -345.556638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.556638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.633226 (E_RNA) where: Base-Base interactions energy: -229.909 where: short stacking energy: -107.417 Base-Backbone interact. energy: -1.022 local terms energy: -114.701959 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -33.944 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: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -338.595870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.595870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.728645 (E_RNA) where: Base-Base interactions energy: -235.474 where: short stacking energy: -108.646 Base-Backbone interact. energy: -0.009 local terms energy: -103.246280 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -28.065 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -330.996780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.996780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.093310 (E_RNA) where: Base-Base interactions energy: -224.384 where: short stacking energy: -105.301 Base-Backbone interact. energy: -0.862 local terms energy: -105.847336 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -29.529 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -292.501959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.501959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.697061 (E_RNA) where: Base-Base interactions energy: -191.923 where: short stacking energy: -94.119 Base-Backbone interact. energy: -0.176 local terms energy: -100.598101 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -26.702 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: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -284.101026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.101026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.283754 (E_RNA) where: Base-Base interactions energy: -198.019 where: short stacking energy: -92.335 Base-Backbone interact. energy: -0.476 local terms energy: -85.788819 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -12.337 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -18.251 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: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -298.541204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.541204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.683392 (E_RNA) where: Base-Base interactions energy: -209.776 where: short stacking energy: -97.045 Base-Backbone interact. energy: -0.338 local terms energy: -88.569671 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -24.832 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: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -257.324224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.324224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.366500 (E_RNA) where: Base-Base interactions energy: -170.706 where: short stacking energy: -71.199 Base-Backbone interact. energy: -0.528 local terms energy: -86.132883 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -16.045 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: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -358.288745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.288745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.305372 (E_RNA) where: Base-Base interactions energy: -240.159 where: short stacking energy: -115.970 Base-Backbone interact. energy: -0.182 local terms energy: -117.964575 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -33.150 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: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -353.525736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.525736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.247379 (E_RNA) where: Base-Base interactions energy: -244.416 where: short stacking energy: -114.049 Base-Backbone interact. energy: -0.008 local terms energy: -109.823563 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -32.214 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -345.003273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.003273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.026489 (E_RNA) where: Base-Base interactions energy: -240.065 where: short stacking energy: -113.417 Base-Backbone interact. energy: -0.084 local terms energy: -104.877672 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -29.158 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -344.227123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.227123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.277291 (E_RNA) where: Base-Base interactions energy: -232.373 where: short stacking energy: -109.532 Base-Backbone interact. energy: -0.007 local terms energy: -111.896681 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -29.632 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: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -343.794456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.794456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.924466 (E_RNA) where: Base-Base interactions energy: -248.164 where: short stacking energy: -106.952 Base-Backbone interact. energy: -0.046 local terms energy: -95.714345 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -27.873 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: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -302.175530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.175530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.204637 (E_RNA) where: Base-Base interactions energy: -205.579 where: short stacking energy: -110.006 Base-Backbone interact. energy: 1.648 local terms energy: -98.273139 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -26.237 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: 323 Temperature: 1.200000 Total energy: -325.282169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.282169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.909813 (E_RNA) where: Base-Base interactions energy: -230.961 where: short stacking energy: -109.463 Base-Backbone interact. energy: -0.009 local terms energy: -94.939304 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -29.438 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -295.984837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.984837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.137348 (E_RNA) where: Base-Base interactions energy: -199.506 where: short stacking energy: -85.325 Base-Backbone interact. energy: 0.751 local terms energy: -97.382312 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -22.654 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: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -267.241857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.241857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.650478 (E_RNA) where: Base-Base interactions energy: -171.624 where: short stacking energy: -78.688 Base-Backbone interact. energy: -0.096 local terms energy: -95.930478 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -22.140 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -270.453384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.453384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.946518 (E_RNA) where: Base-Base interactions energy: -174.228 where: short stacking energy: -81.871 Base-Backbone interact. energy: -0.171 local terms energy: -96.547043 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -20.257 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: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -359.356883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.356883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.609394 (E_RNA) where: Base-Base interactions energy: -245.123 where: short stacking energy: -110.625 Base-Backbone interact. energy: -0.233 local terms energy: -114.252954 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -28.989 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -357.558351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.558351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.695685 (E_RNA) where: Base-Base interactions energy: -247.360 where: short stacking energy: -119.423 Base-Backbone interact. energy: 0.470 local terms energy: -110.805884 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -27.939 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -351.606918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.606918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.783183 (E_RNA) where: Base-Base interactions energy: -232.394 where: short stacking energy: -111.192 Base-Backbone interact. energy: -0.046 local terms energy: -119.343956 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -33.919 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: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -328.003624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.003624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.003624 (E_RNA) where: Base-Base interactions energy: -221.061 where: short stacking energy: -102.764 Base-Backbone interact. energy: -0.008 local terms energy: -106.934806 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -28.331 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: 324 Temperature: 1.100000 Total energy: -342.673003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.673003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.112347 (E_RNA) where: Base-Base interactions energy: -233.866 where: short stacking energy: -101.912 Base-Backbone interact. energy: -0.124 local terms energy: -109.122744 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -25.720 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: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -306.948665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.948665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.086209 (E_RNA) where: Base-Base interactions energy: -207.114 where: short stacking energy: -98.981 Base-Backbone interact. energy: -0.255 local terms energy: -99.716573 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -20.523 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: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -314.979492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.979492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.979492 (E_RNA) where: Base-Base interactions energy: -216.056 where: short stacking energy: -95.608 Base-Backbone interact. energy: 0.820 local terms energy: -99.742934 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -26.550 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: 324 Temperature: 1.250000 Total energy: -313.438563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.438563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.568288 (E_RNA) where: Base-Base interactions energy: -208.163 where: short stacking energy: -94.490 Base-Backbone interact. energy: -0.422 local terms energy: -104.983233 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -25.497 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -286.113402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.113402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.275784 (E_RNA) where: Base-Base interactions energy: -189.958 where: short stacking energy: -96.477 Base-Backbone interact. energy: 0.871 local terms energy: -97.189265 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -11.007 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -27.093 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: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -270.338144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.338144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.356517 (E_RNA) where: Base-Base interactions energy: -189.272 where: short stacking energy: -86.262 Base-Backbone interact. energy: 0.358 local terms energy: -81.442702 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -4.211 tors. eta vs tors. theta energy: -22.913 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: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -367.257614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.257614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.302157 (E_RNA) where: Base-Base interactions energy: -247.113 where: short stacking energy: -125.156 Base-Backbone interact. energy: -0.000 local terms energy: -120.188749 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -34.807 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: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -361.425298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.425298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.528059 (E_RNA) where: Base-Base interactions energy: -248.243 where: short stacking energy: -117.262 Base-Backbone interact. energy: -0.026 local terms energy: -113.259125 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -30.575 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -354.829752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.829752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.975601 (E_RNA) where: Base-Base interactions energy: -245.779 where: short stacking energy: -113.131 Base-Backbone interact. energy: -0.002 local terms energy: -109.194656 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -31.978 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: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -332.596705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.596705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.852467 (E_RNA) where: Base-Base interactions energy: -226.379 where: short stacking energy: -109.508 Base-Backbone interact. energy: -0.055 local terms energy: -106.418986 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -26.141 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: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -331.085041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.085041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.251545 (E_RNA) where: Base-Base interactions energy: -224.862 where: short stacking energy: -106.835 Base-Backbone interact. energy: -0.443 local terms energy: -105.946512 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -25.753 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -299.416221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.416221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.559477 (E_RNA) where: Base-Base interactions energy: -206.414 where: short stacking energy: -107.561 Base-Backbone interact. energy: -0.128 local terms energy: -93.017295 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -25.751 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: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -320.139698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.139698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.487971 (E_RNA) where: Base-Base interactions energy: -221.205 where: short stacking energy: -102.968 Base-Backbone interact. energy: -0.054 local terms energy: -99.228921 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -25.049 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: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -312.241698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.241698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.623952 (E_RNA) where: Base-Base interactions energy: -209.359 where: short stacking energy: -91.659 Base-Backbone interact. energy: -0.023 local terms energy: -103.241433 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -29.127 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -266.302146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.302146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.667271 (E_RNA) where: Base-Base interactions energy: -184.621 where: short stacking energy: -87.459 Base-Backbone interact. energy: -0.094 local terms energy: -81.952417 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -20.226 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -282.690766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.690766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.690766 (E_RNA) where: Base-Base interactions energy: -189.682 where: short stacking energy: -83.874 Base-Backbone interact. energy: -0.209 local terms energy: -92.800109 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -20.639 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: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -362.895324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.895324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.484715 (E_RNA) where: Base-Base interactions energy: -241.975 where: short stacking energy: -121.634 Base-Backbone interact. energy: -0.005 local terms energy: -121.504618 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -36.215 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: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -354.990934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.990934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.187194 (E_RNA) where: Base-Base interactions energy: -241.058 where: short stacking energy: -119.383 Base-Backbone interact. energy: -0.017 local terms energy: -114.112241 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -32.846 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: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -339.298358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.298358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.393140 (E_RNA) where: Base-Base interactions energy: -235.065 where: short stacking energy: -113.590 Base-Backbone interact. energy: -0.206 local terms energy: -104.122132 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -29.793 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -352.457152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.457152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.484888 (E_RNA) where: Base-Base interactions energy: -246.418 where: short stacking energy: -112.790 Base-Backbone interact. energy: -0.401 local terms energy: -105.666128 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -28.387 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: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -328.192714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.192714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.339028 (E_RNA) where: Base-Base interactions energy: -219.739 where: short stacking energy: -95.006 Base-Backbone interact. energy: -0.021 local terms energy: -108.579362 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -27.435 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -287.560145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.560145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.569481 (E_RNA) where: Base-Base interactions energy: -193.909 where: short stacking energy: -88.509 Base-Backbone interact. energy: 0.015 local terms energy: -93.675000 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -17.394 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: 326 Temperature: 1.200000 Total energy: -302.128006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.128006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.369866 (E_RNA) where: Base-Base interactions energy: -204.880 where: short stacking energy: -86.828 Base-Backbone interact. energy: -0.126 local terms energy: -97.363824 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -26.904 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -306.827253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.827253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.132430 (E_RNA) where: Base-Base interactions energy: -213.353 where: short stacking energy: -97.478 Base-Backbone interact. energy: -0.002 local terms energy: -93.778267 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -13.684 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -26.256 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -292.350109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.350109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.404210 (E_RNA) where: Base-Base interactions energy: -201.516 where: short stacking energy: -81.733 Base-Backbone interact. energy: -0.164 local terms energy: -90.723722 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -20.651 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: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -299.747777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.747777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.747777 (E_RNA) where: Base-Base interactions energy: -201.596 where: short stacking energy: -90.924 Base-Backbone interact. energy: -0.154 local terms energy: -97.997856 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -26.076 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: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -366.806362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.806362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.045639 (E_RNA) where: Base-Base interactions energy: -256.737 where: short stacking energy: -121.491 Base-Backbone interact. energy: 0.561 local terms energy: -110.869441 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -350.543841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.543841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.606504 (E_RNA) where: Base-Base interactions energy: -247.515 where: short stacking energy: -119.221 Base-Backbone interact. energy: 2.062 local terms energy: -105.153653 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -30.609 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: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -347.414261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.414261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.606699 (E_RNA) where: Base-Base interactions energy: -231.542 where: short stacking energy: -113.764 Base-Backbone interact. energy: -0.006 local terms energy: -116.058007 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -32.403 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -336.334540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.334540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.572491 (E_RNA) where: Base-Base interactions energy: -228.711 where: short stacking energy: -93.896 Base-Backbone interact. energy: -0.150 local terms energy: -107.711444 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -25.932 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: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -322.759306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.759306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.877185 (E_RNA) where: Base-Base interactions energy: -218.754 where: short stacking energy: -100.489 Base-Backbone interact. energy: 0.517 local terms energy: -104.639799 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -27.719 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -309.490059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.490059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.604702 (E_RNA) where: Base-Base interactions energy: -210.024 where: short stacking energy: -88.887 Base-Backbone interact. energy: -0.025 local terms energy: -99.556297 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -26.943 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: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -294.553896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.553896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.948945 (E_RNA) where: Base-Base interactions energy: -195.210 where: short stacking energy: -93.734 Base-Backbone interact. energy: -0.516 local terms energy: -99.222844 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -22.370 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -283.927107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.927107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.981290 (E_RNA) where: Base-Base interactions energy: -197.933 where: short stacking energy: -89.369 Base-Backbone interact. energy: -0.072 local terms energy: -85.975823 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -22.681 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: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -270.722016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.722016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.784511 (E_RNA) where: Base-Base interactions energy: -183.745 where: short stacking energy: -83.169 Base-Backbone interact. energy: -0.102 local terms energy: -86.937631 where: bonds (distance) C4'-P energy: -11.418 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -28.938 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: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -277.038027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.038027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.123885 (E_RNA) where: Base-Base interactions energy: -190.715 where: short stacking energy: -84.804 Base-Backbone interact. energy: 0.200 local terms energy: -86.609045 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -20.843 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -359.343340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.343340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.358234 (E_RNA) where: Base-Base interactions energy: -234.571 where: short stacking energy: -111.644 Base-Backbone interact. energy: -0.019 local terms energy: -124.768783 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -33.183 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: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -350.307274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.307274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.510427 (E_RNA) where: Base-Base interactions energy: -235.560 where: short stacking energy: -110.972 Base-Backbone interact. energy: -0.238 local terms energy: -114.712083 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -30.409 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: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -342.550086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.550086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.560034 (E_RNA) where: Base-Base interactions energy: -226.960 where: short stacking energy: -104.552 Base-Backbone interact. energy: -0.366 local terms energy: -115.233549 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -31.903 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: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -340.995863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.995863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.109114 (E_RNA) where: Base-Base interactions energy: -233.764 where: short stacking energy: -111.569 Base-Backbone interact. energy: -0.624 local terms energy: -106.721412 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -26.992 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -331.096122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.096122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.151805 (E_RNA) where: Base-Base interactions energy: -222.461 where: short stacking energy: -101.230 Base-Backbone interact. energy: -0.073 local terms energy: -108.617958 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -26.828 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -294.111637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.111637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.230167 (E_RNA) where: Base-Base interactions energy: -204.158 where: short stacking energy: -81.949 Base-Backbone interact. energy: -0.136 local terms energy: -89.936379 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -17.303 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -320.777575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.777575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.838720 (E_RNA) where: Base-Base interactions energy: -216.569 where: short stacking energy: -100.495 Base-Backbone interact. energy: 0.175 local terms energy: -104.444919 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -29.276 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: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -302.062849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.062849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.516300 (E_RNA) where: Base-Base interactions energy: -207.346 where: short stacking energy: -92.818 Base-Backbone interact. energy: 0.489 local terms energy: -95.660041 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -25.120 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -277.121237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.121237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.470609 (E_RNA) where: Base-Base interactions energy: -189.214 where: short stacking energy: -89.492 Base-Backbone interact. energy: -0.142 local terms energy: -88.114158 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -6.629 tors. eta vs tors. theta energy: -21.978 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -259.625086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.625086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.884064 (E_RNA) where: Base-Base interactions energy: -177.206 where: short stacking energy: -82.925 Base-Backbone interact. energy: -0.038 local terms energy: -82.639866 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -18.066 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: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -363.670291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.670291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.674965 (E_RNA) where: Base-Base interactions energy: -245.219 where: short stacking energy: -115.575 Base-Backbone interact. energy: -0.014 local terms energy: -118.442373 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -31.828 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: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -355.161560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.161560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.337575 (E_RNA) where: Base-Base interactions energy: -241.634 where: short stacking energy: -119.800 Base-Backbone interact. energy: -0.036 local terms energy: -113.667738 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -31.755 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -341.894792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.894792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.055067 (E_RNA) where: Base-Base interactions energy: -234.542 where: short stacking energy: -114.313 Base-Backbone interact. energy: -0.205 local terms energy: -107.308411 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -29.592 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: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -345.397294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.397294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.481337 (E_RNA) where: Base-Base interactions energy: -233.169 where: short stacking energy: -119.192 Base-Backbone interact. energy: -0.071 local terms energy: -112.241511 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -31.381 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: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -326.471968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.471968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.629824 (E_RNA) where: Base-Base interactions energy: -219.599 where: short stacking energy: -93.489 Base-Backbone interact. energy: -0.111 local terms energy: -106.920533 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -26.804 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: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -324.660339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.660339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.000401 (E_RNA) where: Base-Base interactions energy: -216.883 where: short stacking energy: -104.633 Base-Backbone interact. energy: -0.003 local terms energy: -108.115023 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -32.319 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: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -295.968625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.968625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.013128 (E_RNA) where: Base-Base interactions energy: -194.507 where: short stacking energy: -93.379 Base-Backbone interact. energy: -0.070 local terms energy: -101.435709 where: bonds (distance) C4'-P energy: -12.103 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -27.275 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: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -306.146818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.146818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.402577 (E_RNA) where: Base-Base interactions energy: -214.836 where: short stacking energy: -96.519 Base-Backbone interact. energy: -0.131 local terms energy: -91.434676 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -24.817 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: 329 Temperature: 1.300000 Total energy: -300.461665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.461665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.580455 (E_RNA) where: Base-Base interactions energy: -213.016 where: short stacking energy: -98.581 Base-Backbone interact. energy: -0.008 local terms energy: -87.556555 where: bonds (distance) C4'-P energy: -11.370 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -28.863 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -274.752199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.752199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.921428 (E_RNA) where: Base-Base interactions energy: -172.585 where: short stacking energy: -81.954 Base-Backbone interact. energy: 0.244 local terms energy: -102.580310 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -20.462 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -363.238460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.238460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.330878 (E_RNA) where: Base-Base interactions energy: -241.774 where: short stacking energy: -114.308 Base-Backbone interact. energy: 0.925 local terms energy: -122.481872 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -34.601 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: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -358.905468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.905468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.997076 (E_RNA) where: Base-Base interactions energy: -241.024 where: short stacking energy: -117.521 Base-Backbone interact. energy: -0.003 local terms energy: -117.969306 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -35.531 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: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -353.046595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.046595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.138041 (E_RNA) where: Base-Base interactions energy: -238.068 where: short stacking energy: -107.357 Base-Backbone interact. energy: -0.041 local terms energy: -115.029360 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -32.489 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -328.072653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.072653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.267985 (E_RNA) where: Base-Base interactions energy: -222.762 where: short stacking energy: -109.694 Base-Backbone interact. energy: -0.016 local terms energy: -105.489552 where: bonds (distance) C4'-P energy: -11.646 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -32.992 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: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -334.354494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.354494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.823569 (E_RNA) where: Base-Base interactions energy: -230.660 where: short stacking energy: -112.858 Base-Backbone interact. energy: -0.024 local terms energy: -104.139366 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -31.306 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -326.893286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.893286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.005560 (E_RNA) where: Base-Base interactions energy: -228.576 where: short stacking energy: -110.892 Base-Backbone interact. energy: -0.006 local terms energy: -98.423561 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -27.082 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: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -302.651860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.651860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.779013 (E_RNA) where: Base-Base interactions energy: -207.096 where: short stacking energy: -97.938 Base-Backbone interact. energy: -0.118 local terms energy: -95.565036 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -22.771 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -278.983207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.983207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.444876 (E_RNA) where: Base-Base interactions energy: -194.129 where: short stacking energy: -79.175 Base-Backbone interact. energy: -0.169 local terms energy: -85.147621 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -21.727 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -305.811125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.811125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.960434 (E_RNA) where: Base-Base interactions energy: -214.348 where: short stacking energy: -109.009 Base-Backbone interact. energy: -0.018 local terms energy: -91.594649 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -29.260 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: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -298.459214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.459214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.612925 (E_RNA) where: Base-Base interactions energy: -208.768 where: short stacking energy: -84.913 Base-Backbone interact. energy: -0.165 local terms energy: -89.679368 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -22.727 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: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -365.773373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.773373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.216881 (E_RNA) where: Base-Base interactions energy: -244.368 where: short stacking energy: -123.797 Base-Backbone interact. energy: -0.007 local terms energy: -121.842792 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -34.569 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -364.769226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.769226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.825435 (E_RNA) where: Base-Base interactions energy: -250.319 where: short stacking energy: -124.113 Base-Backbone interact. energy: -0.000 local terms energy: -114.505998 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -34.107 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: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -360.716979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.716979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.752149 (E_RNA) where: Base-Base interactions energy: -238.760 where: short stacking energy: -121.960 Base-Backbone interact. energy: -0.005 local terms energy: -121.986777 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -339.961336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.961336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.012823 (E_RNA) where: Base-Base interactions energy: -230.644 where: short stacking energy: -109.735 Base-Backbone interact. energy: -0.098 local terms energy: -109.270593 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -28.610 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -313.390246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.390246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.405033 (E_RNA) where: Base-Base interactions energy: -214.369 where: short stacking energy: -93.116 Base-Backbone interact. energy: 0.051 local terms energy: -99.086551 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -22.548 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: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -324.877431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.877431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.003063 (E_RNA) where: Base-Base interactions energy: -230.022 where: short stacking energy: -106.274 Base-Backbone interact. energy: -0.002 local terms energy: -94.979491 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -28.377 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: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -316.158797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.158797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.310606 (E_RNA) where: Base-Base interactions energy: -222.284 where: short stacking energy: -101.675 Base-Backbone interact. energy: -0.125 local terms energy: -93.902018 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -24.229 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -290.534112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.534112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.677690 (E_RNA) where: Base-Base interactions energy: -193.855 where: short stacking energy: -85.278 Base-Backbone interact. energy: 0.541 local terms energy: -97.363904 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -23.730 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -317.146142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.146142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.322633 (E_RNA) where: Base-Base interactions energy: -206.512 where: short stacking energy: -101.547 Base-Backbone interact. energy: 3.811 local terms energy: -114.621684 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -30.162 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: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -262.764670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.764670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.802358 (E_RNA) where: Base-Base interactions energy: -179.846 where: short stacking energy: -84.786 Base-Backbone interact. energy: -0.927 local terms energy: -82.029683 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -17.149 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: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -358.407756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.407756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.512029 (E_RNA) where: Base-Base interactions energy: -244.218 where: short stacking energy: -120.129 Base-Backbone interact. energy: -0.004 local terms energy: -114.290175 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -348.134493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.134493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.268735 (E_RNA) where: Base-Base interactions energy: -243.115 where: short stacking energy: -115.664 Base-Backbone interact. energy: -0.126 local terms energy: -105.028109 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -28.126 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: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -347.417811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.417811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.767194 (E_RNA) where: Base-Base interactions energy: -239.825 where: short stacking energy: -107.452 Base-Backbone interact. energy: 0.472 local terms energy: -108.413945 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -23.699 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -345.405000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.405000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.430502 (E_RNA) where: Base-Base interactions energy: -235.275 where: short stacking energy: -109.761 Base-Backbone interact. energy: -0.003 local terms energy: -110.152381 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -32.689 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: 332 Temperature: 1.100000 Total energy: -322.591641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.591641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.710729 (E_RNA) where: Base-Base interactions energy: -221.364 where: short stacking energy: -102.222 Base-Backbone interact. energy: -0.162 local terms energy: -101.184388 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -27.129 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -321.025835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.025835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.268046 (E_RNA) where: Base-Base interactions energy: -225.042 where: short stacking energy: -103.290 Base-Backbone interact. energy: -0.735 local terms energy: -95.491058 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -24.874 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -321.163215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.163215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.267288 (E_RNA) where: Base-Base interactions energy: -219.519 where: short stacking energy: -92.001 Base-Backbone interact. energy: 0.088 local terms energy: -101.836056 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -25.488 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: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -279.695668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.695668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.818198 (E_RNA) where: Base-Base interactions energy: -178.638 where: short stacking energy: -77.824 Base-Backbone interact. energy: -0.503 local terms energy: -100.676865 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -18.805 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: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -299.435065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.435065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.073892 (E_RNA) where: Base-Base interactions energy: -206.082 where: short stacking energy: -97.659 Base-Backbone interact. energy: -0.307 local terms energy: -93.685409 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -26.122 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -271.919144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.919144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.974235 (E_RNA) where: Base-Base interactions energy: -190.694 where: short stacking energy: -86.568 Base-Backbone interact. energy: -0.163 local terms energy: -81.116934 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -12.495 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -16.705 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: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -363.820770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.820770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.018868 (E_RNA) where: Base-Base interactions energy: -245.230 where: short stacking energy: -120.701 Base-Backbone interact. energy: -0.224 local terms energy: -118.564819 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -31.356 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: 333 Temperature: 0.950000 Total energy: -363.534710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.534710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.652763 (E_RNA) where: Base-Base interactions energy: -249.144 where: short stacking energy: -117.432 Base-Backbone interact. energy: -0.001 local terms energy: -114.507823 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -32.809 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -360.244735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.244735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.342035 (E_RNA) where: Base-Base interactions energy: -249.334 where: short stacking energy: -120.339 Base-Backbone interact. energy: -0.010 local terms energy: -110.997811 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -33.508 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: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -348.913280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.913280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.026865 (E_RNA) where: Base-Base interactions energy: -242.112 where: short stacking energy: -116.331 Base-Backbone interact. energy: -0.005 local terms energy: -106.909461 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -31.453 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -334.651970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.651970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.762818 (E_RNA) where: Base-Base interactions energy: -232.864 where: short stacking energy: -107.771 Base-Backbone interact. energy: -0.007 local terms energy: -101.892596 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -28.690 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: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -320.839618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.839618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.378025 (E_RNA) where: Base-Base interactions energy: -214.960 where: short stacking energy: -98.462 Base-Backbone interact. energy: -0.815 local terms energy: -105.603063 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -28.362 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -325.514629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.514629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.733061 (E_RNA) where: Base-Base interactions energy: -224.830 where: short stacking energy: -108.339 Base-Backbone interact. energy: -0.099 local terms energy: -100.803676 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -14.400 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -30.824 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: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -313.290417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.290417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.397090 (E_RNA) where: Base-Base interactions energy: -213.172 where: short stacking energy: -102.334 Base-Backbone interact. energy: -0.005 local terms energy: -100.219399 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -28.659 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: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -283.877085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.877085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.907770 (E_RNA) where: Base-Base interactions energy: -196.337 where: short stacking energy: -94.894 Base-Backbone interact. energy: -0.022 local terms energy: -87.549276 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -22.628 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: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -265.670236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.670236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.844318 (E_RNA) where: Base-Base interactions energy: -174.794 where: short stacking energy: -71.949 Base-Backbone interact. energy: -0.423 local terms energy: -90.627151 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -14.025 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: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -363.561118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.561118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.702780 (E_RNA) where: Base-Base interactions energy: -259.418 where: short stacking energy: -122.265 Base-Backbone interact. energy: -0.079 local terms energy: -104.205371 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -30.335 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -357.219830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.219830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.254597 (E_RNA) where: Base-Base interactions energy: -237.020 where: short stacking energy: -118.745 Base-Backbone interact. energy: -0.031 local terms energy: -120.203890 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -34.723 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: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -345.619194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.619194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.787631 (E_RNA) where: Base-Base interactions energy: -231.716 where: short stacking energy: -112.123 Base-Backbone interact. energy: -0.296 local terms energy: -113.774980 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -32.311 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -352.008506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.008506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.139355 (E_RNA) where: Base-Base interactions energy: -239.835 where: short stacking energy: -115.495 Base-Backbone interact. energy: 0.948 local terms energy: -113.252304 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -31.497 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: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -328.482505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.482505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.788586 (E_RNA) where: Base-Base interactions energy: -214.525 where: short stacking energy: -96.457 Base-Backbone interact. energy: -0.435 local terms energy: -113.827756 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -32.741 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: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -306.883418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.883418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.925505 (E_RNA) where: Base-Base interactions energy: -207.140 where: short stacking energy: -96.503 Base-Backbone interact. energy: 0.024 local terms energy: -99.808748 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -25.371 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: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -329.430596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.430596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.449332 (E_RNA) where: Base-Base interactions energy: -219.985 where: short stacking energy: -94.113 Base-Backbone interact. energy: -0.119 local terms energy: -109.345651 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -26.476 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: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -318.883586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.883586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.191004 (E_RNA) where: Base-Base interactions energy: -225.928 where: short stacking energy: -100.865 Base-Backbone interact. energy: -0.115 local terms energy: -93.148319 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -25.694 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -262.425364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.425364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.479957 (E_RNA) where: Base-Base interactions energy: -170.484 where: short stacking energy: -78.948 Base-Backbone interact. energy: -0.443 local terms energy: -91.552931 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -19.581 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: 334 Temperature: 1.350000 Total energy: -264.977288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.977288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.405496 (E_RNA) where: Base-Base interactions energy: -176.491 where: short stacking energy: -78.779 Base-Backbone interact. energy: -0.051 local terms energy: -88.863247 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -14.235 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -21.493 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: 335 Temperature: 0.900000 Total energy: -361.083875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.083875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.151141 (E_RNA) where: Base-Base interactions energy: -252.911 where: short stacking energy: -127.997 Base-Backbone interact. energy: -0.022 local terms energy: -108.217832 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -29.785 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -360.046414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.046414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.223464 (E_RNA) where: Base-Base interactions energy: -245.118 where: short stacking energy: -123.307 Base-Backbone interact. energy: -0.003 local terms energy: -115.102072 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -31.830 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: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -338.300738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.300738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.342939 (E_RNA) where: Base-Base interactions energy: -226.112 where: short stacking energy: -108.767 Base-Backbone interact. energy: -0.013 local terms energy: -112.217247 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -29.350 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -336.836075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.836075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.846730 (E_RNA) where: Base-Base interactions energy: -238.288 where: short stacking energy: -107.014 Base-Backbone interact. energy: -0.736 local terms energy: -97.822340 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -28.706 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: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -336.253473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.253473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.963687 (E_RNA) where: Base-Base interactions energy: -233.299 where: short stacking energy: -116.281 Base-Backbone interact. energy: -0.235 local terms energy: -103.429437 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -29.382 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -331.437496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.437496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.716321 (E_RNA) where: Base-Base interactions energy: -225.408 where: short stacking energy: -105.138 Base-Backbone interact. energy: -0.014 local terms energy: -106.293801 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -29.082 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: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -288.374090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.374090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.731797 (E_RNA) where: Base-Base interactions energy: -196.651 where: short stacking energy: -101.521 Base-Backbone interact. energy: -0.054 local terms energy: -92.027061 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -21.528 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: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -291.593522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.593522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.823276 (E_RNA) where: Base-Base interactions energy: -198.334 where: short stacking energy: -91.254 Base-Backbone interact. energy: -0.254 local terms energy: -93.234446 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -24.156 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -260.100599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.100599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.468152 (E_RNA) where: Base-Base interactions energy: -175.296 where: short stacking energy: -91.295 Base-Backbone interact. energy: -0.256 local terms energy: -84.915754 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -13.410 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -20.944 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -270.770167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.770167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.163858 (E_RNA) where: Base-Base interactions energy: -188.246 where: short stacking energy: -82.737 Base-Backbone interact. energy: 0.105 local terms energy: -83.023465 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -20.282 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -366.367677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.367677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.444416 (E_RNA) where: Base-Base interactions energy: -249.761 where: short stacking energy: -121.099 Base-Backbone interact. energy: -0.041 local terms energy: -116.642148 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -35.638 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: 336 Temperature: 0.950000 Total energy: -354.664019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.664019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.796883 (E_RNA) where: Base-Base interactions energy: -241.395 where: short stacking energy: -115.653 Base-Backbone interact. energy: -0.005 local terms energy: -113.396923 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -29.614 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -355.026336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.026336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.326088 (E_RNA) where: Base-Base interactions energy: -241.267 where: short stacking energy: -113.970 Base-Backbone interact. energy: -0.012 local terms energy: -114.046756 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -29.942 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: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -336.209749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.209749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.255354 (E_RNA) where: Base-Base interactions energy: -230.064 where: short stacking energy: -112.372 Base-Backbone interact. energy: -0.237 local terms energy: -105.954817 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -29.177 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: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -338.218422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.218422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.456051 (E_RNA) where: Base-Base interactions energy: -223.314 where: short stacking energy: -108.947 Base-Backbone interact. energy: -0.256 local terms energy: -114.886246 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -33.195 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -331.743152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.743152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.846467 (E_RNA) where: Base-Base interactions energy: -225.840 where: short stacking energy: -105.348 Base-Backbone interact. energy: -0.003 local terms energy: -106.002769 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -29.169 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: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -309.148433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.148433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.653785 (E_RNA) where: Base-Base interactions energy: -215.755 where: short stacking energy: -107.358 Base-Backbone interact. energy: -0.096 local terms energy: -93.803231 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -26.946 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -281.607076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.607076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.748726 (E_RNA) where: Base-Base interactions energy: -180.265 where: short stacking energy: -84.038 Base-Backbone interact. energy: -0.352 local terms energy: -101.131200 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -22.256 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: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -271.113961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.113961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.602952 (E_RNA) where: Base-Base interactions energy: -180.533 where: short stacking energy: -87.812 Base-Backbone interact. energy: -0.027 local terms energy: -91.042847 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -24.483 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -281.292268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.292268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.316684 (E_RNA) where: Base-Base interactions energy: -190.952 where: short stacking energy: -89.063 Base-Backbone interact. energy: 0.519 local terms energy: -90.883328 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -19.027 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: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -360.105605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.105605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.105605 (E_RNA) where: Base-Base interactions energy: -246.331 where: short stacking energy: -118.875 Base-Backbone interact. energy: -0.244 local terms energy: -113.531159 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -29.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -346.136069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.136069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.563678 (E_RNA) where: Base-Base interactions energy: -232.566 where: short stacking energy: -115.043 Base-Backbone interact. energy: -0.008 local terms energy: -113.990443 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -35.000 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: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -345.357897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.357897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.473203 (E_RNA) where: Base-Base interactions energy: -230.280 where: short stacking energy: -107.882 Base-Backbone interact. energy: -0.563 local terms energy: -114.630826 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -32.119 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: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -348.531997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.531997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.853873 (E_RNA) where: Base-Base interactions energy: -232.891 where: short stacking energy: -112.448 Base-Backbone interact. energy: -0.007 local terms energy: -115.955483 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -32.680 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: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -330.848969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.848969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.124402 (E_RNA) where: Base-Base interactions energy: -223.053 where: short stacking energy: -106.247 Base-Backbone interact. energy: -0.068 local terms energy: -108.003254 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -29.165 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -332.789473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.789473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.061726 (E_RNA) where: Base-Base interactions energy: -225.010 where: short stacking energy: -107.250 Base-Backbone interact. energy: -0.659 local terms energy: -107.392182 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -31.646 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: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -301.176433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.176433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.390484 (E_RNA) where: Base-Base interactions energy: -210.990 where: short stacking energy: -99.664 Base-Backbone interact. energy: -0.210 local terms energy: -90.190870 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -26.218 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -288.019510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.019510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.265637 (E_RNA) where: Base-Base interactions energy: -190.660 where: short stacking energy: -76.223 Base-Backbone interact. energy: -0.060 local terms energy: -97.546118 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -287.918179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.918179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.092945 (E_RNA) where: Base-Base interactions energy: -197.297 where: short stacking energy: -93.856 Base-Backbone interact. energy: -0.124 local terms energy: -90.672198 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -27.092 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: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -263.918758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.918758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.955341 (E_RNA) where: Base-Base interactions energy: -177.073 where: short stacking energy: -69.756 Base-Backbone interact. energy: -0.316 local terms energy: -86.565861 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -7.647 tors. eta vs tors. theta energy: -16.631 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: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -364.170800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.170800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.398230 (E_RNA) where: Base-Base interactions energy: -252.965 where: short stacking energy: -117.664 Base-Backbone interact. energy: -0.007 local terms energy: -111.425662 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -27.174 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -346.195697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.195697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.866364 (E_RNA) where: Base-Base interactions energy: -234.875 where: short stacking energy: -116.789 Base-Backbone interact. energy: -0.605 local terms energy: -111.386760 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -29.335 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -356.761656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.761656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.910042 (E_RNA) where: Base-Base interactions energy: -244.584 where: short stacking energy: -110.201 Base-Backbone interact. energy: -0.072 local terms energy: -112.254178 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -26.247 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: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -347.445283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.445283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.479496 (E_RNA) where: Base-Base interactions energy: -236.687 where: short stacking energy: -106.146 Base-Backbone interact. energy: -0.334 local terms energy: -110.459242 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -31.570 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: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -341.540129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.540129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.687127 (E_RNA) where: Base-Base interactions energy: -228.966 where: short stacking energy: -112.668 Base-Backbone interact. energy: -0.002 local terms energy: -112.718534 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -31.588 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: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -336.158805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.158805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.321415 (E_RNA) where: Base-Base interactions energy: -227.510 where: short stacking energy: -111.680 Base-Backbone interact. energy: 0.219 local terms energy: -109.030345 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -13.305 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -30.837 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: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -294.542634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.542634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.658346 (E_RNA) where: Base-Base interactions energy: -193.195 where: short stacking energy: -90.140 Base-Backbone interact. energy: -0.281 local terms energy: -101.182687 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -24.014 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: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -319.797489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.797489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.005482 (E_RNA) where: Base-Base interactions energy: -227.310 where: short stacking energy: -101.139 Base-Backbone interact. energy: 2.493 local terms energy: -95.188716 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -23.529 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -254.454990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.454990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.472631 (E_RNA) where: Base-Base interactions energy: -164.540 where: short stacking energy: -72.033 Base-Backbone interact. energy: -0.072 local terms energy: -89.860751 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -17.595 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: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -287.117411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.117411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.243780 (E_RNA) where: Base-Base interactions energy: -201.556 where: short stacking energy: -87.390 Base-Backbone interact. energy: -0.151 local terms energy: -85.536884 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -22.551 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -366.414917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.414917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.414917 (E_RNA) where: Base-Base interactions energy: -249.350 where: short stacking energy: -122.976 Base-Backbone interact. energy: -0.022 local terms energy: -117.042559 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -34.792 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: 339 Temperature: 0.950000 Total energy: -359.690453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.690453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.714826 (E_RNA) where: Base-Base interactions energy: -247.726 where: short stacking energy: -114.498 Base-Backbone interact. energy: 0.018 local terms energy: -112.006667 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -29.728 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: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -348.753998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.753998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.913295 (E_RNA) where: Base-Base interactions energy: -241.507 where: short stacking energy: -112.901 Base-Backbone interact. energy: 1.257 local terms energy: -108.663076 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -32.455 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: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -352.048025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.048025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.692768 (E_RNA) where: Base-Base interactions energy: -232.893 where: short stacking energy: -121.801 Base-Backbone interact. energy: -0.470 local terms energy: -119.329684 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -34.200 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -326.046558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.046558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.270813 (E_RNA) where: Base-Base interactions energy: -221.986 where: short stacking energy: -107.804 Base-Backbone interact. energy: 0.378 local terms energy: -104.662702 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -29.506 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -321.010977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.010977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.356631 (E_RNA) where: Base-Base interactions energy: -218.397 where: short stacking energy: -102.405 Base-Backbone interact. energy: -0.084 local terms energy: -102.874918 where: bonds (distance) C4'-P energy: -11.199 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -27.952 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: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -295.970462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.970462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.003794 (E_RNA) where: Base-Base interactions energy: -193.892 where: short stacking energy: -90.614 Base-Backbone interact. energy: -0.059 local terms energy: -102.052689 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -26.126 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: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -309.393033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.393033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.422750 (E_RNA) where: Base-Base interactions energy: -209.199 where: short stacking energy: -93.477 Base-Backbone interact. energy: 0.707 local terms energy: -100.930781 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -24.765 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -272.169814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.169814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.257440 (E_RNA) where: Base-Base interactions energy: -192.634 where: short stacking energy: -94.284 Base-Backbone interact. energy: -0.454 local terms energy: -79.169847 where: bonds (distance) C4'-P energy: -9.076 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -22.317 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: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -301.205841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.205841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.328981 (E_RNA) where: Base-Base interactions energy: -208.548 where: short stacking energy: -92.322 Base-Backbone interact. energy: -0.032 local terms energy: -92.749166 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -23.981 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: 340 Temperature: 0.900000 Total energy: -359.077090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.077090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.391146 (E_RNA) where: Base-Base interactions energy: -246.313 where: short stacking energy: -111.257 Base-Backbone interact. energy: -0.026 local terms energy: -113.051747 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -26.213 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -358.047874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.047874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.209056 (E_RNA) where: Base-Base interactions energy: -240.120 where: short stacking energy: -117.885 Base-Backbone interact. energy: -0.006 local terms energy: -118.083413 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -357.626563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.626563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.697386 (E_RNA) where: Base-Base interactions energy: -244.434 where: short stacking energy: -126.293 Base-Backbone interact. energy: -0.003 local terms energy: -113.260837 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -34.469 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: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -338.320336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.320336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.400857 (E_RNA) where: Base-Base interactions energy: -227.071 where: short stacking energy: -115.106 Base-Backbone interact. energy: -0.509 local terms energy: -110.821701 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -33.213 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: 340 Temperature: 1.100000 Total energy: -339.035443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.035443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.328848 (E_RNA) where: Base-Base interactions energy: -237.302 where: short stacking energy: -108.575 Base-Backbone interact. energy: -0.204 local terms energy: -101.822107 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -10.604 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -30.459 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: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -311.795054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.795054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.845551 (E_RNA) where: Base-Base interactions energy: -215.136 where: short stacking energy: -93.652 Base-Backbone interact. energy: 0.443 local terms energy: -97.152634 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -27.038 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: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -318.507885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.507885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.888589 (E_RNA) where: Base-Base interactions energy: -217.938 where: short stacking energy: -107.372 Base-Backbone interact. energy: -0.724 local terms energy: -100.226603 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -26.837 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -302.957432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.957432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.131720 (E_RNA) where: Base-Base interactions energy: -208.418 where: short stacking energy: -97.057 Base-Backbone interact. energy: -0.010 local terms energy: -94.704056 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -21.888 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -277.204257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.204257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.326976 (E_RNA) where: Base-Base interactions energy: -192.984 where: short stacking energy: -90.021 Base-Backbone interact. energy: -0.432 local terms energy: -83.911205 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -24.136 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: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -267.736001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.736001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.937928 (E_RNA) where: Base-Base interactions energy: -170.030 where: short stacking energy: -77.621 Base-Backbone interact. energy: 2.680 local terms energy: -100.587490 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -20.337 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: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -360.261444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.261444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.336375 (E_RNA) where: Base-Base interactions energy: -245.542 where: short stacking energy: -113.241 Base-Backbone interact. energy: 0.578 local terms energy: -115.372854 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -30.509 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: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -357.970001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.970001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.228848 (E_RNA) where: Base-Base interactions energy: -249.905 where: short stacking energy: -119.784 Base-Backbone interact. energy: -0.011 local terms energy: -108.313563 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -31.550 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -344.889967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.889967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.124205 (E_RNA) where: Base-Base interactions energy: -230.514 where: short stacking energy: -103.673 Base-Backbone interact. energy: 0.441 local terms energy: -115.051585 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -28.575 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: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -352.177853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.177853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.210719 (E_RNA) where: Base-Base interactions energy: -251.431 where: short stacking energy: -124.854 Base-Backbone interact. energy: -0.631 local terms energy: -100.148379 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -6.371 tors. eta vs tors. theta energy: -33.439 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -310.055647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.055647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.087423 (E_RNA) where: Base-Base interactions energy: -194.440 where: short stacking energy: -93.022 Base-Backbone interact. energy: -0.002 local terms energy: -115.645243 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -30.238 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: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -322.108152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.108152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.194351 (E_RNA) where: Base-Base interactions energy: -224.551 where: short stacking energy: -104.845 Base-Backbone interact. energy: -0.061 local terms energy: -97.581688 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -28.748 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: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -299.888618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.888618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.022048 (E_RNA) where: Base-Base interactions energy: -207.744 where: short stacking energy: -86.050 Base-Backbone interact. energy: -0.425 local terms energy: -91.853016 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -20.218 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: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -269.949602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.949602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.710962 (E_RNA) where: Base-Base interactions energy: -182.950 where: short stacking energy: -89.136 Base-Backbone interact. energy: -0.199 local terms energy: -87.561951 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -17.914 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -291.037340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.037340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.076051 (E_RNA) where: Base-Base interactions energy: -201.210 where: short stacking energy: -95.325 Base-Backbone interact. energy: -0.125 local terms energy: -89.741255 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -24.504 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -264.407561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.407561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.466263 (E_RNA) where: Base-Base interactions energy: -183.351 where: short stacking energy: -87.568 Base-Backbone interact. energy: 0.592 local terms energy: -81.707768 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -13.473 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -19.121 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: 342 Temperature: 0.900000 Total energy: -363.374803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.374803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.398216 (E_RNA) where: Base-Base interactions energy: -249.190 where: short stacking energy: -112.646 Base-Backbone interact. energy: -0.003 local terms energy: -114.205379 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -29.735 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -359.828362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.828362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.987982 (E_RNA) where: Base-Base interactions energy: -236.563 where: short stacking energy: -115.618 Base-Backbone interact. energy: -0.000 local terms energy: -123.424942 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -34.890 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -348.462661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.462661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.489653 (E_RNA) where: Base-Base interactions energy: -237.412 where: short stacking energy: -113.175 Base-Backbone interact. energy: -0.001 local terms energy: -111.077155 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -33.370 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: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -338.162001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.162001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.248665 (E_RNA) where: Base-Base interactions energy: -225.291 where: short stacking energy: -103.208 Base-Backbone interact. energy: -0.454 local terms energy: -112.503649 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -31.137 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: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -335.495771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.495771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.629495 (E_RNA) where: Base-Base interactions energy: -218.871 where: short stacking energy: -101.142 Base-Backbone interact. energy: -0.010 local terms energy: -116.748533 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -29.650 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -320.590779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.590779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.590779 (E_RNA) where: Base-Base interactions energy: -213.341 where: short stacking energy: -99.336 Base-Backbone interact. energy: -0.097 local terms energy: -107.152544 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -31.144 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: 342 Temperature: 1.200000 Total energy: -287.214993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.214993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.306788 (E_RNA) where: Base-Base interactions energy: -191.959 where: short stacking energy: -94.136 Base-Backbone interact. energy: -0.664 local terms energy: -94.683919 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -25.105 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: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -282.282142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.282142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.358958 (E_RNA) where: Base-Base interactions energy: -195.827 where: short stacking energy: -80.383 Base-Backbone interact. energy: -0.034 local terms energy: -86.497616 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -18.855 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: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -285.686547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.686547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.759774 (E_RNA) where: Base-Base interactions energy: -199.273 where: short stacking energy: -91.433 Base-Backbone interact. energy: -0.058 local terms energy: -86.428893 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -24.193 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: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -261.889370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.889370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.977473 (E_RNA) where: Base-Base interactions energy: -182.843 where: short stacking energy: -84.124 Base-Backbone interact. energy: -1.016 local terms energy: -78.118747 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -18.810 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: 343 Temperature: 0.900000 Total energy: -361.765269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.765269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.843626 (E_RNA) where: Base-Base interactions energy: -248.439 where: short stacking energy: -114.508 Base-Backbone interact. energy: -0.034 local terms energy: -113.370474 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -29.294 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: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -350.242155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.242155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.673550 (E_RNA) where: Base-Base interactions energy: -237.190 where: short stacking energy: -113.379 Base-Backbone interact. energy: -0.241 local terms energy: -113.241861 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -28.829 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -346.104736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.104736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.172734 (E_RNA) where: Base-Base interactions energy: -240.440 where: short stacking energy: -106.948 Base-Backbone interact. energy: -0.266 local terms energy: -105.467218 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -28.950 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: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -334.293026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.293026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.756415 (E_RNA) where: Base-Base interactions energy: -226.998 where: short stacking energy: -106.088 Base-Backbone interact. energy: -0.008 local terms energy: -107.750153 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -29.128 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -335.711938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.711938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.760020 (E_RNA) where: Base-Base interactions energy: -231.142 where: short stacking energy: -106.321 Base-Backbone interact. energy: -0.169 local terms energy: -104.449198 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -33.649 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: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -322.363931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.363931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.870823 (E_RNA) where: Base-Base interactions energy: -206.152 where: short stacking energy: -98.115 Base-Backbone interact. energy: -0.700 local terms energy: -116.019282 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -31.793 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -303.421381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.421381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.585687 (E_RNA) where: Base-Base interactions energy: -202.545 where: short stacking energy: -79.221 Base-Backbone interact. energy: -0.141 local terms energy: -100.899411 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -22.557 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -267.742091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.742091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.982223 (E_RNA) where: Base-Base interactions energy: -183.883 where: short stacking energy: -73.862 Base-Backbone interact. energy: 0.973 local terms energy: -85.071642 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -16.179 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: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -271.830472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.830472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.010975 (E_RNA) where: Base-Base interactions energy: -185.825 where: short stacking energy: -80.347 Base-Backbone interact. energy: -0.265 local terms energy: -85.921011 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -12.402 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -20.841 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: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -256.714331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.714331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.917911 (E_RNA) where: Base-Base interactions energy: -173.511 where: short stacking energy: -78.468 Base-Backbone interact. energy: -0.316 local terms energy: -83.090794 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -17.441 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: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -365.720706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.720706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.834045 (E_RNA) where: Base-Base interactions energy: -242.834 where: short stacking energy: -122.399 Base-Backbone interact. energy: -0.294 local terms energy: -122.706880 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -35.045 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: 344 Temperature: 0.950000 Total energy: -350.434773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.434773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.595218 (E_RNA) where: Base-Base interactions energy: -242.082 where: short stacking energy: -118.337 Base-Backbone interact. energy: -0.153 local terms energy: -108.360569 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -28.735 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -340.616269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.616269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.659764 (E_RNA) where: Base-Base interactions energy: -232.943 where: short stacking energy: -107.350 Base-Backbone interact. energy: -0.268 local terms energy: -107.448006 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -29.123 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: 344 Temperature: 1.050000 Total energy: -333.437818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.437818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.541244 (E_RNA) where: Base-Base interactions energy: -230.771 where: short stacking energy: -105.789 Base-Backbone interact. energy: -0.013 local terms energy: -102.757165 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -29.458 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: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -337.646224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.646224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.719511 (E_RNA) where: Base-Base interactions energy: -229.559 where: short stacking energy: -109.495 Base-Backbone interact. energy: -0.601 local terms energy: -107.558968 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -32.299 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -331.526479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.526479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.632549 (E_RNA) where: Base-Base interactions energy: -227.269 where: short stacking energy: -104.678 Base-Backbone interact. energy: -0.223 local terms energy: -104.140563 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -30.744 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: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -270.468456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.468456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.505168 (E_RNA) where: Base-Base interactions energy: -187.563 where: short stacking energy: -88.263 Base-Backbone interact. energy: -0.559 local terms energy: -82.383512 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -6.650 tors. eta vs tors. theta energy: -15.466 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: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -315.137035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.137035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.191453 (E_RNA) where: Base-Base interactions energy: -214.344 where: short stacking energy: -95.735 Base-Backbone interact. energy: -0.336 local terms energy: -100.511496 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -27.897 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: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -279.556647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.556647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.891284 (E_RNA) where: Base-Base interactions energy: -188.771 where: short stacking energy: -89.628 Base-Backbone interact. energy: -0.155 local terms energy: -90.965519 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -24.394 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: 344 Temperature: 1.350000 Total energy: -265.931997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.931997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.005646 (E_RNA) where: Base-Base interactions energy: -179.960 where: short stacking energy: -88.780 Base-Backbone interact. energy: -0.215 local terms energy: -85.831279 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -18.106 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: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -363.365415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.365415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.411587 (E_RNA) where: Base-Base interactions energy: -243.803 where: short stacking energy: -122.068 Base-Backbone interact. energy: -0.239 local terms energy: -119.369889 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -34.918 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -348.051980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.051980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.256445 (E_RNA) where: Base-Base interactions energy: -237.583 where: short stacking energy: -112.311 Base-Backbone interact. energy: -0.081 local terms energy: -110.592690 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -30.793 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -346.114943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.114943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.295753 (E_RNA) where: Base-Base interactions energy: -239.843 where: short stacking energy: -118.060 Base-Backbone interact. energy: -0.696 local terms energy: -105.756965 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -27.867 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: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -333.298278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.298278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.432197 (E_RNA) where: Base-Base interactions energy: -220.230 where: short stacking energy: -100.034 Base-Backbone interact. energy: -0.360 local terms energy: -112.842183 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -27.379 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: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -324.846108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.846108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.091833 (E_RNA) where: Base-Base interactions energy: -220.508 where: short stacking energy: -104.363 Base-Backbone interact. energy: -0.272 local terms energy: -104.312018 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -29.103 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: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -328.067120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.067120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.093389 (E_RNA) where: Base-Base interactions energy: -226.707 where: short stacking energy: -108.571 Base-Backbone interact. energy: -0.054 local terms energy: -101.332683 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -28.762 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: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -288.401391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.401391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.048598 (E_RNA) where: Base-Base interactions energy: -196.237 where: short stacking energy: -90.986 Base-Backbone interact. energy: -0.158 local terms energy: -92.653872 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -5.491 tors. eta vs tors. theta energy: -22.318 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: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -309.252599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.252599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.254193 (E_RNA) where: Base-Base interactions energy: -207.508 where: short stacking energy: -93.056 Base-Backbone interact. energy: -0.596 local terms energy: -101.150318 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -30.653 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: 345 Temperature: 1.300000 Total energy: -271.528905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.528905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.603414 (E_RNA) where: Base-Base interactions energy: -184.273 where: short stacking energy: -82.875 Base-Backbone interact. energy: -0.046 local terms energy: -87.284434 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -17.128 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: 345 Temperature: 1.350000 Total energy: -277.624396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.624396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.732001 (E_RNA) where: Base-Base interactions energy: -192.518 where: short stacking energy: -86.275 Base-Backbone interact. energy: -0.351 local terms energy: -84.862300 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -11.027 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -22.906 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -353.687840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.687840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.738891 (E_RNA) where: Base-Base interactions energy: -232.622 where: short stacking energy: -110.430 Base-Backbone interact. energy: -0.008 local terms energy: -121.109031 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -34.000 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: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -366.574386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.574386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.618320 (E_RNA) where: Base-Base interactions energy: -241.533 where: short stacking energy: -118.106 Base-Backbone interact. energy: -0.051 local terms energy: -125.034278 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -35.331 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: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -345.809526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.809526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.872164 (E_RNA) where: Base-Base interactions energy: -238.237 where: short stacking energy: -110.331 Base-Backbone interact. energy: -0.204 local terms energy: -107.430887 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -26.738 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: 346 Temperature: 1.050000 Total energy: -330.499945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.499945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.663932 (E_RNA) where: Base-Base interactions energy: -220.893 where: short stacking energy: -99.352 Base-Backbone interact. energy: -0.154 local terms energy: -109.616612 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -28.933 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -330.873355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.873355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.953423 (E_RNA) where: Base-Base interactions energy: -222.724 where: short stacking energy: -100.611 Base-Backbone interact. energy: -0.242 local terms energy: -107.987219 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -26.923 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -332.676454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.676454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.059879 (E_RNA) where: Base-Base interactions energy: -219.696 where: short stacking energy: -108.894 Base-Backbone interact. energy: -0.074 local terms energy: -113.289738 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -31.516 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -285.210145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.210145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.427036 (E_RNA) where: Base-Base interactions energy: -197.376 where: short stacking energy: -82.468 Base-Backbone interact. energy: -0.520 local terms energy: -87.531636 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -19.592 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: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -274.752887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.752887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.083129 (E_RNA) where: Base-Base interactions energy: -182.646 where: short stacking energy: -96.177 Base-Backbone interact. energy: 0.614 local terms energy: -93.051211 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -23.307 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -264.004656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.004656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.245204 (E_RNA) where: Base-Base interactions energy: -166.557 where: short stacking energy: -80.514 Base-Backbone interact. energy: 0.074 local terms energy: -97.762310 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -20.881 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -266.276526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.276526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.412838 (E_RNA) where: Base-Base interactions energy: -177.157 where: short stacking energy: -75.026 Base-Backbone interact. energy: -1.222 local terms energy: -88.033029 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -18.008 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: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -359.151087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.151087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.234902 (E_RNA) where: Base-Base interactions energy: -243.354 where: short stacking energy: -117.080 Base-Backbone interact. energy: -0.008 local terms energy: -115.873248 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -32.472 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -353.246169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.246169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.258428 (E_RNA) where: Base-Base interactions energy: -238.537 where: short stacking energy: -112.004 Base-Backbone interact. energy: -0.042 local terms energy: -114.679756 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -29.343 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: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -350.498016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.498016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.632131 (E_RNA) where: Base-Base interactions energy: -241.649 where: short stacking energy: -123.886 Base-Backbone interact. energy: -0.044 local terms energy: -108.938845 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -36.641 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: 347 Temperature: 1.050000 Total energy: -335.487482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.487482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.886196 (E_RNA) where: Base-Base interactions energy: -222.082 where: short stacking energy: -103.447 Base-Backbone interact. energy: -0.004 local terms energy: -113.800356 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -30.963 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -331.455401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.455401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.033511 (E_RNA) where: Base-Base interactions energy: -233.606 where: short stacking energy: -106.577 Base-Backbone interact. energy: -0.539 local terms energy: -97.888099 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -29.014 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -320.710452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.710452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.011353 (E_RNA) where: Base-Base interactions energy: -226.861 where: short stacking energy: -97.795 Base-Backbone interact. energy: -0.171 local terms energy: -93.979043 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -27.314 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -304.267152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.267152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.324373 (E_RNA) where: Base-Base interactions energy: -197.295 where: short stacking energy: -100.348 Base-Backbone interact. energy: -0.004 local terms energy: -107.025316 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -27.806 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: 347 Temperature: 1.250000 Total energy: -275.056289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.056289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.090172 (E_RNA) where: Base-Base interactions energy: -185.050 where: short stacking energy: -88.783 Base-Backbone interact. energy: -0.779 local terms energy: -89.261422 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -23.052 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: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -274.418269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.418269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.434135 (E_RNA) where: Base-Base interactions energy: -172.836 where: short stacking energy: -79.934 Base-Backbone interact. energy: -0.134 local terms energy: -101.463706 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -18.278 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: 347 Temperature: 1.350000 Total energy: -267.631324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.631324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.913434 (E_RNA) where: Base-Base interactions energy: -173.076 where: short stacking energy: -80.771 Base-Backbone interact. energy: 0.623 local terms energy: -95.460024 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -26.272 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: 348 Temperature: 0.900000 Total energy: -362.438737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.438737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.512782 (E_RNA) where: Base-Base interactions energy: -245.579 where: short stacking energy: -121.793 Base-Backbone interact. energy: -0.159 local terms energy: -116.774826 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -32.566 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: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -349.913478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.913478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.286905 (E_RNA) where: Base-Base interactions energy: -238.927 where: short stacking energy: -104.457 Base-Backbone interact. energy: -0.036 local terms energy: -111.324382 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -32.079 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -360.566794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.566794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.680076 (E_RNA) where: Base-Base interactions energy: -247.297 where: short stacking energy: -123.352 Base-Backbone interact. energy: -0.001 local terms energy: -113.382774 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -31.688 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -345.340561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.340561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.989293 (E_RNA) where: Base-Base interactions energy: -236.117 where: short stacking energy: -108.043 Base-Backbone interact. energy: -0.083 local terms energy: -109.789728 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -28.815 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: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -345.641927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.641927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.846870 (E_RNA) where: Base-Base interactions energy: -246.132 where: short stacking energy: -113.835 Base-Backbone interact. energy: -0.122 local terms energy: -99.593490 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -30.608 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -331.974672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.974672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.176404 (E_RNA) where: Base-Base interactions energy: -220.406 where: short stacking energy: -109.902 Base-Backbone interact. energy: -0.390 local terms energy: -111.379771 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -32.105 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -290.695839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.695839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.850243 (E_RNA) where: Base-Base interactions energy: -193.235 where: short stacking energy: -84.991 Base-Backbone interact. energy: 1.592 local terms energy: -99.207475 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -26.539 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -280.122870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.122870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.198737 (E_RNA) where: Base-Base interactions energy: -192.324 where: short stacking energy: -89.125 Base-Backbone interact. energy: -0.107 local terms energy: -87.767467 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -21.953 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: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -274.336757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.336757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.574904 (E_RNA) where: Base-Base interactions energy: -185.764 where: short stacking energy: -98.884 Base-Backbone interact. energy: -0.598 local terms energy: -88.212688 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -25.902 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: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -263.774035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.774035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.826005 (E_RNA) where: Base-Base interactions energy: -175.201 where: short stacking energy: -82.358 Base-Backbone interact. energy: -0.068 local terms energy: -88.556493 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -21.314 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: 349 Temperature: 0.900000 Total energy: -351.122519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.122519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.244294 (E_RNA) where: Base-Base interactions energy: -233.268 where: short stacking energy: -113.755 Base-Backbone interact. energy: 0.715 local terms energy: -118.691027 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -32.831 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -353.898944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.898944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.271598 (E_RNA) where: Base-Base interactions energy: -243.263 where: short stacking energy: -119.836 Base-Backbone interact. energy: -0.019 local terms energy: -110.989757 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -33.554 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -349.333484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.333484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.218312 (E_RNA) where: Base-Base interactions energy: -240.929 where: short stacking energy: -115.364 Base-Backbone interact. energy: -0.019 local terms energy: -109.270177 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -28.333 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: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -331.845764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.845764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.017847 (E_RNA) where: Base-Base interactions energy: -227.441 where: short stacking energy: -103.075 Base-Backbone interact. energy: -0.034 local terms energy: -104.542947 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -28.497 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -340.655862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.655862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.687970 (E_RNA) where: Base-Base interactions energy: -227.549 where: short stacking energy: -108.794 Base-Backbone interact. energy: -0.417 local terms energy: -112.721694 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -31.205 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: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -327.748782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.748782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.103358 (E_RNA) where: Base-Base interactions energy: -219.430 where: short stacking energy: -102.198 Base-Backbone interact. energy: -0.420 local terms energy: -108.252931 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -27.685 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -296.278618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.278618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.747326 (E_RNA) where: Base-Base interactions energy: -200.917 where: short stacking energy: -101.081 Base-Backbone interact. energy: -0.104 local terms energy: -95.725600 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -23.407 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: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -285.571311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.571311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.698719 (E_RNA) where: Base-Base interactions energy: -194.260 where: short stacking energy: -87.736 Base-Backbone interact. energy: -0.695 local terms energy: -90.743867 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -297.929979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.929979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.971347 (E_RNA) where: Base-Base interactions energy: -203.516 where: short stacking energy: -94.783 Base-Backbone interact. energy: -0.146 local terms energy: -94.309439 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -25.665 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: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -280.252052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.252052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.479815 (E_RNA) where: Base-Base interactions energy: -189.508 where: short stacking energy: -87.725 Base-Backbone interact. energy: -0.154 local terms energy: -90.817229 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -25.672 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: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -367.078190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.078190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.078190 (E_RNA) where: Base-Base interactions energy: -242.166 where: short stacking energy: -122.497 Base-Backbone interact. energy: -0.019 local terms energy: -124.893253 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -37.652 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: 350 Temperature: 0.950000 Total energy: -352.460119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.460119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.815302 (E_RNA) where: Base-Base interactions energy: -241.468 where: short stacking energy: -109.783 Base-Backbone interact. energy: -0.095 local terms energy: -111.252228 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -29.407 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: 350 Temperature: 1.000000 Total energy: -337.793486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.793486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.949195 (E_RNA) where: Base-Base interactions energy: -227.669 where: short stacking energy: -104.827 Base-Backbone interact. energy: -0.161 local terms energy: -110.119381 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -28.333 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: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -354.018822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.018822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.223050 (E_RNA) where: Base-Base interactions energy: -242.269 where: short stacking energy: -127.776 Base-Backbone interact. energy: -0.005 local terms energy: -111.949364 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -35.043 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: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -329.951598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.951598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.974428 (E_RNA) where: Base-Base interactions energy: -220.707 where: short stacking energy: -106.891 Base-Backbone interact. energy: -0.083 local terms energy: -109.184140 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -29.059 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: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -337.311539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.311539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.464289 (E_RNA) where: Base-Base interactions energy: -230.764 where: short stacking energy: -110.721 Base-Backbone interact. energy: -0.005 local terms energy: -106.694492 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -30.778 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: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -309.741707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.741707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.072450 (E_RNA) where: Base-Base interactions energy: -213.525 where: short stacking energy: -92.736 Base-Backbone interact. energy: -0.025 local terms energy: -96.522567 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -28.643 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: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -297.641072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.641072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.792869 (E_RNA) where: Base-Base interactions energy: -198.412 where: short stacking energy: -101.555 Base-Backbone interact. energy: -0.577 local terms energy: -98.804030 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -30.917 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: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -285.102451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.102451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.157407 (E_RNA) where: Base-Base interactions energy: -193.073 where: short stacking energy: -85.613 Base-Backbone interact. energy: -0.252 local terms energy: -91.832799 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -19.480 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: 350 Temperature: 1.350000 Total energy: -272.767646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.767646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.040211 (E_RNA) where: Base-Base interactions energy: -199.630 where: short stacking energy: -98.220 Base-Backbone interact. energy: -0.063 local terms energy: -73.346749 where: bonds (distance) C4'-P energy: -10.563 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -6.908 tors. eta vs tors. theta energy: -23.357 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -359.094665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.094665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.131290 (E_RNA) where: Base-Base interactions energy: -241.703 where: short stacking energy: -115.987 Base-Backbone interact. energy: -0.632 local terms energy: -116.796820 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -34.670 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: 351 Temperature: 0.950000 Total energy: -358.254405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.254405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.450672 (E_RNA) where: Base-Base interactions energy: -246.793 where: short stacking energy: -122.747 Base-Backbone interact. energy: 0.148 local terms energy: -111.806270 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -32.415 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: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -354.804915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.804915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.113508 (E_RNA) where: Base-Base interactions energy: -240.564 where: short stacking energy: -102.810 Base-Backbone interact. energy: -0.893 local terms energy: -113.656466 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -29.889 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -333.414017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.414017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.675678 (E_RNA) where: Base-Base interactions energy: -221.263 where: short stacking energy: -105.403 Base-Backbone interact. energy: 0.365 local terms energy: -112.777643 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -33.881 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -310.297612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.297612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.557126 (E_RNA) where: Base-Base interactions energy: -207.493 where: short stacking energy: -100.823 Base-Backbone interact. energy: -0.029 local terms energy: -103.034742 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -27.806 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: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -317.852275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.852275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.077349 (E_RNA) where: Base-Base interactions energy: -209.456 where: short stacking energy: -100.196 Base-Backbone interact. energy: -0.134 local terms energy: -108.487361 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -26.226 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: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -326.107931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.107931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.448919 (E_RNA) where: Base-Base interactions energy: -219.734 where: short stacking energy: -102.604 Base-Backbone interact. energy: -0.029 local terms energy: -106.685536 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -30.680 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: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -300.790146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.790146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.515547 (E_RNA) where: Base-Base interactions energy: -207.911 where: short stacking energy: -96.381 Base-Backbone interact. energy: -0.076 local terms energy: -93.527993 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -11.965 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -25.362 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -274.454786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.454786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.578167 (E_RNA) where: Base-Base interactions energy: -183.540 where: short stacking energy: -82.171 Base-Backbone interact. energy: -0.064 local terms energy: -90.974445 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -22.265 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: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -297.701268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.701268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.171349 (E_RNA) where: Base-Base interactions energy: -202.342 where: short stacking energy: -96.959 Base-Backbone interact. energy: 0.404 local terms energy: -96.233483 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -31.565 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: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -361.874161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.874161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.041957 (E_RNA) where: Base-Base interactions energy: -250.216 where: short stacking energy: -114.067 Base-Backbone interact. energy: -0.009 local terms energy: -111.817542 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -32.705 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: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -330.804851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.804851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.889112 (E_RNA) where: Base-Base interactions energy: -218.221 where: short stacking energy: -111.268 Base-Backbone interact. energy: -0.065 local terms energy: -112.602541 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -29.407 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: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -343.489228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.489228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.059088 (E_RNA) where: Base-Base interactions energy: -235.739 where: short stacking energy: -113.221 Base-Backbone interact. energy: -0.358 local terms energy: -107.962106 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -28.405 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: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -337.203561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.203561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.216457 (E_RNA) where: Base-Base interactions energy: -224.710 where: short stacking energy: -106.393 Base-Backbone interact. energy: -0.000 local terms energy: -112.505827 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -30.022 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: 352 Temperature: 1.100000 Total energy: -319.777559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.777559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.777559 (E_RNA) where: Base-Base interactions energy: -219.906 where: short stacking energy: -94.311 Base-Backbone interact. energy: -0.140 local terms energy: -99.732139 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -23.300 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: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -307.909902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.909902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.940788 (E_RNA) where: Base-Base interactions energy: -202.259 where: short stacking energy: -90.144 Base-Backbone interact. energy: -0.037 local terms energy: -105.644630 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -28.432 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: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -323.281699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.281699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.394604 (E_RNA) where: Base-Base interactions energy: -227.018 where: short stacking energy: -113.225 Base-Backbone interact. energy: 0.143 local terms energy: -96.519594 where: bonds (distance) C4'-P energy: -9.540 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -31.234 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -295.878353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.878353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.961826 (E_RNA) where: Base-Base interactions energy: -209.135 where: short stacking energy: -86.515 Base-Backbone interact. energy: -0.033 local terms energy: -86.794234 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -18.840 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: 352 Temperature: 1.300000 Total energy: -273.225331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.225331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.292387 (E_RNA) where: Base-Base interactions energy: -187.380 where: short stacking energy: -91.580 Base-Backbone interact. energy: -0.003 local terms energy: -85.909390 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -24.380 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -274.038124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.038124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.181308 (E_RNA) where: Base-Base interactions energy: -183.448 where: short stacking energy: -96.332 Base-Backbone interact. energy: 4.541 local terms energy: -95.274635 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -24.343 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: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -369.784522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.784522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.921044 (E_RNA) where: Base-Base interactions energy: -248.693 where: short stacking energy: -126.114 Base-Backbone interact. energy: -0.265 local terms energy: -120.963954 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -33.864 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -350.455089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.455089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.494376 (E_RNA) where: Base-Base interactions energy: -234.903 where: short stacking energy: -108.487 Base-Backbone interact. energy: -0.021 local terms energy: -115.570044 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -29.398 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: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -334.240055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.240055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.330734 (E_RNA) where: Base-Base interactions energy: -215.779 where: short stacking energy: -116.826 Base-Backbone interact. energy: 0.580 local terms energy: -119.131386 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -34.801 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: 353 Temperature: 1.050000 Total energy: -342.566899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.566899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.662378 (E_RNA) where: Base-Base interactions energy: -229.735 where: short stacking energy: -112.316 Base-Backbone interact. energy: -0.015 local terms energy: -112.912542 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -29.945 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: 353 Temperature: 1.100000 Total energy: -340.367782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.367782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.529262 (E_RNA) where: Base-Base interactions energy: -225.934 where: short stacking energy: -102.918 Base-Backbone interact. energy: -0.617 local terms energy: -113.978546 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -28.355 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: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -315.515349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.515349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.785748 (E_RNA) where: Base-Base interactions energy: -216.295 where: short stacking energy: -95.348 Base-Backbone interact. energy: -0.084 local terms energy: -99.406807 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -24.604 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: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -287.315549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.315549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.349123 (E_RNA) where: Base-Base interactions energy: -190.126 where: short stacking energy: -85.223 Base-Backbone interact. energy: -0.167 local terms energy: -97.056316 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -23.122 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: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -280.577618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.577618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.670203 (E_RNA) where: Base-Base interactions energy: -180.536 where: short stacking energy: -87.683 Base-Backbone interact. energy: -0.002 local terms energy: -100.131989 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -24.858 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: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -292.722038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.722038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.046520 (E_RNA) where: Base-Base interactions energy: -208.015 where: short stacking energy: -98.377 Base-Backbone interact. energy: 0.225 local terms energy: -85.256249 where: bonds (distance) C4'-P energy: -11.341 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -23.540 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -272.086813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.086813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.488706 (E_RNA) where: Base-Base interactions energy: -179.820 where: short stacking energy: -80.513 Base-Backbone interact. energy: -0.618 local terms energy: -92.050697 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -22.961 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -354.470721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.470721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.575535 (E_RNA) where: Base-Base interactions energy: -241.683 where: short stacking energy: -108.984 Base-Backbone interact. energy: -0.030 local terms energy: -112.861924 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -30.093 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: 354 Temperature: 0.950000 Total energy: -356.388776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.388776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.391320 (E_RNA) where: Base-Base interactions energy: -239.031 where: short stacking energy: -114.424 Base-Backbone interact. energy: -0.004 local terms energy: -117.355952 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -34.070 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: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -341.835932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.835932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.147134 (E_RNA) where: Base-Base interactions energy: -236.261 where: short stacking energy: -105.426 Base-Backbone interact. energy: -0.006 local terms energy: -105.879588 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -31.654 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -335.083073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.083073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.391378 (E_RNA) where: Base-Base interactions energy: -223.617 where: short stacking energy: -102.939 Base-Backbone interact. energy: -0.074 local terms energy: -111.700487 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -31.175 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -327.862707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.862707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.985917 (E_RNA) where: Base-Base interactions energy: -218.961 where: short stacking energy: -101.730 Base-Backbone interact. energy: -0.095 local terms energy: -108.930354 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -30.494 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: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -319.153777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.153777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.345476 (E_RNA) where: Base-Base interactions energy: -218.229 where: short stacking energy: -94.613 Base-Backbone interact. energy: -0.244 local terms energy: -100.872048 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -24.075 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -280.582642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.582642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.621639 (E_RNA) where: Base-Base interactions energy: -190.260 where: short stacking energy: -81.199 Base-Backbone interact. energy: -0.009 local terms energy: -90.352893 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -19.461 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: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -277.910925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.910925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.976081 (E_RNA) where: Base-Base interactions energy: -186.375 where: short stacking energy: -81.383 Base-Backbone interact. energy: -0.823 local terms energy: -90.778701 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -22.292 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: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -271.191038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.191038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.279016 (E_RNA) where: Base-Base interactions energy: -193.269 where: short stacking energy: -83.689 Base-Backbone interact. energy: 0.550 local terms energy: -78.559818 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -12.142 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -18.543 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: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -294.636990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.636990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.641608 (E_RNA) where: Base-Base interactions energy: -202.268 where: short stacking energy: -93.390 Base-Backbone interact. energy: -0.337 local terms energy: -92.036213 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -22.898 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: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -352.641562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.641562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.804343 (E_RNA) where: Base-Base interactions energy: -246.335 where: short stacking energy: -107.282 Base-Backbone interact. energy: -0.161 local terms energy: -106.308133 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -26.606 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: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -358.628354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.628354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.763193 (E_RNA) where: Base-Base interactions energy: -244.953 where: short stacking energy: -110.373 Base-Backbone interact. energy: -0.455 local terms energy: -113.354817 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -32.495 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: 355 Temperature: 1.000000 Total energy: -350.489316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.489316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.569563 (E_RNA) where: Base-Base interactions energy: -236.487 where: short stacking energy: -119.945 Base-Backbone interact. energy: -0.140 local terms energy: -113.942339 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -31.926 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -350.408899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.408899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.517656 (E_RNA) where: Base-Base interactions energy: -243.063 where: short stacking energy: -110.753 Base-Backbone interact. energy: -0.050 local terms energy: -107.404512 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -29.568 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: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -340.817116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.817116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.817116 (E_RNA) where: Base-Base interactions energy: -228.658 where: short stacking energy: -109.782 Base-Backbone interact. energy: -0.000 local terms energy: -112.158517 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -34.995 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: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -319.805503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.805503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.892145 (E_RNA) where: Base-Base interactions energy: -221.758 where: short stacking energy: -100.831 Base-Backbone interact. energy: 2.887 local terms energy: -101.021482 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -26.477 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -299.590416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.590416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.661642 (E_RNA) where: Base-Base interactions energy: -210.676 where: short stacking energy: -94.902 Base-Backbone interact. energy: 6.374 local terms energy: -95.359001 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -24.841 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: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -289.118027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.118027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.306704 (E_RNA) where: Base-Base interactions energy: -201.079 where: short stacking energy: -98.864 Base-Backbone interact. energy: -0.084 local terms energy: -88.143710 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -26.508 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -272.850028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.850028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.958981 (E_RNA) where: Base-Base interactions energy: -180.538 where: short stacking energy: -79.538 Base-Backbone interact. energy: 0.298 local terms energy: -92.719495 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -24.300 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: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -261.401167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.401167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.478735 (E_RNA) where: Base-Base interactions energy: -178.576 where: short stacking energy: -78.510 Base-Backbone interact. energy: 0.260 local terms energy: -83.162628 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -13.660 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: 356 Temperature: 0.900000 Total energy: -362.347111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.347111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.491750 (E_RNA) where: Base-Base interactions energy: -244.451 where: short stacking energy: -122.744 Base-Backbone interact. energy: 0.451 local terms energy: -118.491553 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -33.751 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: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -355.651469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.651469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.834222 (E_RNA) where: Base-Base interactions energy: -240.753 where: short stacking energy: -118.334 Base-Backbone interact. energy: -0.439 local terms energy: -114.642159 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -32.538 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: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -356.206463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.206463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.327164 (E_RNA) where: Base-Base interactions energy: -235.855 where: short stacking energy: -110.585 Base-Backbone interact. energy: -0.001 local terms energy: -120.471431 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -30.983 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: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -339.049716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.049716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.153639 (E_RNA) where: Base-Base interactions energy: -225.513 where: short stacking energy: -110.213 Base-Backbone interact. energy: -0.221 local terms energy: -113.419371 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -28.433 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -345.000490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.000490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.663814 (E_RNA) where: Base-Base interactions energy: -236.129 where: short stacking energy: -115.069 Base-Backbone interact. energy: -0.637 local terms energy: -108.897598 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -30.771 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -290.248519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.248519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.331741 (E_RNA) where: Base-Base interactions energy: -191.425 where: short stacking energy: -92.589 Base-Backbone interact. energy: -0.037 local terms energy: -98.869374 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -24.285 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: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -312.337446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.337446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.605723 (E_RNA) where: Base-Base interactions energy: -218.019 where: short stacking energy: -98.523 Base-Backbone interact. energy: -0.546 local terms energy: -94.040132 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -26.318 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -320.928314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.928314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.174439 (E_RNA) where: Base-Base interactions energy: -223.190 where: short stacking energy: -99.001 Base-Backbone interact. energy: -0.069 local terms energy: -97.915409 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -26.953 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -303.289596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.289596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.365615 (E_RNA) where: Base-Base interactions energy: -211.007 where: short stacking energy: -101.436 Base-Backbone interact. energy: -0.530 local terms energy: -91.828381 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -24.140 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: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -270.534337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.534337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.590936 (E_RNA) where: Base-Base interactions energy: -178.556 where: short stacking energy: -83.345 Base-Backbone interact. energy: -0.205 local terms energy: -91.829468 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -23.701 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: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -359.325123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.325123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.510453 (E_RNA) where: Base-Base interactions energy: -242.192 where: short stacking energy: -123.092 Base-Backbone interact. energy: -0.635 local terms energy: -116.683471 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -31.577 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -358.167016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.167016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.546286 (E_RNA) where: Base-Base interactions energy: -241.145 where: short stacking energy: -121.553 Base-Backbone interact. energy: -0.002 local terms energy: -117.399530 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -34.385 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: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -345.275624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.275624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.470258 (E_RNA) where: Base-Base interactions energy: -232.545 where: short stacking energy: -113.792 Base-Backbone interact. energy: -0.133 local terms energy: -112.792218 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -31.657 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -339.420567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.420567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.555379 (E_RNA) where: Base-Base interactions energy: -223.572 where: short stacking energy: -107.533 Base-Backbone interact. energy: -0.201 local terms energy: -115.782483 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -31.981 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: 357 Temperature: 1.100000 Total energy: -335.036121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.036121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.131062 (E_RNA) where: Base-Base interactions energy: -236.877 where: short stacking energy: -107.769 Base-Backbone interact. energy: -0.008 local terms energy: -98.245605 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -28.240 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: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -306.219701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.219701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.694670 (E_RNA) where: Base-Base interactions energy: -197.887 where: short stacking energy: -97.564 Base-Backbone interact. energy: -0.660 local terms energy: -108.148422 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -28.322 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -311.609094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.609094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.627391 (E_RNA) where: Base-Base interactions energy: -203.446 where: short stacking energy: -95.635 Base-Backbone interact. energy: -0.353 local terms energy: -107.828126 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -27.410 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: 357 Temperature: 1.250000 Total energy: -320.696881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.696881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.800391 (E_RNA) where: Base-Base interactions energy: -213.192 where: short stacking energy: -89.923 Base-Backbone interact. energy: -0.087 local terms energy: -107.521650 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -27.674 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -295.381593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.381593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.556786 (E_RNA) where: Base-Base interactions energy: -205.523 where: short stacking energy: -92.543 Base-Backbone interact. energy: 0.241 local terms energy: -90.275643 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -24.576 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -271.269751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.269751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.304464 (E_RNA) where: Base-Base interactions energy: -184.617 where: short stacking energy: -76.104 Base-Backbone interact. energy: -0.179 local terms energy: -86.508943 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -11.968 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -15.106 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: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -348.178083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.178083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.484714 (E_RNA) where: Base-Base interactions energy: -233.752 where: short stacking energy: -115.991 Base-Backbone interact. energy: -0.049 local terms energy: -114.683257 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -29.838 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -348.574237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.574237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.594025 (E_RNA) where: Base-Base interactions energy: -233.744 where: short stacking energy: -106.630 Base-Backbone interact. energy: -0.163 local terms energy: -114.687474 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -33.517 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -343.302557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.302557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.419431 (E_RNA) where: Base-Base interactions energy: -234.636 where: short stacking energy: -105.728 Base-Backbone interact. energy: -0.372 local terms energy: -108.410843 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -27.165 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: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -339.018143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.018143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.194843 (E_RNA) where: Base-Base interactions energy: -230.241 where: short stacking energy: -114.980 Base-Backbone interact. energy: -0.003 local terms energy: -108.950745 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -29.026 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: 358 Temperature: 1.100000 Total energy: -328.728697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.728697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.807411 (E_RNA) where: Base-Base interactions energy: -215.639 where: short stacking energy: -95.344 Base-Backbone interact. energy: -0.028 local terms energy: -113.140019 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -30.611 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: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -320.499714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.499714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.624339 (E_RNA) where: Base-Base interactions energy: -224.496 where: short stacking energy: -108.426 Base-Backbone interact. energy: -0.104 local terms energy: -96.024245 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -28.835 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -323.405584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.405584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.477756 (E_RNA) where: Base-Base interactions energy: -224.536 where: short stacking energy: -105.101 Base-Backbone interact. energy: -0.109 local terms energy: -98.832489 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -26.121 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: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -315.012042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.012042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.234322 (E_RNA) where: Base-Base interactions energy: -206.796 where: short stacking energy: -104.872 Base-Backbone interact. energy: -0.031 local terms energy: -108.407939 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -32.095 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: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -270.696854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.696854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.032524 (E_RNA) where: Base-Base interactions energy: -174.080 where: short stacking energy: -86.643 Base-Backbone interact. energy: -0.116 local terms energy: -96.837054 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -21.458 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: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -260.307610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.307610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.382922 (E_RNA) where: Base-Base interactions energy: -176.235 where: short stacking energy: -69.801 Base-Backbone interact. energy: -0.260 local terms energy: -83.887909 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -19.682 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: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -358.565542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.565542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.596890 (E_RNA) where: Base-Base interactions energy: -242.959 where: short stacking energy: -109.791 Base-Backbone interact. energy: -0.077 local terms energy: -115.560167 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -32.107 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: 359 Temperature: 0.950000 Total energy: -356.173966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.173966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.263184 (E_RNA) where: Base-Base interactions energy: -239.871 where: short stacking energy: -111.988 Base-Backbone interact. energy: -0.009 local terms energy: -116.383997 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -33.027 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -344.874487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.874487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.000036 (E_RNA) where: Base-Base interactions energy: -232.664 where: short stacking energy: -105.878 Base-Backbone interact. energy: -0.029 local terms energy: -112.307717 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -30.857 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -334.807069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.807069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.025683 (E_RNA) where: Base-Base interactions energy: -225.919 where: short stacking energy: -109.378 Base-Backbone interact. energy: -0.303 local terms energy: -108.803546 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -29.094 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -328.413498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.413498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.636228 (E_RNA) where: Base-Base interactions energy: -224.134 where: short stacking energy: -100.917 Base-Backbone interact. energy: -0.020 local terms energy: -104.482521 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -29.094 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: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -304.325324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.325324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.631217 (E_RNA) where: Base-Base interactions energy: -201.836 where: short stacking energy: -101.653 Base-Backbone interact. energy: 0.819 local terms energy: -103.614574 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -24.614 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: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -314.323899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.323899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.323899 (E_RNA) where: Base-Base interactions energy: -212.005 where: short stacking energy: -97.578 Base-Backbone interact. energy: -0.318 local terms energy: -102.000891 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -27.611 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: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -265.059812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.059812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.213575 (E_RNA) where: Base-Base interactions energy: -181.839 where: short stacking energy: -86.540 Base-Backbone interact. energy: 0.784 local terms energy: -84.157994 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -18.567 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -283.419331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.419331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.459437 (E_RNA) where: Base-Base interactions energy: -193.148 where: short stacking energy: -85.837 Base-Backbone interact. energy: -0.094 local terms energy: -90.217977 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -21.595 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: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -268.926132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.926132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.699032 (E_RNA) where: Base-Base interactions energy: -180.962 where: short stacking energy: -78.574 Base-Backbone interact. energy: -0.228 local terms energy: -88.508560 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -15.781 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -359.781128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.781128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.105523 (E_RNA) where: Base-Base interactions energy: -238.251 where: short stacking energy: -115.361 Base-Backbone interact. energy: -0.005 local terms energy: -121.850148 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -361.403974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.403974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.764326 (E_RNA) where: Base-Base interactions energy: -245.727 where: short stacking energy: -116.121 Base-Backbone interact. energy: -0.195 local terms energy: -115.842065 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -32.093 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -349.617586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.617586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.943819 (E_RNA) where: Base-Base interactions energy: -239.099 where: short stacking energy: -119.021 Base-Backbone interact. energy: -0.065 local terms energy: -110.780258 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -33.630 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -337.150076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.150076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.158831 (E_RNA) where: Base-Base interactions energy: -226.325 where: short stacking energy: -110.373 Base-Backbone interact. energy: -0.137 local terms energy: -110.696306 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -29.207 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: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -309.966740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.966740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.992346 (E_RNA) where: Base-Base interactions energy: -220.088 where: short stacking energy: -99.027 Base-Backbone interact. energy: -0.167 local terms energy: -89.737149 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -12.508 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -20.477 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: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -320.904926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.904926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.968117 (E_RNA) where: Base-Base interactions energy: -214.998 where: short stacking energy: -103.617 Base-Backbone interact. energy: -0.043 local terms energy: -105.928056 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -14.359 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -27.435 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -320.482236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.482236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.976190 (E_RNA) where: Base-Base interactions energy: -222.210 where: short stacking energy: -98.976 Base-Backbone interact. energy: -0.463 local terms energy: -98.302991 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -27.217 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -262.332049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.332049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.393295 (E_RNA) where: Base-Base interactions energy: -173.857 where: short stacking energy: -79.140 Base-Backbone interact. energy: 0.288 local terms energy: -88.824208 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -15.889 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: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -293.538613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.538613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.681216 (E_RNA) where: Base-Base interactions energy: -200.473 where: short stacking energy: -86.384 Base-Backbone interact. energy: -0.288 local terms energy: -92.920261 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -24.448 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: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -277.939481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.939481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.164524 (E_RNA) where: Base-Base interactions energy: -188.161 where: short stacking energy: -89.990 Base-Backbone interact. energy: -0.047 local terms energy: -89.956913 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -11.428 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -25.246 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: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -362.991582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.991582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.999005 (E_RNA) where: Base-Base interactions energy: -250.568 where: short stacking energy: -118.361 Base-Backbone interact. energy: -0.165 local terms energy: -112.266504 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -28.945 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: 361 Temperature: 0.950000 Total energy: -358.920470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.920470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.172422 (E_RNA) where: Base-Base interactions energy: -245.991 where: short stacking energy: -118.078 Base-Backbone interact. energy: -0.004 local terms energy: -113.177204 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -32.711 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: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -340.528426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.528426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.704789 (E_RNA) where: Base-Base interactions energy: -236.906 where: short stacking energy: -116.019 Base-Backbone interact. energy: -0.004 local terms energy: -103.794911 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -33.836 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: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -329.839819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.839819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.982600 (E_RNA) where: Base-Base interactions energy: -226.001 where: short stacking energy: -95.058 Base-Backbone interact. energy: -0.298 local terms energy: -103.683138 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -23.885 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: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -326.224454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.224454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.412857 (E_RNA) where: Base-Base interactions energy: -218.144 where: short stacking energy: -105.780 Base-Backbone interact. energy: -0.082 local terms energy: -108.186662 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -30.826 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: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -313.758672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.758672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.851554 (E_RNA) where: Base-Base interactions energy: -216.375 where: short stacking energy: -92.152 Base-Backbone interact. energy: -0.420 local terms energy: -97.056282 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -27.372 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -285.167721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.167721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.216592 (E_RNA) where: Base-Base interactions energy: -193.885 where: short stacking energy: -90.314 Base-Backbone interact. energy: 1.527 local terms energy: -92.859112 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -20.765 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: 361 Temperature: 1.250000 Total energy: -269.867780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.867780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.459460 (E_RNA) where: Base-Base interactions energy: -173.854 where: short stacking energy: -85.943 Base-Backbone interact. energy: 0.222 local terms energy: -96.827577 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -20.476 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: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -265.941956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.941956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.942605 (E_RNA) where: Base-Base interactions energy: -182.363 where: short stacking energy: -83.066 Base-Backbone interact. energy: 0.140 local terms energy: -83.719680 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -17.350 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: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -267.291706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.291706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.295296 (E_RNA) where: Base-Base interactions energy: -174.526 where: short stacking energy: -82.518 Base-Backbone interact. energy: 0.763 local terms energy: -93.531897 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -24.007 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: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -360.803422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.803422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.868844 (E_RNA) where: Base-Base interactions energy: -236.341 where: short stacking energy: -119.314 Base-Backbone interact. energy: -0.025 local terms energy: -124.503108 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -36.429 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -356.803137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.803137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.027268 (E_RNA) where: Base-Base interactions energy: -238.495 where: short stacking energy: -116.126 Base-Backbone interact. energy: -0.005 local terms energy: -118.528189 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -32.394 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: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -343.956410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.956410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.956410 (E_RNA) where: Base-Base interactions energy: -233.338 where: short stacking energy: -109.100 Base-Backbone interact. energy: -0.288 local terms energy: -110.330674 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -29.843 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: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -316.071802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.071802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.355477 (E_RNA) where: Base-Base interactions energy: -210.662 where: short stacking energy: -94.491 Base-Backbone interact. energy: -0.187 local terms energy: -105.506669 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -20.815 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -332.987636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.987636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.330732 (E_RNA) where: Base-Base interactions energy: -223.606 where: short stacking energy: -108.070 Base-Backbone interact. energy: -0.073 local terms energy: -109.651382 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -28.934 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -312.735173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.735173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.809731 (E_RNA) where: Base-Base interactions energy: -215.074 where: short stacking energy: -90.272 Base-Backbone interact. energy: 0.414 local terms energy: -98.149903 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -25.532 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: 362 Temperature: 1.200000 Total energy: -294.634609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.634609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.733499 (E_RNA) where: Base-Base interactions energy: -195.910 where: short stacking energy: -89.159 Base-Backbone interact. energy: -0.161 local terms energy: -98.662754 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -17.549 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: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -282.397661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.397661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.411912 (E_RNA) where: Base-Base interactions energy: -193.196 where: short stacking energy: -76.259 Base-Backbone interact. energy: 1.273 local terms energy: -90.489074 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -16.241 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: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -268.616868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.616868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.729687 (E_RNA) where: Base-Base interactions energy: -184.248 where: short stacking energy: -85.708 Base-Backbone interact. energy: -0.311 local terms energy: -84.170748 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -20.002 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: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -261.667325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.667325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.780191 (E_RNA) where: Base-Base interactions energy: -179.210 where: short stacking energy: -76.785 Base-Backbone interact. energy: -0.330 local terms energy: -82.240074 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -16.466 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: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -356.965707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.965707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.190647 (E_RNA) where: Base-Base interactions energy: -247.248 where: short stacking energy: -124.182 Base-Backbone interact. energy: -0.157 local terms energy: -109.785820 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -32.453 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -349.036989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.036989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.129628 (E_RNA) where: Base-Base interactions energy: -237.132 where: short stacking energy: -110.497 Base-Backbone interact. energy: -0.415 local terms energy: -111.583053 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -31.693 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: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -355.383497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.383497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.470274 (E_RNA) where: Base-Base interactions energy: -243.069 where: short stacking energy: -112.902 Base-Backbone interact. energy: -0.027 local terms energy: -112.374319 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -31.991 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: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -335.007237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.007237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.149508 (E_RNA) where: Base-Base interactions energy: -219.799 where: short stacking energy: -103.964 Base-Backbone interact. energy: 0.115 local terms energy: -115.465667 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -30.089 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: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -312.807144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.807144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.831374 (E_RNA) where: Base-Base interactions energy: -216.152 where: short stacking energy: -94.381 Base-Backbone interact. energy: -0.130 local terms energy: -96.548932 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -24.220 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -319.130101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.130101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.310414 (E_RNA) where: Base-Base interactions energy: -214.107 where: short stacking energy: -94.393 Base-Backbone interact. energy: -0.051 local terms energy: -105.152712 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -26.562 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: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -320.557147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.557147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.834624 (E_RNA) where: Base-Base interactions energy: -211.344 where: short stacking energy: -89.571 Base-Backbone interact. energy: -0.379 local terms energy: -109.111239 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -21.677 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -271.499748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.499748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.525830 (E_RNA) where: Base-Base interactions energy: -181.665 where: short stacking energy: -84.179 Base-Backbone interact. energy: -0.088 local terms energy: -89.773233 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -23.403 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: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -271.716727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.716727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.716727 (E_RNA) where: Base-Base interactions energy: -184.033 where: short stacking energy: -93.414 Base-Backbone interact. energy: -0.328 local terms energy: -87.355364 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -23.414 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: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -276.149271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.149271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.168816 (E_RNA) where: Base-Base interactions energy: -187.610 where: short stacking energy: -92.234 Base-Backbone interact. energy: -0.115 local terms energy: -88.443542 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -10.264 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -25.705 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: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -361.365367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.365367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.552240 (E_RNA) where: Base-Base interactions energy: -238.274 where: short stacking energy: -115.925 Base-Backbone interact. energy: -0.005 local terms energy: -123.272769 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -32.405 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: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -357.780307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.780307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.918967 (E_RNA) where: Base-Base interactions energy: -240.124 where: short stacking energy: -117.351 Base-Backbone interact. energy: -0.043 local terms energy: -117.751513 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -345.242933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.242933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.342948 (E_RNA) where: Base-Base interactions energy: -230.955 where: short stacking energy: -106.834 Base-Backbone interact. energy: -0.012 local terms energy: -114.376883 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -30.522 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -350.756396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.756396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.037540 (E_RNA) where: Base-Base interactions energy: -241.554 where: short stacking energy: -106.490 Base-Backbone interact. energy: 0.201 local terms energy: -109.684549 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -32.286 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -333.527378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.527378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.591931 (E_RNA) where: Base-Base interactions energy: -228.963 where: short stacking energy: -111.182 Base-Backbone interact. energy: -0.017 local terms energy: -104.612614 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -28.684 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -319.976109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.976109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.187900 (E_RNA) where: Base-Base interactions energy: -219.761 where: short stacking energy: -102.679 Base-Backbone interact. energy: 2.459 local terms energy: -102.886144 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -27.680 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: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -295.421183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.421183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.449342 (E_RNA) where: Base-Base interactions energy: -196.777 where: short stacking energy: -101.187 Base-Backbone interact. energy: -0.001 local terms energy: -98.670702 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -28.028 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: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -282.163343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.163343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.198417 (E_RNA) where: Base-Base interactions energy: -194.352 where: short stacking energy: -88.676 Base-Backbone interact. energy: -0.026 local terms energy: -87.820369 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -19.232 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: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -270.775147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.775147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.075110 (E_RNA) where: Base-Base interactions energy: -180.574 where: short stacking energy: -86.912 Base-Backbone interact. energy: -1.183 local terms energy: -89.317543 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -23.066 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -248.945456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.945456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.013766 (E_RNA) where: Base-Base interactions energy: -172.718 where: short stacking energy: -78.895 Base-Backbone interact. energy: 0.513 local terms energy: -76.808679 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -5.094 tors. eta vs tors. theta energy: -18.767 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: 365 Temperature: 0.900000 Total energy: -356.843909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.843909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.240046 (E_RNA) where: Base-Base interactions energy: -241.882 where: short stacking energy: -114.217 Base-Backbone interact. energy: -0.042 local terms energy: -115.315908 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -30.336 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: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -346.442207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.442207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.817256 (E_RNA) where: Base-Base interactions energy: -232.840 where: short stacking energy: -115.321 Base-Backbone interact. energy: -0.495 local terms energy: -113.482226 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -31.763 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -354.069971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.069971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.537307 (E_RNA) where: Base-Base interactions energy: -236.706 where: short stacking energy: -114.203 Base-Backbone interact. energy: -0.594 local terms energy: -117.237152 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -35.757 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -340.180521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.180521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.231468 (E_RNA) where: Base-Base interactions energy: -238.899 where: short stacking energy: -115.468 Base-Backbone interact. energy: -0.376 local terms energy: -100.956532 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -12.882 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -30.172 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: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -338.499612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.499612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.883216 (E_RNA) where: Base-Base interactions energy: -235.014 where: short stacking energy: -102.462 Base-Backbone interact. energy: -0.006 local terms energy: -103.863072 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -26.711 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -300.454499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.454499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.581954 (E_RNA) where: Base-Base interactions energy: -202.321 where: short stacking energy: -92.531 Base-Backbone interact. energy: -0.911 local terms energy: -97.349565 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -20.742 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: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -306.558773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.558773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.670632 (E_RNA) where: Base-Base interactions energy: -219.081 where: short stacking energy: -94.105 Base-Backbone interact. energy: -0.043 local terms energy: -87.546484 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -23.566 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: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -283.701150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.701150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.781713 (E_RNA) where: Base-Base interactions energy: -197.024 where: short stacking energy: -89.734 Base-Backbone interact. energy: -0.783 local terms energy: -85.974402 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -22.409 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: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -301.392064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.392064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.428406 (E_RNA) where: Base-Base interactions energy: -215.429 where: short stacking energy: -95.490 Base-Backbone interact. energy: -0.055 local terms energy: -85.944181 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -7.004 tors. eta vs tors. theta energy: -25.836 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: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -258.760921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.760921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.988747 (E_RNA) where: Base-Base interactions energy: -179.554 where: short stacking energy: -84.915 Base-Backbone interact. energy: -0.091 local terms energy: -79.344003 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -14.590 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -17.058 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: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -356.769870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.769870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.893105 (E_RNA) where: Base-Base interactions energy: -236.003 where: short stacking energy: -118.252 Base-Backbone interact. energy: -0.012 local terms energy: -120.878214 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -348.418401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.418401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.557352 (E_RNA) where: Base-Base interactions energy: -236.767 where: short stacking energy: -116.525 Base-Backbone interact. energy: 0.764 local terms energy: -112.554169 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -31.376 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -336.651436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.651436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.753861 (E_RNA) where: Base-Base interactions energy: -223.670 where: short stacking energy: -104.402 Base-Backbone interact. energy: -0.630 local terms energy: -112.453824 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -27.843 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: 366 Temperature: 1.050000 Total energy: -347.704109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.704109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.849543 (E_RNA) where: Base-Base interactions energy: -238.634 where: short stacking energy: -113.791 Base-Backbone interact. energy: -0.129 local terms energy: -109.085892 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -32.801 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: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -305.761949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.761949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.773504 (E_RNA) where: Base-Base interactions energy: -196.236 where: short stacking energy: -89.819 Base-Backbone interact. energy: -0.003 local terms energy: -109.534349 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -24.264 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -317.487935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.487935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.624045 (E_RNA) where: Base-Base interactions energy: -212.328 where: short stacking energy: -91.023 Base-Backbone interact. energy: -0.151 local terms energy: -105.145492 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -26.180 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: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -318.924676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.924676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.098243 (E_RNA) where: Base-Base interactions energy: -212.410 where: short stacking energy: -101.062 Base-Backbone interact. energy: -0.096 local terms energy: -106.592086 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -29.262 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: 366 Temperature: 1.250000 Total energy: -286.685620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.685620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.729375 (E_RNA) where: Base-Base interactions energy: -183.627 where: short stacking energy: -89.255 Base-Backbone interact. energy: 0.996 local terms energy: -104.098645 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -24.561 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: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -269.164193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.164193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.265210 (E_RNA) where: Base-Base interactions energy: -191.291 where: short stacking energy: -83.980 Base-Backbone interact. energy: -0.104 local terms energy: -77.870899 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -5.884 tors. eta vs tors. theta energy: -16.964 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: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -284.690038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.690038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.393928 (E_RNA) where: Base-Base interactions energy: -201.661 where: short stacking energy: -97.000 Base-Backbone interact. energy: -0.031 local terms energy: -83.701707 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -10.626 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -26.375 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -358.054680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.054680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.101257 (E_RNA) where: Base-Base interactions energy: -237.927 where: short stacking energy: -118.343 Base-Backbone interact. energy: -0.381 local terms energy: -119.793189 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -35.384 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -345.991892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.991892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.073903 (E_RNA) where: Base-Base interactions energy: -232.024 where: short stacking energy: -107.728 Base-Backbone interact. energy: -0.228 local terms energy: -113.821070 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -31.901 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: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -341.477594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.477594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.831141 (E_RNA) where: Base-Base interactions energy: -237.847 where: short stacking energy: -110.171 Base-Backbone interact. energy: 0.253 local terms energy: -104.237599 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -27.438 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -343.196561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.196561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.327137 (E_RNA) where: Base-Base interactions energy: -240.824 where: short stacking energy: -109.582 Base-Backbone interact. energy: 0.361 local terms energy: -102.864388 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -32.165 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: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -328.644281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.644281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.904382 (E_RNA) where: Base-Base interactions energy: -221.659 where: short stacking energy: -104.962 Base-Backbone interact. energy: 0.921 local terms energy: -108.166121 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -29.646 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: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -316.476201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.476201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.772264 (E_RNA) where: Base-Base interactions energy: -208.127 where: short stacking energy: -91.863 Base-Backbone interact. energy: -0.049 local terms energy: -108.595815 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -28.340 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: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -315.313776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.313776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.408653 (E_RNA) where: Base-Base interactions energy: -215.004 where: short stacking energy: -101.411 Base-Backbone interact. energy: -0.124 local terms energy: -100.281192 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -29.007 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: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -286.062288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.062288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.138321 (E_RNA) where: Base-Base interactions energy: -190.679 where: short stacking energy: -94.048 Base-Backbone interact. energy: -0.011 local terms energy: -95.448377 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -21.011 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: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -273.996916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.996916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.519769 (E_RNA) where: Base-Base interactions energy: -191.505 where: short stacking energy: -96.854 Base-Backbone interact. energy: -0.060 local terms energy: -82.954647 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -12.109 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -21.297 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -277.559465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.559465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.705587 (E_RNA) where: Base-Base interactions energy: -201.618 where: short stacking energy: -86.489 Base-Backbone interact. energy: -0.101 local terms energy: -75.986923 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -12.825 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -20.107 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: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -359.545718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.545718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.825875 (E_RNA) where: Base-Base interactions energy: -242.537 where: short stacking energy: -113.775 Base-Backbone interact. energy: -0.062 local terms energy: -117.226867 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -32.300 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: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -350.178642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.178642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.339997 (E_RNA) where: Base-Base interactions energy: -241.521 where: short stacking energy: -115.702 Base-Backbone interact. energy: -0.097 local terms energy: -108.721979 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -34.372 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -353.741060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.741060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.226993 (E_RNA) where: Base-Base interactions energy: -236.054 where: short stacking energy: -118.359 Base-Backbone interact. energy: -0.242 local terms energy: -117.931105 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -342.268024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.268024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.451211 (E_RNA) where: Base-Base interactions energy: -228.971 where: short stacking energy: -109.814 Base-Backbone interact. energy: -0.037 local terms energy: -113.443107 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -323.114128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.114128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.157412 (E_RNA) where: Base-Base interactions energy: -221.232 where: short stacking energy: -104.107 Base-Backbone interact. energy: -0.019 local terms energy: -101.906946 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -25.128 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: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -321.716354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.716354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.141654 (E_RNA) where: Base-Base interactions energy: -222.899 where: short stacking energy: -108.725 Base-Backbone interact. energy: -0.003 local terms energy: -99.239223 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -26.968 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -285.286056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.286056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.314790 (E_RNA) where: Base-Base interactions energy: -191.611 where: short stacking energy: -92.311 Base-Backbone interact. energy: 0.210 local terms energy: -93.913107 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -26.465 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: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -266.052426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.052426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.450346 (E_RNA) where: Base-Base interactions energy: -173.747 where: short stacking energy: -81.598 Base-Backbone interact. energy: -0.487 local terms energy: -92.216339 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -16.256 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -285.271863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.271863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.604904 (E_RNA) where: Base-Base interactions energy: -180.406 where: short stacking energy: -90.020 Base-Backbone interact. energy: -2.225 local terms energy: -102.973876 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -26.184 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -270.566088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.566088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.690807 (E_RNA) where: Base-Base interactions energy: -192.421 where: short stacking energy: -84.445 Base-Backbone interact. energy: -0.207 local terms energy: -78.062929 where: bonds (distance) C4'-P energy: -8.578 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -20.474 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: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -349.317986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.317986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.655590 (E_RNA) where: Base-Base interactions energy: -241.402 where: short stacking energy: -114.670 Base-Backbone interact. energy: -0.004 local terms energy: -108.249998 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -31.100 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: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -360.421033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.421033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.487823 (E_RNA) where: Base-Base interactions energy: -243.174 where: short stacking energy: -114.681 Base-Backbone interact. energy: -0.002 local terms energy: -117.311114 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -33.758 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: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -347.873816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.873816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.114260 (E_RNA) where: Base-Base interactions energy: -231.023 where: short stacking energy: -110.846 Base-Backbone interact. energy: -0.127 local terms energy: -116.963514 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -30.254 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -331.995817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.995817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.022895 (E_RNA) where: Base-Base interactions energy: -227.239 where: short stacking energy: -99.959 Base-Backbone interact. energy: -0.416 local terms energy: -104.368092 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -25.029 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: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -337.039234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.039234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.690690 (E_RNA) where: Base-Base interactions energy: -234.550 where: short stacking energy: -118.613 Base-Backbone interact. energy: -0.552 local terms energy: -102.588670 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -29.688 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -337.983208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.983208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.395086 (E_RNA) where: Base-Base interactions energy: -233.089 where: short stacking energy: -115.970 Base-Backbone interact. energy: -0.010 local terms energy: -105.295838 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -28.529 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: 369 Temperature: 1.200000 Total energy: -292.316251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.316251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.659338 (E_RNA) where: Base-Base interactions energy: -187.733 where: short stacking energy: -90.975 Base-Backbone interact. energy: -1.003 local terms energy: -103.923223 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -281.345150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.345150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.404940 (E_RNA) where: Base-Base interactions energy: -195.840 where: short stacking energy: -97.200 Base-Backbone interact. energy: -0.075 local terms energy: -85.489239 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -20.553 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: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -273.123377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.123377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.147769 (E_RNA) where: Base-Base interactions energy: -186.632 where: short stacking energy: -89.643 Base-Backbone interact. energy: -0.124 local terms energy: -86.392005 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -12.115 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -23.128 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: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -256.741412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.741412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.838430 (E_RNA) where: Base-Base interactions energy: -174.165 where: short stacking energy: -77.852 Base-Backbone interact. energy: -0.216 local terms energy: -82.457409 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -19.863 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: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -361.469490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.469490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.936998 (E_RNA) where: Base-Base interactions energy: -240.637 where: short stacking energy: -116.936 Base-Backbone interact. energy: -0.022 local terms energy: -121.277622 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -33.500 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: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -351.618649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.618649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.926720 (E_RNA) where: Base-Base interactions energy: -234.503 where: short stacking energy: -113.158 Base-Backbone interact. energy: -0.289 local terms energy: -117.135541 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -34.839 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: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -357.188448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.188448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.317316 (E_RNA) where: Base-Base interactions energy: -239.996 where: short stacking energy: -119.858 Base-Backbone interact. energy: 0.032 local terms energy: -117.353693 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -334.785141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.785141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.850437 (E_RNA) where: Base-Base interactions energy: -233.896 where: short stacking energy: -107.837 Base-Backbone interact. energy: -0.673 local terms energy: -100.282107 where: bonds (distance) C4'-P energy: -12.394 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -27.837 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -321.653871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.653871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.662670 (E_RNA) where: Base-Base interactions energy: -218.085 where: short stacking energy: -94.732 Base-Backbone interact. energy: -0.117 local terms energy: -103.460405 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -28.027 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: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -316.859394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.859394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.988458 (E_RNA) where: Base-Base interactions energy: -224.817 where: short stacking energy: -103.152 Base-Backbone interact. energy: -0.051 local terms energy: -92.120374 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -29.384 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -278.958390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.958390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.032883 (E_RNA) where: Base-Base interactions energy: -187.283 where: short stacking energy: -91.397 Base-Backbone interact. energy: -0.269 local terms energy: -91.480499 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -19.934 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -285.246020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.246020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.344009 (E_RNA) where: Base-Base interactions energy: -187.598 where: short stacking energy: -77.898 Base-Backbone interact. energy: -0.446 local terms energy: -97.299469 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -22.481 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: 370 Temperature: 1.300000 Total energy: -275.434626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.434626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.491431 (E_RNA) where: Base-Base interactions energy: -193.263 where: short stacking energy: -89.263 Base-Backbone interact. energy: -0.190 local terms energy: -82.037940 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -5.529 tors. eta vs tors. theta energy: -17.315 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: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -263.209418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.209418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.351014 (E_RNA) where: Base-Base interactions energy: -174.327 where: short stacking energy: -79.619 Base-Backbone interact. energy: -1.433 local terms energy: -87.591523 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -18.738 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -353.793465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.793465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.821197 (E_RNA) where: Base-Base interactions energy: -242.333 where: short stacking energy: -115.661 Base-Backbone interact. energy: -0.003 local terms energy: -111.485332 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -30.087 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: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -348.392575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.392575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.603255 (E_RNA) where: Base-Base interactions energy: -239.581 where: short stacking energy: -107.041 Base-Backbone interact. energy: -0.166 local terms energy: -108.856207 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -27.875 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -356.855140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.855140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.037457 (E_RNA) where: Base-Base interactions energy: -238.219 where: short stacking energy: -112.476 Base-Backbone interact. energy: 0.148 local terms energy: -118.966391 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -33.408 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -343.327658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.327658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.430473 (E_RNA) where: Base-Base interactions energy: -231.747 where: short stacking energy: -117.983 Base-Backbone interact. energy: 0.274 local terms energy: -111.957392 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -30.108 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: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -330.848099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.848099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.247870 (E_RNA) where: Base-Base interactions energy: -223.988 where: short stacking energy: -106.244 Base-Backbone interact. energy: -0.100 local terms energy: -107.159797 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -13.140 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -30.452 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -316.354943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.354943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.456163 (E_RNA) where: Base-Base interactions energy: -212.696 where: short stacking energy: -95.858 Base-Backbone interact. energy: -0.183 local terms energy: -103.576789 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -281.096722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.096722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.125664 (E_RNA) where: Base-Base interactions energy: -173.811 where: short stacking energy: -77.786 Base-Backbone interact. energy: -0.103 local terms energy: -107.211947 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -26.750 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: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -269.268697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.268697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.398528 (E_RNA) where: Base-Base interactions energy: -183.134 where: short stacking energy: -84.920 Base-Backbone interact. energy: -0.284 local terms energy: -85.980638 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -20.558 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: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -298.658445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.658445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.658445 (E_RNA) where: Base-Base interactions energy: -196.699 where: short stacking energy: -91.797 Base-Backbone interact. energy: -0.516 local terms energy: -101.443577 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -11.389 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -28.415 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: 371 Temperature: 1.350000 Total energy: -274.688023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.688023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.990951 (E_RNA) where: Base-Base interactions energy: -179.064 where: short stacking energy: -87.493 Base-Backbone interact. energy: -0.147 local terms energy: -95.779761 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -364.424459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.424459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.427984 (E_RNA) where: Base-Base interactions energy: -243.370 where: short stacking energy: -115.221 Base-Backbone interact. energy: -0.011 local terms energy: -121.047292 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -34.411 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: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -350.543243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.543243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.668418 (E_RNA) where: Base-Base interactions energy: -240.660 where: short stacking energy: -119.179 Base-Backbone interact. energy: -0.009 local terms energy: -109.999616 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -34.170 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: 372 Temperature: 1.000000 Total energy: -347.003306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.003306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.254081 (E_RNA) where: Base-Base interactions energy: -238.177 where: short stacking energy: -106.113 Base-Backbone interact. energy: -0.199 local terms energy: -108.878175 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -26.180 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -339.693993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.693993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.700732 (E_RNA) where: Base-Base interactions energy: -224.763 where: short stacking energy: -107.090 Base-Backbone interact. energy: -0.004 local terms energy: -114.933357 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -33.830 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: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -331.315572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.315572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.698331 (E_RNA) where: Base-Base interactions energy: -220.434 where: short stacking energy: -104.098 Base-Backbone interact. energy: -0.091 local terms energy: -111.173115 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -31.667 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: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -324.599461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.599461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.645832 (E_RNA) where: Base-Base interactions energy: -222.188 where: short stacking energy: -104.422 Base-Backbone interact. energy: -0.062 local terms energy: -102.395728 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -30.151 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: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -308.507350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.507350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.731342 (E_RNA) where: Base-Base interactions energy: -207.631 where: short stacking energy: -99.037 Base-Backbone interact. energy: -0.319 local terms energy: -100.781823 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -25.779 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: 372 Temperature: 1.250000 Total energy: -300.014885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.014885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.068814 (E_RNA) where: Base-Base interactions energy: -209.025 where: short stacking energy: -95.765 Base-Backbone interact. energy: 0.953 local terms energy: -91.996135 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -13.942 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -24.709 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: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -268.855001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.855001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.862202 (E_RNA) where: Base-Base interactions energy: -178.907 where: short stacking energy: -77.788 Base-Backbone interact. energy: 1.184 local terms energy: -91.139244 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -15.982 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: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -282.684654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.684654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.772489 (E_RNA) where: Base-Base interactions energy: -192.374 where: short stacking energy: -87.682 Base-Backbone interact. energy: -0.006 local terms energy: -90.392170 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -12.593 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -25.996 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: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -356.021485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.021485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.353253 (E_RNA) where: Base-Base interactions energy: -247.465 where: short stacking energy: -107.353 Base-Backbone interact. energy: -0.318 local terms energy: -108.570338 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -29.864 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -357.415288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.415288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.723138 (E_RNA) where: Base-Base interactions energy: -253.893 where: short stacking energy: -107.908 Base-Backbone interact. energy: -0.446 local terms energy: -103.384079 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -27.286 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: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -350.707174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.707174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.893914 (E_RNA) where: Base-Base interactions energy: -239.927 where: short stacking energy: -108.298 Base-Backbone interact. energy: -0.005 local terms energy: -110.961561 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -31.643 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: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -332.684228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.684228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.689032 (E_RNA) where: Base-Base interactions energy: -232.588 where: short stacking energy: -106.163 Base-Backbone interact. energy: 1.248 local terms energy: -101.349167 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -26.276 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -327.183414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.183414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.378181 (E_RNA) where: Base-Base interactions energy: -226.133 where: short stacking energy: -111.783 Base-Backbone interact. energy: -0.249 local terms energy: -100.996746 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -28.522 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -322.089565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.089565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.297537 (E_RNA) where: Base-Base interactions energy: -217.227 where: short stacking energy: -94.051 Base-Backbone interact. energy: -0.550 local terms energy: -104.520549 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -25.392 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: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -309.740216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.740216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.740216 (E_RNA) where: Base-Base interactions energy: -211.531 where: short stacking energy: -93.348 Base-Backbone interact. energy: -0.373 local terms energy: -97.836382 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -21.012 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: 373 Temperature: 1.250000 Total energy: -282.009424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.009424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.258549 (E_RNA) where: Base-Base interactions energy: -201.460 where: short stacking energy: -87.099 Base-Backbone interact. energy: -0.266 local terms energy: -80.532591 where: bonds (distance) C4'-P energy: -11.433 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -21.861 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -300.543424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.543424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.711301 (E_RNA) where: Base-Base interactions energy: -205.240 where: short stacking energy: -97.118 Base-Backbone interact. energy: -1.084 local terms energy: -94.387515 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -25.737 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -294.748437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.748437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.781002 (E_RNA) where: Base-Base interactions energy: -202.050 where: short stacking energy: -98.064 Base-Backbone interact. energy: -0.302 local terms energy: -92.428323 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -24.522 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: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -357.708706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.708706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.151919 (E_RNA) where: Base-Base interactions energy: -238.706 where: short stacking energy: -110.917 Base-Backbone interact. energy: -0.210 local terms energy: -119.235419 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -31.740 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -359.625479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.625479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.625479 (E_RNA) where: Base-Base interactions energy: -244.431 where: short stacking energy: -113.492 Base-Backbone interact. energy: -0.079 local terms energy: -115.115690 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -29.681 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: 374 Temperature: 1.000000 Total energy: -337.176535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.176535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.273014 (E_RNA) where: Base-Base interactions energy: -231.837 where: short stacking energy: -102.528 Base-Backbone interact. energy: -0.006 local terms energy: -105.430741 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -29.148 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -332.770629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.770629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.986486 (E_RNA) where: Base-Base interactions energy: -224.564 where: short stacking energy: -109.668 Base-Backbone interact. energy: -0.017 local terms energy: -108.405630 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -29.412 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -325.282212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.282212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.063503 (E_RNA) where: Base-Base interactions energy: -223.779 where: short stacking energy: -103.111 Base-Backbone interact. energy: -0.058 local terms energy: -102.226765 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: -29.537 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -320.150772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.150772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.260962 (E_RNA) where: Base-Base interactions energy: -217.998 where: short stacking energy: -102.070 Base-Backbone interact. energy: -0.150 local terms energy: -102.112232 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -29.939 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -299.336819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.336819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.355657 (E_RNA) where: Base-Base interactions energy: -194.776 where: short stacking energy: -89.113 Base-Backbone interact. energy: -0.037 local terms energy: -104.542960 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -23.063 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: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -286.138398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.138398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.393880 (E_RNA) where: Base-Base interactions energy: -191.387 where: short stacking energy: -98.497 Base-Backbone interact. energy: -0.083 local terms energy: -94.923835 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -22.520 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -263.059888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.059888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.091352 (E_RNA) where: Base-Base interactions energy: -172.954 where: short stacking energy: -78.974 Base-Backbone interact. energy: -0.073 local terms energy: -90.064025 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -21.516 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: 374 Temperature: 1.350000 Total energy: -258.108302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.108302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.136014 (E_RNA) where: Base-Base interactions energy: -166.523 where: short stacking energy: -74.756 Base-Backbone interact. energy: 1.829 local terms energy: -93.441424 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -11.259 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: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -354.068557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.068557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.157129 (E_RNA) where: Base-Base interactions energy: -242.910 where: short stacking energy: -103.401 Base-Backbone interact. energy: 0.421 local terms energy: -111.668289 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -26.549 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: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -357.709601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.709601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.929273 (E_RNA) where: Base-Base interactions energy: -237.717 where: short stacking energy: -116.627 Base-Backbone interact. energy: -0.001 local terms energy: -120.211565 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -34.722 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -329.168354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.168354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.299696 (E_RNA) where: Base-Base interactions energy: -220.054 where: short stacking energy: -100.217 Base-Backbone interact. energy: -0.196 local terms energy: -109.049784 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -24.318 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: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -339.663963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.663963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.782346 (E_RNA) where: Base-Base interactions energy: -235.323 where: short stacking energy: -112.500 Base-Backbone interact. energy: -0.121 local terms energy: -104.338618 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -29.383 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: 375 Temperature: 1.100000 Total energy: -331.280741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.280741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.365448 (E_RNA) where: Base-Base interactions energy: -217.828 where: short stacking energy: -105.900 Base-Backbone interact. energy: -0.307 local terms energy: -113.230912 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -27.773 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: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -299.672034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.672034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.691973 (E_RNA) where: Base-Base interactions energy: -202.350 where: short stacking energy: -91.501 Base-Backbone interact. energy: -0.689 local terms energy: -96.653399 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -22.681 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: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -317.220810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.220810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.258347 (E_RNA) where: Base-Base interactions energy: -211.885 where: short stacking energy: -98.163 Base-Backbone interact. energy: -0.159 local terms energy: -105.214416 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -27.953 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: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -303.623390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.623390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.227419 (E_RNA) where: Base-Base interactions energy: -204.776 where: short stacking energy: -95.328 Base-Backbone interact. energy: -0.230 local terms energy: -99.222202 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -27.170 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -295.831617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.831617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.032789 (E_RNA) where: Base-Base interactions energy: -201.890 where: short stacking energy: -90.694 Base-Backbone interact. energy: 2.062 local terms energy: -96.205046 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -23.100 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -255.303766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.303766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.468173 (E_RNA) where: Base-Base interactions energy: -169.533 where: short stacking energy: -80.587 Base-Backbone interact. energy: -0.794 local terms energy: -85.141154 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -17.643 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: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -358.452435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.452435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.514247 (E_RNA) where: Base-Base interactions energy: -250.834 where: short stacking energy: -111.708 Base-Backbone interact. energy: -0.140 local terms energy: -107.540629 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -26.066 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -351.045473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.045473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.388479 (E_RNA) where: Base-Base interactions energy: -233.962 where: short stacking energy: -111.416 Base-Backbone interact. energy: -0.006 local terms energy: -117.420464 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -31.135 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -350.012410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.012410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.081660 (E_RNA) where: Base-Base interactions energy: -235.602 where: short stacking energy: -112.826 Base-Backbone interact. energy: -0.050 local terms energy: -114.429982 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -31.375 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: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -327.666851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.666851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.985549 (E_RNA) where: Base-Base interactions energy: -221.830 where: short stacking energy: -96.748 Base-Backbone interact. energy: -0.348 local terms energy: -105.807516 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -25.759 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -328.425239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.425239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.518175 (E_RNA) where: Base-Base interactions energy: -223.604 where: short stacking energy: -106.738 Base-Backbone interact. energy: -0.024 local terms energy: -104.890875 where: bonds (distance) C4'-P energy: -12.290 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -28.705 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: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -287.637771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.637771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.798947 (E_RNA) where: Base-Base interactions energy: -195.307 where: short stacking energy: -94.560 Base-Backbone interact. energy: -0.025 local terms energy: -92.466686 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -21.711 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -294.248054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.248054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.397546 (E_RNA) where: Base-Base interactions energy: -198.004 where: short stacking energy: -89.669 Base-Backbone interact. energy: -0.075 local terms energy: -96.319209 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -21.986 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -300.223553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.223553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.331909 (E_RNA) where: Base-Base interactions energy: -201.938 where: short stacking energy: -99.668 Base-Backbone interact. energy: -0.358 local terms energy: -98.035694 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -23.962 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: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -265.058909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.058909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.130662 (E_RNA) where: Base-Base interactions energy: -179.334 where: short stacking energy: -79.143 Base-Backbone interact. energy: -0.022 local terms energy: -85.774192 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -17.159 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: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -258.212392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.212392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.519528 (E_RNA) where: Base-Base interactions energy: -165.812 where: short stacking energy: -69.199 Base-Backbone interact. energy: -0.539 local terms energy: -92.169035 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -21.407 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: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -362.867005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.867005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.350103 (E_RNA) where: Base-Base interactions energy: -247.977 where: short stacking energy: -106.620 Base-Backbone interact. energy: -0.613 local terms energy: -114.760996 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -30.251 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: 377 Temperature: 0.950000 Total energy: -351.561815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.561815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.789912 (E_RNA) where: Base-Base interactions energy: -238.716 where: short stacking energy: -111.787 Base-Backbone interact. energy: -0.210 local terms energy: -112.863386 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -31.902 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: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -349.688038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.688038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.856852 (E_RNA) where: Base-Base interactions energy: -232.081 where: short stacking energy: -113.632 Base-Backbone interact. energy: -0.010 local terms energy: -117.765993 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -32.054 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -333.382381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.382381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.449334 (E_RNA) where: Base-Base interactions energy: -224.923 where: short stacking energy: -104.653 Base-Backbone interact. energy: -0.174 local terms energy: -108.352572 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -29.107 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: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -325.754075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.754075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.036542 (E_RNA) where: Base-Base interactions energy: -230.944 where: short stacking energy: -92.064 Base-Backbone interact. energy: -0.564 local terms energy: -94.528451 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -17.955 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -332.967208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.967208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.023713 (E_RNA) where: Base-Base interactions energy: -231.797 where: short stacking energy: -108.889 Base-Backbone interact. energy: -0.291 local terms energy: -100.935965 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -13.527 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -27.604 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: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -300.595912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.595912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.633451 (E_RNA) where: Base-Base interactions energy: -191.706 where: short stacking energy: -91.383 Base-Backbone interact. energy: -0.868 local terms energy: -108.058846 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -27.714 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: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -271.277809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.277809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.417738 (E_RNA) where: Base-Base interactions energy: -182.953 where: short stacking energy: -71.163 Base-Backbone interact. energy: -0.163 local terms energy: -88.301929 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -12.015 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: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -280.749144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.749144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.920501 (E_RNA) where: Base-Base interactions energy: -185.965 where: short stacking energy: -93.488 Base-Backbone interact. energy: -0.029 local terms energy: -94.926758 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -26.199 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: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -249.142007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.142007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.247816 (E_RNA) where: Base-Base interactions energy: -173.084 where: short stacking energy: -80.948 Base-Backbone interact. energy: 0.427 local terms energy: -76.591426 where: bonds (distance) C4'-P energy: -10.654 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -18.229 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: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -356.538423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.538423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.747367 (E_RNA) where: Base-Base interactions energy: -243.893 where: short stacking energy: -110.794 Base-Backbone interact. energy: -0.106 local terms energy: -112.748512 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -27.785 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: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -353.202741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.202741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.244759 (E_RNA) where: Base-Base interactions energy: -241.862 where: short stacking energy: -111.528 Base-Backbone interact. energy: -0.030 local terms energy: -111.352548 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -31.811 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: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -338.935017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.935017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.956521 (E_RNA) where: Base-Base interactions energy: -226.233 where: short stacking energy: -106.652 Base-Backbone interact. energy: -0.445 local terms energy: -112.278300 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -26.573 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: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -336.034443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.034443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.034443 (E_RNA) where: Base-Base interactions energy: -225.188 where: short stacking energy: -103.585 Base-Backbone interact. energy: 0.636 local terms energy: -111.482471 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -26.682 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: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -324.959529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.959529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.264843 (E_RNA) where: Base-Base interactions energy: -222.816 where: short stacking energy: -99.698 Base-Backbone interact. energy: -0.307 local terms energy: -102.141887 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -26.292 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -322.494995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.494995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.577104 (E_RNA) where: Base-Base interactions energy: -219.512 where: short stacking energy: -100.512 Base-Backbone interact. energy: -0.085 local terms energy: -102.980338 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -29.350 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: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -287.432232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.432232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.560527 (E_RNA) where: Base-Base interactions energy: -191.746 where: short stacking energy: -84.067 Base-Backbone interact. energy: -0.220 local terms energy: -95.594521 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -24.788 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -290.875976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.875976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.908282 (E_RNA) where: Base-Base interactions energy: -204.623 where: short stacking energy: -87.051 Base-Backbone interact. energy: -0.075 local terms energy: -86.210644 where: bonds (distance) C4'-P energy: -12.842 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -23.103 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: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -264.287041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.287041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.550326 (E_RNA) where: Base-Base interactions energy: -167.287 where: short stacking energy: -81.460 Base-Backbone interact. energy: -0.156 local terms energy: -97.107188 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -23.988 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: 378 Temperature: 1.350000 Total energy: -257.277348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.277348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.531869 (E_RNA) where: Base-Base interactions energy: -176.393 where: short stacking energy: -71.847 Base-Backbone interact. energy: -0.526 local terms energy: -80.612762 where: bonds (distance) C4'-P energy: -9.502 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -12.553 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: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -369.313026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.313026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.528223 (E_RNA) where: Base-Base interactions energy: -249.804 where: short stacking energy: -121.033 Base-Backbone interact. energy: -0.001 local terms energy: -119.723573 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -34.820 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -357.082122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.082122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.098975 (E_RNA) where: Base-Base interactions energy: -234.668 where: short stacking energy: -114.249 Base-Backbone interact. energy: -0.003 local terms energy: -122.428428 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -32.239 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -350.660917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.660917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.796236 (E_RNA) where: Base-Base interactions energy: -243.485 where: short stacking energy: -113.994 Base-Backbone interact. energy: -0.052 local terms energy: -107.259100 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -31.310 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -347.244140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.244140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.282786 (E_RNA) where: Base-Base interactions energy: -234.082 where: short stacking energy: -110.343 Base-Backbone interact. energy: -0.008 local terms energy: -113.192152 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -31.153 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: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -332.611893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.611893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.618288 (E_RNA) where: Base-Base interactions energy: -226.529 where: short stacking energy: -101.846 Base-Backbone interact. energy: -0.146 local terms energy: -105.942631 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -27.193 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -304.950179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.950179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.035343 (E_RNA) where: Base-Base interactions energy: -204.203 where: short stacking energy: -96.131 Base-Backbone interact. energy: -0.193 local terms energy: -100.639591 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -22.620 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: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -289.953546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.953546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.109672 (E_RNA) where: Base-Base interactions energy: -187.599 where: short stacking energy: -89.279 Base-Backbone interact. energy: -0.407 local terms energy: -102.103955 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -19.414 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -285.369703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.369703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.569037 (E_RNA) where: Base-Base interactions energy: -186.933 where: short stacking energy: -87.882 Base-Backbone interact. energy: -0.061 local terms energy: -98.575223 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -22.991 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -267.937490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.937490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.276163 (E_RNA) where: Base-Base interactions energy: -175.453 where: short stacking energy: -82.554 Base-Backbone interact. energy: 1.243 local terms energy: -94.066096 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -18.828 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: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -273.488776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.488776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.640857 (E_RNA) where: Base-Base interactions energy: -185.589 where: short stacking energy: -84.795 Base-Backbone interact. energy: -0.005 local terms energy: -88.046562 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -20.827 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -363.423893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.423893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.777144 (E_RNA) where: Base-Base interactions energy: -246.720 where: short stacking energy: -123.508 Base-Backbone interact. energy: -0.003 local terms energy: -117.054722 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -32.203 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -361.101526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.101526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.341470 (E_RNA) where: Base-Base interactions energy: -244.614 where: short stacking energy: -123.886 Base-Backbone interact. energy: 0.092 local terms energy: -116.819933 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -34.045 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -345.907477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.907477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.002768 (E_RNA) where: Base-Base interactions energy: -236.377 where: short stacking energy: -109.703 Base-Backbone interact. energy: -0.111 local terms energy: -109.515140 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -29.600 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -350.652119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.652119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.736820 (E_RNA) where: Base-Base interactions energy: -238.506 where: short stacking energy: -112.416 Base-Backbone interact. energy: -0.020 local terms energy: -112.211014 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -332.075048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.075048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.076374 (E_RNA) where: Base-Base interactions energy: -234.627 where: short stacking energy: -112.814 Base-Backbone interact. energy: -0.098 local terms energy: -97.350882 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -26.839 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: 380 Temperature: 1.150000 Total energy: -317.362775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.362775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.429070 (E_RNA) where: Base-Base interactions energy: -221.524 where: short stacking energy: -103.561 Base-Backbone interact. energy: 1.660 local terms energy: -97.565803 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -25.038 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: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -318.001956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.001956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.043365 (E_RNA) where: Base-Base interactions energy: -213.782 where: short stacking energy: -92.074 Base-Backbone interact. energy: -0.016 local terms energy: -104.245170 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -28.304 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: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -278.175181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.175181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.402932 (E_RNA) where: Base-Base interactions energy: -185.624 where: short stacking energy: -90.189 Base-Backbone interact. energy: -0.539 local terms energy: -92.240090 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -21.495 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -266.236149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.236149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.596035 (E_RNA) where: Base-Base interactions energy: -178.565 where: short stacking energy: -86.484 Base-Backbone interact. energy: -0.098 local terms energy: -87.932084 where: bonds (distance) C4'-P energy: -10.927 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -19.311 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -266.044306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.044306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.494851 (E_RNA) where: Base-Base interactions energy: -180.963 where: short stacking energy: -79.254 Base-Backbone interact. energy: -0.706 local terms energy: -84.825884 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -17.685 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: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -362.176772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.176772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.309389 (E_RNA) where: Base-Base interactions energy: -242.835 where: short stacking energy: -119.616 Base-Backbone interact. energy: -0.007 local terms energy: -119.468057 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -34.857 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -349.255864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.255864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.255864 (E_RNA) where: Base-Base interactions energy: -237.041 where: short stacking energy: -110.881 Base-Backbone interact. energy: -0.823 local terms energy: -111.391287 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -28.944 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: 3, replica: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -359.447289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.447289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.643661 (E_RNA) where: Base-Base interactions energy: -237.423 where: short stacking energy: -119.154 Base-Backbone interact. energy: -0.010 local terms energy: -122.210167 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -34.136 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -348.051912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.051912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.452891 (E_RNA) where: Base-Base interactions energy: -233.027 where: short stacking energy: -110.862 Base-Backbone interact. energy: 0.244 local terms energy: -115.669052 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -28.149 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: 381 Temperature: 1.100000 Total energy: -331.886306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.886306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.886306 (E_RNA) where: Base-Base interactions energy: -227.410 where: short stacking energy: -104.438 Base-Backbone interact. energy: -0.546 local terms energy: -103.930013 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -28.418 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -332.445362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.445362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.493599 (E_RNA) where: Base-Base interactions energy: -218.493 where: short stacking energy: -104.600 Base-Backbone interact. energy: -0.024 local terms energy: -113.977181 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -34.009 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -316.200152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.200152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.506606 (E_RNA) where: Base-Base interactions energy: -212.552 where: short stacking energy: -99.913 Base-Backbone interact. energy: -0.021 local terms energy: -103.933313 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -27.750 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -286.095594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.095594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.163464 (E_RNA) where: Base-Base interactions energy: -187.705 where: short stacking energy: -90.390 Base-Backbone interact. energy: 0.453 local terms energy: -98.911080 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -23.585 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: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -266.821910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.821910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.223498 (E_RNA) where: Base-Base interactions energy: -174.950 where: short stacking energy: -86.661 Base-Backbone interact. energy: 1.273 local terms energy: -93.547077 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -21.804 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -272.864331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.864331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.959280 (E_RNA) where: Base-Base interactions energy: -185.049 where: short stacking energy: -89.225 Base-Backbone interact. energy: -0.087 local terms energy: -87.823530 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -17.602 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: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -356.004979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.004979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.217882 (E_RNA) where: Base-Base interactions energy: -238.635 where: short stacking energy: -112.595 Base-Backbone interact. energy: -0.018 local terms energy: -117.564089 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -30.191 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: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -353.982201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.982201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.128272 (E_RNA) where: Base-Base interactions energy: -240.738 where: short stacking energy: -108.658 Base-Backbone interact. energy: -0.253 local terms energy: -113.136947 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -31.900 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: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -351.600241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.600241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.694068 (E_RNA) where: Base-Base interactions energy: -247.904 where: short stacking energy: -120.885 Base-Backbone interact. energy: -0.003 local terms energy: -103.787186 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -33.241 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: 382 Temperature: 1.050000 Total energy: -341.541509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.541509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.569175 (E_RNA) where: Base-Base interactions energy: -230.301 where: short stacking energy: -108.383 Base-Backbone interact. energy: -0.042 local terms energy: -111.226041 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -29.298 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: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -349.552266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.552266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.191678 (E_RNA) where: Base-Base interactions energy: -230.277 where: short stacking energy: -107.754 Base-Backbone interact. energy: -0.065 local terms energy: -119.849069 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -31.815 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -326.924336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.924336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.423703 (E_RNA) where: Base-Base interactions energy: -223.844 where: short stacking energy: -99.346 Base-Backbone interact. energy: 1.135 local terms energy: -104.715163 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -26.001 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: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -311.442967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.442967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.733813 (E_RNA) where: Base-Base interactions energy: -215.066 where: short stacking energy: -98.950 Base-Backbone interact. energy: -0.053 local terms energy: -96.614749 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -25.793 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -262.959682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.959682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.037580 (E_RNA) where: Base-Base interactions energy: -173.952 where: short stacking energy: -80.738 Base-Backbone interact. energy: -0.231 local terms energy: -88.854553 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -14.027 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -21.193 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -296.165041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.165041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.217485 (E_RNA) where: Base-Base interactions energy: -208.372 where: short stacking energy: -92.554 Base-Backbone interact. energy: -0.270 local terms energy: -87.575274 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -1.458 tors. eta vs tors. theta energy: -29.078 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: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -265.707662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.707662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.717020 (E_RNA) where: Base-Base interactions energy: -181.124 where: short stacking energy: -79.351 Base-Backbone interact. energy: -0.168 local terms energy: -84.424823 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -6.243 tors. eta vs tors. theta energy: -17.680 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: 383 Temperature: 0.900000 Total energy: -365.320573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.320573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.320573 (E_RNA) where: Base-Base interactions energy: -251.535 where: short stacking energy: -124.213 Base-Backbone interact. energy: -0.002 local terms energy: -113.783538 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -33.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -353.256307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.256307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.269403 (E_RNA) where: Base-Base interactions energy: -245.629 where: short stacking energy: -121.668 Base-Backbone interact. energy: -0.001 local terms energy: -107.639778 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -31.708 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: 383 Temperature: 1.000000 Total energy: -347.060548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.060548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.128700 (E_RNA) where: Base-Base interactions energy: -234.601 where: short stacking energy: -114.772 Base-Backbone interact. energy: -0.063 local terms energy: -112.465022 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -31.062 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: 383 Temperature: 1.050000 Total energy: -338.484496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.484496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.577183 (E_RNA) where: Base-Base interactions energy: -224.565 where: short stacking energy: -108.085 Base-Backbone interact. energy: -0.229 local terms energy: -113.782886 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -28.463 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -337.504196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.504196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.646936 (E_RNA) where: Base-Base interactions energy: -219.337 where: short stacking energy: -108.738 Base-Backbone interact. energy: 0.270 local terms energy: -118.580628 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -32.262 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -295.747734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.747734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.043792 (E_RNA) where: Base-Base interactions energy: -198.865 where: short stacking energy: -89.069 Base-Backbone interact. energy: -0.106 local terms energy: -97.072548 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -24.321 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: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -307.473624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.473624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.619450 (E_RNA) where: Base-Base interactions energy: -212.891 where: short stacking energy: -101.783 Base-Backbone interact. energy: -0.044 local terms energy: -94.684510 where: bonds (distance) C4'-P energy: -8.839 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -29.539 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: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -276.151835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.151835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.281723 (E_RNA) where: Base-Base interactions energy: -187.695 where: short stacking energy: -96.567 Base-Backbone interact. energy: 0.120 local terms energy: -88.706044 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -24.838 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: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -258.699588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.699588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.918886 (E_RNA) where: Base-Base interactions energy: -180.173 where: short stacking energy: -76.102 Base-Backbone interact. energy: -0.737 local terms energy: -78.009745 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -19.207 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: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -260.635953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.635953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.782096 (E_RNA) where: Base-Base interactions energy: -166.482 where: short stacking energy: -77.684 Base-Backbone interact. energy: -0.193 local terms energy: -94.106650 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -12.006 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -22.348 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: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -363.766525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.766525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.766525 (E_RNA) where: Base-Base interactions energy: -251.448 where: short stacking energy: -118.629 Base-Backbone interact. energy: -0.003 local terms energy: -112.315344 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -31.722 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: 384 Temperature: 0.950000 Total energy: -340.872707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.872707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.126376 (E_RNA) where: Base-Base interactions energy: -234.395 where: short stacking energy: -111.373 Base-Backbone interact. energy: -0.095 local terms energy: -106.636037 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -29.693 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -350.672783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.672783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.733950 (E_RNA) where: Base-Base interactions energy: -237.980 where: short stacking energy: -112.173 Base-Backbone interact. energy: -0.062 local terms energy: -112.692133 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -33.181 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: 384 Temperature: 1.050000 Total energy: -333.388947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.388947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.440159 (E_RNA) where: Base-Base interactions energy: -236.436 where: short stacking energy: -101.629 Base-Backbone interact. energy: 0.562 local terms energy: -97.565497 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -24.845 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: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -335.361902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.361902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.397822 (E_RNA) where: Base-Base interactions energy: -223.757 where: short stacking energy: -102.795 Base-Backbone interact. energy: -0.022 local terms energy: -111.618376 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -31.547 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -320.213104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.213104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.303527 (E_RNA) where: Base-Base interactions energy: -226.599 where: short stacking energy: -98.359 Base-Backbone interact. energy: -0.322 local terms energy: -93.382434 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -30.316 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -325.905621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.905621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.019987 (E_RNA) where: Base-Base interactions energy: -221.328 where: short stacking energy: -98.481 Base-Backbone interact. energy: 1.125 local terms energy: -105.817075 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -26.311 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: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -282.118316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.118316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.142067 (E_RNA) where: Base-Base interactions energy: -195.091 where: short stacking energy: -90.980 Base-Backbone interact. energy: -0.037 local terms energy: -87.013688 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -19.956 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -276.999112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.999112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.043554 (E_RNA) where: Base-Base interactions energy: -190.477 where: short stacking energy: -85.368 Base-Backbone interact. energy: -0.281 local terms energy: -86.285484 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -21.842 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: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -250.298288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.298288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.718649 (E_RNA) where: Base-Base interactions energy: -170.457 where: short stacking energy: -68.338 Base-Backbone interact. energy: -0.250 local terms energy: -80.012220 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -16.196 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: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -359.909507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.909507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.927271 (E_RNA) where: Base-Base interactions energy: -245.156 where: short stacking energy: -114.873 Base-Backbone interact. energy: -0.001 local terms energy: -114.770198 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -31.841 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: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -350.244789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.244789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.347049 (E_RNA) where: Base-Base interactions energy: -246.163 where: short stacking energy: -116.002 Base-Backbone interact. energy: -0.788 local terms energy: -103.396601 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -30.344 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -345.999313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.999313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.112052 (E_RNA) where: Base-Base interactions energy: -245.558 where: short stacking energy: -116.867 Base-Backbone interact. energy: 0.589 local terms energy: -101.143366 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -28.676 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -353.613904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.613904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.799424 (E_RNA) where: Base-Base interactions energy: -242.140 where: short stacking energy: -111.398 Base-Backbone interact. energy: 1.552 local terms energy: -113.210962 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -28.271 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: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -325.242564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.242564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.309019 (E_RNA) where: Base-Base interactions energy: -226.921 where: short stacking energy: -101.263 Base-Backbone interact. energy: -0.087 local terms energy: -98.301092 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -23.955 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: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -315.876120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.876120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.931271 (E_RNA) where: Base-Base interactions energy: -216.068 where: short stacking energy: -100.643 Base-Backbone interact. energy: -0.089 local terms energy: -99.773726 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -25.051 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: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -322.300269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.300269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.349903 (E_RNA) where: Base-Base interactions energy: -217.052 where: short stacking energy: -104.977 Base-Backbone interact. energy: -0.061 local terms energy: -105.237599 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -31.731 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: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -309.464803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.464803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.603214 (E_RNA) where: Base-Base interactions energy: -207.586 where: short stacking energy: -95.747 Base-Backbone interact. energy: -0.007 local terms energy: -102.010936 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -28.520 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: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -276.816757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.816757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.894047 (E_RNA) where: Base-Base interactions energy: -185.143 where: short stacking energy: -88.882 Base-Backbone interact. energy: 0.208 local terms energy: -91.959084 where: bonds (distance) C4'-P energy: -11.183 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -18.211 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: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -259.744103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.744103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.946459 (E_RNA) where: Base-Base interactions energy: -180.399 where: short stacking energy: -80.602 Base-Backbone interact. energy: 0.183 local terms energy: -79.730075 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -11.531 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -21.961 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: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -360.035830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.035830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.035830 (E_RNA) where: Base-Base interactions energy: -243.475 where: short stacking energy: -113.154 Base-Backbone interact. energy: -0.004 local terms energy: -116.557151 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -33.098 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: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -354.828644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.828644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.028371 (E_RNA) where: Base-Base interactions energy: -245.262 where: short stacking energy: -121.423 Base-Backbone interact. energy: -0.009 local terms energy: -109.757213 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -29.019 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -348.347401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.347401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.647393 (E_RNA) where: Base-Base interactions energy: -233.443 where: short stacking energy: -105.518 Base-Backbone interact. energy: -0.012 local terms energy: -115.192390 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -31.769 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: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -341.525506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.525506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.585692 (E_RNA) where: Base-Base interactions energy: -229.309 where: short stacking energy: -114.810 Base-Backbone interact. energy: -0.025 local terms energy: -112.251294 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -29.193 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -329.799487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.799487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.052017 (E_RNA) where: Base-Base interactions energy: -222.110 where: short stacking energy: -100.308 Base-Backbone interact. energy: -0.010 local terms energy: -107.931916 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -29.561 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -340.762062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.762062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.187788 (E_RNA) where: Base-Base interactions energy: -236.748 where: short stacking energy: -113.050 Base-Backbone interact. energy: -0.588 local terms energy: -103.852095 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -35.598 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: 386 Temperature: 1.200000 Total energy: -320.540813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.540813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.625471 (E_RNA) where: Base-Base interactions energy: -216.449 where: short stacking energy: -98.306 Base-Backbone interact. energy: -0.104 local terms energy: -104.072178 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -31.762 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: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -317.647030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.647030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.797017 (E_RNA) where: Base-Base interactions energy: -213.582 where: short stacking energy: -101.977 Base-Backbone interact. energy: -0.006 local terms energy: -104.209209 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -27.035 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: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -266.380675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.380675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.491909 (E_RNA) where: Base-Base interactions energy: -174.827 where: short stacking energy: -79.549 Base-Backbone interact. energy: -0.342 local terms energy: -91.322703 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -5.421 tors. eta vs tors. theta energy: -24.811 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -262.163035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.163035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.367295 (E_RNA) where: Base-Base interactions energy: -175.128 where: short stacking energy: -81.998 Base-Backbone interact. energy: -0.114 local terms energy: -87.125136 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -20.723 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: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -359.197247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.197247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.673836 (E_RNA) where: Base-Base interactions energy: -237.537 where: short stacking energy: -112.447 Base-Backbone interact. energy: -0.122 local terms energy: -122.014124 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -33.137 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: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -352.585214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.585214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.199704 (E_RNA) where: Base-Base interactions energy: -240.751 where: short stacking energy: -115.301 Base-Backbone interact. energy: -0.227 local terms energy: -112.221240 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -35.229 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: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -346.577813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.577813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.674668 (E_RNA) where: Base-Base interactions energy: -230.153 where: short stacking energy: -112.927 Base-Backbone interact. energy: -0.240 local terms energy: -116.282162 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -31.388 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -327.801177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.801177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.967568 (E_RNA) where: Base-Base interactions energy: -222.209 where: short stacking energy: -110.062 Base-Backbone interact. energy: -0.008 local terms energy: -105.750433 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -27.535 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: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -316.028043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.028043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.360357 (E_RNA) where: Base-Base interactions energy: -206.903 where: short stacking energy: -115.133 Base-Backbone interact. energy: -0.103 local terms energy: -109.354422 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -31.302 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: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -326.952101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.952101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.963344 (E_RNA) where: Base-Base interactions energy: -222.974 where: short stacking energy: -108.054 Base-Backbone interact. energy: -0.003 local terms energy: -103.986358 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -30.990 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: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -328.293624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.293624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.550546 (E_RNA) where: Base-Base interactions energy: -216.766 where: short stacking energy: -97.797 Base-Backbone interact. energy: -0.297 local terms energy: -111.487173 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -31.716 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -278.499817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.499817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.546682 (E_RNA) where: Base-Base interactions energy: -193.992 where: short stacking energy: -94.001 Base-Backbone interact. energy: -0.174 local terms energy: -84.380105 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -22.340 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: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -276.590753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.590753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.767016 (E_RNA) where: Base-Base interactions energy: -180.808 where: short stacking energy: -81.770 Base-Backbone interact. energy: -0.039 local terms energy: -95.919632 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -22.643 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: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -268.829172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.829172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.879157 (E_RNA) where: Base-Base interactions energy: -175.304 where: short stacking energy: -77.583 Base-Backbone interact. energy: -0.251 local terms energy: -93.323399 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -16.860 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: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -368.149451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.149451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.219590 (E_RNA) where: Base-Base interactions energy: -246.289 where: short stacking energy: -117.192 Base-Backbone interact. energy: -0.003 local terms energy: -121.928084 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -31.706 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -344.615359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.615359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.624126 (E_RNA) where: Base-Base interactions energy: -233.881 where: short stacking energy: -107.019 Base-Backbone interact. energy: 0.034 local terms energy: -110.777170 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -31.172 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: 388 Temperature: 1.000000 Total energy: -345.396471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.396471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.151470 (E_RNA) where: Base-Base interactions energy: -232.966 where: short stacking energy: -107.007 Base-Backbone interact. energy: -0.228 local terms energy: -112.957363 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -27.538 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -333.097346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.097346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.703396 (E_RNA) where: Base-Base interactions energy: -224.202 where: short stacking energy: -107.100 Base-Backbone interact. energy: -0.383 local terms energy: -109.119055 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -26.779 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -324.385277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.385277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.535842 (E_RNA) where: Base-Base interactions energy: -216.421 where: short stacking energy: -108.359 Base-Backbone interact. energy: 0.520 local terms energy: -108.634340 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -29.519 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -305.614322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.614322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.933596 (E_RNA) where: Base-Base interactions energy: -199.313 where: short stacking energy: -101.384 Base-Backbone interact. energy: -0.002 local terms energy: -106.618514 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -27.538 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -274.821682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.821682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.981160 (E_RNA) where: Base-Base interactions energy: -188.660 where: short stacking energy: -95.556 Base-Backbone interact. energy: -0.033 local terms energy: -86.288066 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -9.362 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -22.020 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -267.233029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.233029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.392107 (E_RNA) where: Base-Base interactions energy: -174.591 where: short stacking energy: -79.641 Base-Backbone interact. energy: 0.337 local terms energy: -93.137998 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -16.513 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: 388 Temperature: 1.300000 Total energy: -282.546707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.546707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.887689 (E_RNA) where: Base-Base interactions energy: -184.546 where: short stacking energy: -98.092 Base-Backbone interact. energy: -0.009 local terms energy: -98.333298 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -8.757 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -32.285 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: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -261.213233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.213233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.571478 (E_RNA) where: Base-Base interactions energy: -175.778 where: short stacking energy: -81.730 Base-Backbone interact. energy: 2.616 local terms energy: -88.409567 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -17.564 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -366.147818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.147818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.351143 (E_RNA) where: Base-Base interactions energy: -250.329 where: short stacking energy: -121.924 Base-Backbone interact. energy: -0.010 local terms energy: -116.012121 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -35.877 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -365.441881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.441881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.605204 (E_RNA) where: Base-Base interactions energy: -251.475 where: short stacking energy: -114.568 Base-Backbone interact. energy: -0.297 local terms energy: -113.833197 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -32.512 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -325.732782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.732782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.979756 (E_RNA) where: Base-Base interactions energy: -234.554 where: short stacking energy: -106.894 Base-Backbone interact. energy: -0.234 local terms energy: -91.191370 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -24.515 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -337.143298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.143298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.447892 (E_RNA) where: Base-Base interactions energy: -229.332 where: short stacking energy: -111.435 Base-Backbone interact. energy: -0.095 local terms energy: -108.020951 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -34.415 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: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -328.746669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.746669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.842330 (E_RNA) where: Base-Base interactions energy: -221.461 where: short stacking energy: -98.826 Base-Backbone interact. energy: -0.013 local terms energy: -107.367987 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -24.725 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: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -338.974000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.974000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.247283 (E_RNA) where: Base-Base interactions energy: -232.645 where: short stacking energy: -114.985 Base-Backbone interact. energy: -0.001 local terms energy: -106.602092 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -34.097 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: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -316.715389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.715389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.169885 (E_RNA) where: Base-Base interactions energy: -210.121 where: short stacking energy: -92.970 Base-Backbone interact. energy: -0.015 local terms energy: -107.033376 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -28.083 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -272.018062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.018062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.220199 (E_RNA) where: Base-Base interactions energy: -175.301 where: short stacking energy: -79.911 Base-Backbone interact. energy: -0.498 local terms energy: -96.420732 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -19.862 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: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -267.874307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.874307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.967055 (E_RNA) where: Base-Base interactions energy: -174.897 where: short stacking energy: -77.129 Base-Backbone interact. energy: 1.333 local terms energy: -94.402426 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -20.753 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: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -258.949012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.949012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.168415 (E_RNA) where: Base-Base interactions energy: -175.589 where: short stacking energy: -69.284 Base-Backbone interact. energy: -0.631 local terms energy: -82.948845 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -16.174 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: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -368.449027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.449027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.745166 (E_RNA) where: Base-Base interactions energy: -254.784 where: short stacking energy: -121.342 Base-Backbone interact. energy: -0.055 local terms energy: -113.906607 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -33.648 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: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -356.877587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.877587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.200630 (E_RNA) where: Base-Base interactions energy: -236.469 where: short stacking energy: -115.501 Base-Backbone interact. energy: -0.037 local terms energy: -120.695400 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -335.253550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.253550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.466201 (E_RNA) where: Base-Base interactions energy: -229.224 where: short stacking energy: -108.332 Base-Backbone interact. energy: -0.118 local terms energy: -106.123737 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -27.066 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -348.480501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.480501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.736371 (E_RNA) where: Base-Base interactions energy: -224.980 where: short stacking energy: -108.776 Base-Backbone interact. energy: -0.332 local terms energy: -123.424806 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -340.551935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.551935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.889092 (E_RNA) where: Base-Base interactions energy: -231.013 where: short stacking energy: -110.755 Base-Backbone interact. energy: -0.084 local terms energy: -109.792576 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -32.674 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: 390 Temperature: 1.150000 Total energy: -316.897504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.897504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.945499 (E_RNA) where: Base-Base interactions energy: -213.795 where: short stacking energy: -95.253 Base-Backbone interact. energy: -0.112 local terms energy: -103.038478 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -23.582 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -326.290561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.290561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.311683 (E_RNA) where: Base-Base interactions energy: -221.870 where: short stacking energy: -104.782 Base-Backbone interact. energy: -0.326 local terms energy: -104.115048 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -27.011 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: 390 Temperature: 1.250000 Total energy: -275.903628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.903628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.903628 (E_RNA) where: Base-Base interactions energy: -187.973 where: short stacking energy: -84.070 Base-Backbone interact. energy: 0.346 local terms energy: -88.276225 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -19.844 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: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -263.842000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.842000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.870870 (E_RNA) where: Base-Base interactions energy: -164.065 where: short stacking energy: -75.546 Base-Backbone interact. energy: -0.119 local terms energy: -99.687282 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -17.334 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: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -264.362457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.362457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.504086 (E_RNA) where: Base-Base interactions energy: -186.616 where: short stacking energy: -89.225 Base-Backbone interact. energy: -0.065 local terms energy: -77.823072 where: bonds (distance) C4'-P energy: -11.660 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -18.733 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -356.943564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.943564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.442919 (E_RNA) where: Base-Base interactions energy: -241.578 where: short stacking energy: -112.353 Base-Backbone interact. energy: -0.027 local terms energy: -115.837611 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -345.128074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.128074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.191057 (E_RNA) where: Base-Base interactions energy: -239.545 where: short stacking energy: -111.045 Base-Backbone interact. energy: -0.184 local terms energy: -105.461879 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -32.596 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -344.025117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.025117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.044511 (E_RNA) where: Base-Base interactions energy: -231.508 where: short stacking energy: -107.282 Base-Backbone interact. energy: -0.015 local terms energy: -112.521515 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -30.347 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -330.976715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.976715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.035661 (E_RNA) where: Base-Base interactions energy: -227.013 where: short stacking energy: -106.079 Base-Backbone interact. energy: -0.241 local terms energy: -103.782414 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -30.767 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: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -338.382368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.382368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.641083 (E_RNA) where: Base-Base interactions energy: -231.963 where: short stacking energy: -112.025 Base-Backbone interact. energy: -0.448 local terms energy: -106.230081 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -33.654 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: 391 Temperature: 1.150000 Total energy: -330.745062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.745062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.827819 (E_RNA) where: Base-Base interactions energy: -218.828 where: short stacking energy: -100.917 Base-Backbone interact. energy: -0.041 local terms energy: -111.958835 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -31.908 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: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -314.524324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.524324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.895921 (E_RNA) where: Base-Base interactions energy: -217.273 where: short stacking energy: -103.124 Base-Backbone interact. energy: -0.325 local terms energy: -97.297220 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -7.770 tors. eta vs tors. theta energy: -23.869 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: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -273.603176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.603176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.624788 (E_RNA) where: Base-Base interactions energy: -183.351 where: short stacking energy: -87.585 Base-Backbone interact. energy: -0.262 local terms energy: -90.011910 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -17.791 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: 391 Temperature: 1.300000 Total energy: -272.842620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.842620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.904140 (E_RNA) where: Base-Base interactions energy: -187.164 where: short stacking energy: -80.748 Base-Backbone interact. energy: 0.618 local terms energy: -86.357526 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -23.062 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: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -281.704456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.704456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.718581 (E_RNA) where: Base-Base interactions energy: -195.217 where: short stacking energy: -89.277 Base-Backbone interact. energy: -0.541 local terms energy: -85.960764 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -20.896 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: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -364.921546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.921546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.077928 (E_RNA) where: Base-Base interactions energy: -245.324 where: short stacking energy: -118.215 Base-Backbone interact. energy: 0.235 local terms energy: -119.988355 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -34.911 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: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -357.034933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.034933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.161420 (E_RNA) where: Base-Base interactions energy: -247.573 where: short stacking energy: -110.745 Base-Backbone interact. energy: 1.130 local terms energy: -110.718111 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -29.856 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -341.003634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.003634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.003634 (E_RNA) where: Base-Base interactions energy: -230.480 where: short stacking energy: -108.596 Base-Backbone interact. energy: -0.115 local terms energy: -110.409010 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -30.694 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -334.563465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.563465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.672489 (E_RNA) where: Base-Base interactions energy: -223.812 where: short stacking energy: -99.131 Base-Backbone interact. energy: -0.982 local terms energy: -109.878393 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -26.781 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: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -324.575239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.575239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.696852 (E_RNA) where: Base-Base interactions energy: -221.681 where: short stacking energy: -104.530 Base-Backbone interact. energy: -0.014 local terms energy: -103.000967 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -31.007 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -338.453399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.453399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.527860 (E_RNA) where: Base-Base interactions energy: -236.961 where: short stacking energy: -109.154 Base-Backbone interact. energy: -0.590 local terms energy: -100.976944 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -27.851 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -314.727875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.727875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.872040 (E_RNA) where: Base-Base interactions energy: -210.368 where: short stacking energy: -96.679 Base-Backbone interact. energy: -0.210 local terms energy: -104.293976 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -28.574 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -296.436780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.436780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.461020 (E_RNA) where: Base-Base interactions energy: -204.526 where: short stacking energy: -93.091 Base-Backbone interact. energy: -0.095 local terms energy: -91.839559 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -14.647 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -26.087 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: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -300.357828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.357828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.468316 (E_RNA) where: Base-Base interactions energy: -208.377 where: short stacking energy: -95.303 Base-Backbone interact. energy: -0.165 local terms energy: -91.926514 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -28.754 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -262.614315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.614315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.719112 (E_RNA) where: Base-Base interactions energy: -176.404 where: short stacking energy: -84.454 Base-Backbone interact. energy: -0.159 local terms energy: -86.155737 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -21.303 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: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -362.457545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.457545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.485401 (E_RNA) where: Base-Base interactions energy: -243.968 where: short stacking energy: -122.151 Base-Backbone interact. energy: -0.861 local terms energy: -117.656742 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -35.344 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -345.351186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.351186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.385198 (E_RNA) where: Base-Base interactions energy: -231.193 where: short stacking energy: -113.776 Base-Backbone interact. energy: 0.144 local terms energy: -114.335556 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -28.936 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -346.692859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.692859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.881971 (E_RNA) where: Base-Base interactions energy: -237.525 where: short stacking energy: -107.094 Base-Backbone interact. energy: -0.084 local terms energy: -109.272319 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -26.028 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -342.943715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.943715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.203962 (E_RNA) where: Base-Base interactions energy: -235.162 where: short stacking energy: -113.995 Base-Backbone interact. energy: -0.042 local terms energy: -107.999552 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -26.960 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -356.576351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.576351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.593897 (E_RNA) where: Base-Base interactions energy: -238.198 where: short stacking energy: -111.261 Base-Backbone interact. energy: -0.001 local terms energy: -118.394930 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -34.488 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: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -317.932754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.932754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.937716 (E_RNA) where: Base-Base interactions energy: -214.840 where: short stacking energy: -90.757 Base-Backbone interact. energy: -0.129 local terms energy: -102.969347 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -27.322 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -295.104552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.104552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.350905 (E_RNA) where: Base-Base interactions energy: -189.380 where: short stacking energy: -86.080 Base-Backbone interact. energy: -0.161 local terms energy: -105.810894 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -23.781 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -280.613816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.613816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.616151 (E_RNA) where: Base-Base interactions energy: -188.754 where: short stacking energy: -88.439 Base-Backbone interact. energy: -0.287 local terms energy: -91.575077 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -23.053 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: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -303.598929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.598929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.655255 (E_RNA) where: Base-Base interactions energy: -205.366 where: short stacking energy: -98.045 Base-Backbone interact. energy: -0.092 local terms energy: -98.197473 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -12.574 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -25.362 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: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -272.479716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.479716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.786156 (E_RNA) where: Base-Base interactions energy: -192.794 where: short stacking energy: -81.500 Base-Backbone interact. energy: -0.006 local terms energy: -79.986376 where: bonds (distance) C4'-P energy: -10.247 bonds (distance) P-C4' energy: -12.409 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -21.546 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -368.291049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.291049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.738827 (E_RNA) where: Base-Base interactions energy: -250.696 where: short stacking energy: -125.118 Base-Backbone interact. energy: -0.004 local terms energy: -118.038354 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -34.176 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: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -346.114847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.114847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.140567 (E_RNA) where: Base-Base interactions energy: -233.301 where: short stacking energy: -107.045 Base-Backbone interact. energy: -0.276 local terms energy: -112.563174 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -31.366 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: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -344.594476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.594476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.676065 (E_RNA) where: Base-Base interactions energy: -235.323 where: short stacking energy: -108.531 Base-Backbone interact. energy: -0.007 local terms energy: -109.346212 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -32.203 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: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -336.132365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.132365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.148049 (E_RNA) where: Base-Base interactions energy: -230.461 where: short stacking energy: -107.376 Base-Backbone interact. energy: -0.245 local terms energy: -105.441528 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -29.912 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: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -332.614364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.614364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.720902 (E_RNA) where: Base-Base interactions energy: -219.042 where: short stacking energy: -102.434 Base-Backbone interact. energy: -0.320 local terms energy: -113.358491 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -31.788 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: 394 Temperature: 1.150000 Total energy: -305.984281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.984281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.124637 (E_RNA) where: Base-Base interactions energy: -200.194 where: short stacking energy: -96.201 Base-Backbone interact. energy: -0.177 local terms energy: -105.753626 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -26.406 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -287.012738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.012738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.248091 (E_RNA) where: Base-Base interactions energy: -195.292 where: short stacking energy: -91.646 Base-Backbone interact. energy: -0.112 local terms energy: -91.844695 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -24.874 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -267.370112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.370112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.667828 (E_RNA) where: Base-Base interactions energy: -180.432 where: short stacking energy: -78.253 Base-Backbone interact. energy: -0.048 local terms energy: -87.187728 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -20.164 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: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -268.550255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.550255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.686409 (E_RNA) where: Base-Base interactions energy: -175.418 where: short stacking energy: -79.245 Base-Backbone interact. energy: 1.249 local terms energy: -94.517908 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -17.887 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: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -267.135101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.135101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.250898 (E_RNA) where: Base-Base interactions energy: -171.547 where: short stacking energy: -79.044 Base-Backbone interact. energy: 0.222 local terms energy: -95.925504 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -23.815 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -357.805684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.805684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.880063 (E_RNA) where: Base-Base interactions energy: -238.954 where: short stacking energy: -114.807 Base-Backbone interact. energy: -0.294 local terms energy: -118.631662 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -33.954 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: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -345.948396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.948396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.042048 (E_RNA) where: Base-Base interactions energy: -233.514 where: short stacking energy: -112.065 Base-Backbone interact. energy: -0.176 local terms energy: -112.351230 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -31.308 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: 395 Temperature: 1.000000 Total energy: -339.200424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.200424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.363863 (E_RNA) where: Base-Base interactions energy: -233.573 where: short stacking energy: -107.282 Base-Backbone interact. energy: -0.069 local terms energy: -105.721845 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -24.282 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -328.956681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.956681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.024296 (E_RNA) where: Base-Base interactions energy: -222.338 where: short stacking energy: -100.387 Base-Backbone interact. energy: -0.181 local terms energy: -106.504966 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -30.270 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: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -330.312450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.312450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.341716 (E_RNA) where: Base-Base interactions energy: -219.335 where: short stacking energy: -102.998 Base-Backbone interact. energy: -0.004 local terms energy: -111.002848 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -29.302 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: 395 Temperature: 1.150000 Total energy: -292.422254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.422254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.523112 (E_RNA) where: Base-Base interactions energy: -194.186 where: short stacking energy: -101.877 Base-Backbone interact. energy: -0.383 local terms energy: -97.954585 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -26.862 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: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -284.552026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.552026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.622364 (E_RNA) where: Base-Base interactions energy: -192.551 where: short stacking energy: -90.324 Base-Backbone interact. energy: -0.282 local terms energy: -91.789058 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -22.517 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: 395 Temperature: 1.250000 Total energy: -321.546879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.546879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.734295 (E_RNA) where: Base-Base interactions energy: -224.478 where: short stacking energy: -103.329 Base-Backbone interact. energy: -0.021 local terms energy: -97.235806 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -28.342 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: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -255.979519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.979519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.012966 (E_RNA) where: Base-Base interactions energy: -171.744 where: short stacking energy: -78.597 Base-Backbone interact. energy: -0.163 local terms energy: -84.105991 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -16.860 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: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -289.542473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.542473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.638241 (E_RNA) where: Base-Base interactions energy: -196.931 where: short stacking energy: -85.442 Base-Backbone interact. energy: -0.381 local terms energy: -92.326516 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -23.726 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: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -361.347176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.347176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.597599 (E_RNA) where: Base-Base interactions energy: -248.870 where: short stacking energy: -124.542 Base-Backbone interact. energy: -0.202 local terms energy: -112.525549 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -29.318 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: 396 Temperature: 0.950000 Total energy: -361.369046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.369046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.412134 (E_RNA) where: Base-Base interactions energy: -252.204 where: short stacking energy: -111.232 Base-Backbone interact. energy: -0.026 local terms energy: -109.183063 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -31.093 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -352.872447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.872447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.313346 (E_RNA) where: Base-Base interactions energy: -239.275 where: short stacking energy: -110.025 Base-Backbone interact. energy: -0.019 local terms energy: -114.019206 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -30.577 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -327.320119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.320119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.512328 (E_RNA) where: Base-Base interactions energy: -221.001 where: short stacking energy: -97.215 Base-Backbone interact. energy: -0.215 local terms energy: -106.296765 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -28.447 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -293.087502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.087502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.163353 (E_RNA) where: Base-Base interactions energy: -197.056 where: short stacking energy: -103.304 Base-Backbone interact. energy: -0.104 local terms energy: -96.003589 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -24.164 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: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -328.614498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.614498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.774852 (E_RNA) where: Base-Base interactions energy: -222.229 where: short stacking energy: -107.405 Base-Backbone interact. energy: -0.326 local terms energy: -106.220737 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -28.044 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: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -335.650778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.650778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.917617 (E_RNA) where: Base-Base interactions energy: -227.616 where: short stacking energy: -99.471 Base-Backbone interact. energy: -0.160 local terms energy: -108.141739 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -29.652 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: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -267.666874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.666874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.666874 (E_RNA) where: Base-Base interactions energy: -187.187 where: short stacking energy: -79.343 Base-Backbone interact. energy: -1.071 local terms energy: -79.409212 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -17.631 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: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -279.396249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.396249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.693914 (E_RNA) where: Base-Base interactions energy: -189.290 where: short stacking energy: -90.414 Base-Backbone interact. energy: -0.298 local terms energy: -90.106766 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -22.516 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: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -254.184615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.184615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.451019 (E_RNA) where: Base-Base interactions energy: -175.189 where: short stacking energy: -82.763 Base-Backbone interact. energy: 0.153 local terms energy: -79.414270 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -16.591 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: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -356.183315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.183315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.213809 (E_RNA) where: Base-Base interactions energy: -246.045 where: short stacking energy: -121.496 Base-Backbone interact. energy: -0.046 local terms energy: -110.122474 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -33.140 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: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -345.462190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.462190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.614627 (E_RNA) where: Base-Base interactions energy: -230.272 where: short stacking energy: -109.193 Base-Backbone interact. energy: -0.017 local terms energy: -115.325867 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -31.737 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -355.928583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.928583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.042997 (E_RNA) where: Base-Base interactions energy: -244.361 where: short stacking energy: -117.859 Base-Backbone interact. energy: -0.003 local terms energy: -111.678598 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -31.786 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -339.310312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.310312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.385552 (E_RNA) where: Base-Base interactions energy: -236.839 where: short stacking energy: -119.842 Base-Backbone interact. energy: -0.009 local terms energy: -102.537416 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -33.224 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -294.051576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.051576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.178361 (E_RNA) where: Base-Base interactions energy: -194.684 where: short stacking energy: -95.234 Base-Backbone interact. energy: -0.002 local terms energy: -99.492677 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -24.089 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: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -312.986729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.986729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.040294 (E_RNA) where: Base-Base interactions energy: -212.572 where: short stacking energy: -99.923 Base-Backbone interact. energy: -0.543 local terms energy: -99.925408 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -26.051 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: 397 Temperature: 1.200000 Total energy: -286.614454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.614454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.729008 (E_RNA) where: Base-Base interactions energy: -198.429 where: short stacking energy: -88.497 Base-Backbone interact. energy: -0.091 local terms energy: -88.208819 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -6.725 tors. eta vs tors. theta energy: -25.746 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -278.021603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.021603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.363089 (E_RNA) where: Base-Base interactions energy: -189.940 where: short stacking energy: -92.552 Base-Backbone interact. energy: 1.231 local terms energy: -89.654153 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -18.180 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -298.536980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.536980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.636261 (E_RNA) where: Base-Base interactions energy: -206.007 where: short stacking energy: -93.584 Base-Backbone interact. energy: -0.755 local terms energy: -91.874404 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -27.879 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -266.010895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.010895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.051684 (E_RNA) where: Base-Base interactions energy: -178.461 where: short stacking energy: -84.637 Base-Backbone interact. energy: -0.122 local terms energy: -87.468089 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -22.160 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: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -367.466447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.466447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.663463 (E_RNA) where: Base-Base interactions energy: -245.410 where: short stacking energy: -118.765 Base-Backbone interact. energy: -0.291 local terms energy: -121.962075 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -30.954 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: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -345.047612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.047612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.324462 (E_RNA) where: Base-Base interactions energy: -244.560 where: short stacking energy: -113.180 Base-Backbone interact. energy: -0.246 local terms energy: -100.517867 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -25.156 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -355.136242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.136242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.290392 (E_RNA) where: Base-Base interactions energy: -242.357 where: short stacking energy: -116.740 Base-Backbone interact. energy: -0.046 local terms energy: -112.887081 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -33.598 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -334.881827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.881827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.908445 (E_RNA) where: Base-Base interactions energy: -220.720 where: short stacking energy: -106.711 Base-Backbone interact. energy: -0.114 local terms energy: -114.074059 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -31.387 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: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -300.057350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.057350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.160822 (E_RNA) where: Base-Base interactions energy: -197.039 where: short stacking energy: -86.253 Base-Backbone interact. energy: -0.117 local terms energy: -103.004644 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -22.143 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: 398 Temperature: 1.150000 Total energy: -304.550897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.550897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.698465 (E_RNA) where: Base-Base interactions energy: -198.514 where: short stacking energy: -91.302 Base-Backbone interact. energy: 0.301 local terms energy: -106.485753 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -25.547 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -283.564561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.564561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.683794 (E_RNA) where: Base-Base interactions energy: -186.439 where: short stacking energy: -89.585 Base-Backbone interact. energy: -0.393 local terms energy: -96.851855 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -20.315 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: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -296.647689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.647689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.647689 (E_RNA) where: Base-Base interactions energy: -201.401 where: short stacking energy: -98.098 Base-Backbone interact. energy: -0.005 local terms energy: -95.241232 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -25.820 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: 398 Temperature: 1.300000 Total energy: -278.636837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.636837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.711493 (E_RNA) where: Base-Base interactions energy: -190.104 where: short stacking energy: -77.983 Base-Backbone interact. energy: -0.255 local terms energy: -88.353003 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -17.294 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: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -250.632417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.632417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.801188 (E_RNA) where: Base-Base interactions energy: -175.592 where: short stacking energy: -82.961 Base-Backbone interact. energy: 2.934 local terms energy: -78.142480 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -12.185 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: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -350.097094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.097094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.278306 (E_RNA) where: Base-Base interactions energy: -234.594 where: short stacking energy: -115.608 Base-Backbone interact. energy: 0.027 local terms energy: -115.711955 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -30.105 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: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -361.757455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.757455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.791609 (E_RNA) where: Base-Base interactions energy: -246.273 where: short stacking energy: -118.594 Base-Backbone interact. energy: -0.010 local terms energy: -115.508907 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -32.449 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -349.494983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.494983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.499238 (E_RNA) where: Base-Base interactions energy: -237.521 where: short stacking energy: -114.705 Base-Backbone interact. energy: 1.219 local terms energy: -113.197303 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -33.195 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: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -349.582273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.582273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.893264 (E_RNA) where: Base-Base interactions energy: -229.292 where: short stacking energy: -112.284 Base-Backbone interact. energy: -0.024 local terms energy: -120.576899 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -32.054 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -307.966378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.966378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.018510 (E_RNA) where: Base-Base interactions energy: -208.647 where: short stacking energy: -101.466 Base-Backbone interact. energy: -0.087 local terms energy: -99.284652 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -23.160 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: 399 Temperature: 1.150000 Total energy: -309.476053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.476053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.483217 (E_RNA) where: Base-Base interactions energy: -215.476 where: short stacking energy: -92.298 Base-Backbone interact. energy: -0.479 local terms energy: -93.527768 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -27.542 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: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -324.894093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.894093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.976749 (E_RNA) where: Base-Base interactions energy: -227.346 where: short stacking energy: -110.155 Base-Backbone interact. energy: -0.100 local terms energy: -97.531042 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -29.223 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: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -283.395602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.395602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.612079 (E_RNA) where: Base-Base interactions energy: -195.834 where: short stacking energy: -88.597 Base-Backbone interact. energy: -0.150 local terms energy: -87.628024 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -26.649 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: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -289.957516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.957516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.268709 (E_RNA) where: Base-Base interactions energy: -188.881 where: short stacking energy: -78.370 Base-Backbone interact. energy: -0.084 local terms energy: -101.303619 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -25.442 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: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -267.539457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.539457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.977342 (E_RNA) where: Base-Base interactions energy: -184.276 where: short stacking energy: -80.832 Base-Backbone interact. energy: -0.143 local terms energy: -83.558500 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -15.066 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -19.220 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: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -371.900004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.900004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.285004 (E_RNA) where: Base-Base interactions energy: -248.066 where: short stacking energy: -122.327 Base-Backbone interact. energy: -0.001 local terms energy: -124.218437 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -32.487 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -351.414949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.414949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.520085 (E_RNA) where: Base-Base interactions energy: -235.972 where: short stacking energy: -113.749 Base-Backbone interact. energy: -0.080 local terms energy: -115.467759 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -31.825 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: 400 Temperature: 1.000000 Total energy: -346.825849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.825849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.085021 (E_RNA) where: Base-Base interactions energy: -241.783 where: short stacking energy: -114.586 Base-Backbone interact. energy: 1.725 local terms energy: -107.027173 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -31.861 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -341.831763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.831763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.923391 (E_RNA) where: Base-Base interactions energy: -228.022 where: short stacking energy: -104.126 Base-Backbone interact. energy: -0.024 local terms energy: -113.877959 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -30.919 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: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -322.755357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.755357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.982726 (E_RNA) where: Base-Base interactions energy: -220.181 where: short stacking energy: -104.442 Base-Backbone interact. energy: -0.042 local terms energy: -102.760154 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -28.447 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -319.175457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.175457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.265599 (E_RNA) where: Base-Base interactions energy: -214.768 where: short stacking energy: -98.639 Base-Backbone interact. energy: -0.139 local terms energy: -104.358551 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -28.631 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -324.278337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.278337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.572125 (E_RNA) where: Base-Base interactions energy: -225.879 where: short stacking energy: -108.952 Base-Backbone interact. energy: 2.060 local terms energy: -100.752867 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -30.397 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: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -286.374561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.374561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.394053 (E_RNA) where: Base-Base interactions energy: -192.341 where: short stacking energy: -86.450 Base-Backbone interact. energy: -0.037 local terms energy: -94.016176 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -22.960 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: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -269.742110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.742110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.788028 (E_RNA) where: Base-Base interactions energy: -187.640 where: short stacking energy: -86.613 Base-Backbone interact. energy: -0.011 local terms energy: -82.137515 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -5.125 tors. eta vs tors. theta energy: -24.556 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: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -278.812033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.812033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.906665 (E_RNA) where: Base-Base interactions energy: -196.149 where: short stacking energy: -90.763 Base-Backbone interact. energy: -0.677 local terms energy: -82.080429 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -25.093 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: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -367.026091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.026091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.315162 (E_RNA) where: Base-Base interactions energy: -246.640 where: short stacking energy: -123.782 Base-Backbone interact. energy: -0.004 local terms energy: -120.670942 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -34.325 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -347.023219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.023219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.360394 (E_RNA) where: Base-Base interactions energy: -231.906 where: short stacking energy: -116.292 Base-Backbone interact. energy: -0.094 local terms energy: -115.360385 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -31.740 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: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -348.161854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.161854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.228923 (E_RNA) where: Base-Base interactions energy: -230.170 where: short stacking energy: -113.927 Base-Backbone interact. energy: 2.138 local terms energy: -120.196270 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -32.632 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: 401 Temperature: 1.050000 Total energy: -338.892627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.892627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.336589 (E_RNA) where: Base-Base interactions energy: -232.198 where: short stacking energy: -112.526 Base-Backbone interact. energy: -0.300 local terms energy: -106.838125 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -28.644 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -335.522458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.522458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.616626 (E_RNA) where: Base-Base interactions energy: -232.298 where: short stacking energy: -107.641 Base-Backbone interact. energy: -0.176 local terms energy: -103.142928 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -24.112 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: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -341.133476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.133476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.253689 (E_RNA) where: Base-Base interactions energy: -230.522 where: short stacking energy: -115.974 Base-Backbone interact. energy: -0.276 local terms energy: -110.456034 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -36.527 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: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -330.241589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.241589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.477519 (E_RNA) where: Base-Base interactions energy: -236.568 where: short stacking energy: -114.495 Base-Backbone interact. energy: 1.533 local terms energy: -95.443202 where: bonds (distance) C4'-P energy: -10.356 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -33.109 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -281.413585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.413585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.547749 (E_RNA) where: Base-Base interactions energy: -193.655 where: short stacking energy: -94.997 Base-Backbone interact. energy: 0.825 local terms energy: -88.718151 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -23.723 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -270.451974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.451974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.664891 (E_RNA) where: Base-Base interactions energy: -176.914 where: short stacking energy: -76.870 Base-Backbone interact. energy: -0.160 local terms energy: -93.590425 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -23.884 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: 401 Temperature: 1.350000 Total energy: -272.006294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.006294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.188330 (E_RNA) where: Base-Base interactions energy: -190.800 where: short stacking energy: -86.362 Base-Backbone interact. energy: -0.160 local terms energy: -81.228535 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -19.281 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -352.916101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.916101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.015754 (E_RNA) where: Base-Base interactions energy: -238.545 where: short stacking energy: -110.721 Base-Backbone interact. energy: -0.014 local terms energy: -114.456578 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -26.125 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: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -357.953477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.953477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.973236 (E_RNA) where: Base-Base interactions energy: -238.315 where: short stacking energy: -118.934 Base-Backbone interact. energy: -0.005 local terms energy: -119.653632 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -347.078285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.078285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.273579 (E_RNA) where: Base-Base interactions energy: -234.407 where: short stacking energy: -109.321 Base-Backbone interact. energy: -0.068 local terms energy: -112.798065 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -30.135 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: 402 Temperature: 1.050000 Total energy: -340.574905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.574905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.690291 (E_RNA) where: Base-Base interactions energy: -238.921 where: short stacking energy: -100.181 Base-Backbone interact. energy: -0.107 local terms energy: -101.662410 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -25.064 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -323.032813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.032813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.139052 (E_RNA) where: Base-Base interactions energy: -214.840 where: short stacking energy: -99.080 Base-Backbone interact. energy: -0.168 local terms energy: -108.131256 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -27.072 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: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -314.924287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.924287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.169434 (E_RNA) where: Base-Base interactions energy: -218.152 where: short stacking energy: -99.276 Base-Backbone interact. energy: -0.057 local terms energy: -96.960837 where: bonds (distance) C4'-P energy: -11.778 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -27.500 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: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -283.153553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.153553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.166055 (E_RNA) where: Base-Base interactions energy: -191.613 where: short stacking energy: -90.780 Base-Backbone interact. energy: 2.248 local terms energy: -93.801008 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -20.486 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: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -306.533597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.533597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.668767 (E_RNA) where: Base-Base interactions energy: -208.539 where: short stacking energy: -95.516 Base-Backbone interact. energy: -0.099 local terms energy: -98.029909 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -27.039 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: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -260.866559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.866559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.378970 (E_RNA) where: Base-Base interactions energy: -166.027 where: short stacking energy: -76.834 Base-Backbone interact. energy: -0.125 local terms energy: -95.227402 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -20.222 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -266.978701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.978701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.048745 (E_RNA) where: Base-Base interactions energy: -182.823 where: short stacking energy: -81.854 Base-Backbone interact. energy: -0.536 local terms energy: -83.689340 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -19.791 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: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -359.680406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.680406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.807611 (E_RNA) where: Base-Base interactions energy: -244.569 where: short stacking energy: -122.018 Base-Backbone interact. energy: -0.007 local terms energy: -115.231735 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -31.762 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: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -352.727286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.727286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.797947 (E_RNA) where: Base-Base interactions energy: -234.938 where: short stacking energy: -109.977 Base-Backbone interact. energy: -0.017 local terms energy: -117.842670 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -33.577 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: 403 Temperature: 1.000000 Total energy: -341.405853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.405853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.424160 (E_RNA) where: Base-Base interactions energy: -228.774 where: short stacking energy: -118.472 Base-Backbone interact. energy: -0.019 local terms energy: -112.631841 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -32.344 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: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -344.262383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.262383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.335377 (E_RNA) where: Base-Base interactions energy: -231.139 where: short stacking energy: -112.060 Base-Backbone interact. energy: -0.251 local terms energy: -112.945088 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -30.680 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: 403 Temperature: 1.100000 Total energy: -321.426210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.426210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.045886 (E_RNA) where: Base-Base interactions energy: -217.268 where: short stacking energy: -100.815 Base-Backbone interact. energy: -0.012 local terms energy: -104.765969 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -30.878 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -287.556926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.556926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.599177 (E_RNA) where: Base-Base interactions energy: -188.626 where: short stacking energy: -93.063 Base-Backbone interact. energy: -0.115 local terms energy: -98.857717 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -25.425 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: 403 Temperature: 1.200000 Total energy: -316.593666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.593666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.060176 (E_RNA) where: Base-Base interactions energy: -211.653 where: short stacking energy: -100.682 Base-Backbone interact. energy: -0.024 local terms energy: -105.382664 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -30.123 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -287.829751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.829751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.833011 (E_RNA) where: Base-Base interactions energy: -193.370 where: short stacking energy: -89.561 Base-Backbone interact. energy: -0.977 local terms energy: -93.486285 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -19.216 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: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -276.390948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.390948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.533615 (E_RNA) where: Base-Base interactions energy: -190.873 where: short stacking energy: -80.210 Base-Backbone interact. energy: -0.125 local terms energy: -85.535020 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -15.618 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: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -275.076969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.076969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.157647 (E_RNA) where: Base-Base interactions energy: -201.014 where: short stacking energy: -87.833 Base-Backbone interact. energy: -0.259 local terms energy: -73.884489 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -4.744 tors. eta vs tors. theta energy: -22.278 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: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -364.482753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.482753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.484767 (E_RNA) where: Base-Base interactions energy: -244.197 where: short stacking energy: -119.481 Base-Backbone interact. energy: -0.008 local terms energy: -120.279540 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -33.868 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: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -360.786771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.786771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.413394 (E_RNA) where: Base-Base interactions energy: -239.973 where: short stacking energy: -119.934 Base-Backbone interact. energy: -0.172 local terms energy: -121.267844 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -33.829 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -336.877217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.877217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.893296 (E_RNA) where: Base-Base interactions energy: -229.756 where: short stacking energy: -106.475 Base-Backbone interact. energy: -0.138 local terms energy: -106.999261 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -26.891 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -349.500717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.500717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.730527 (E_RNA) where: Base-Base interactions energy: -230.330 where: short stacking energy: -113.248 Base-Backbone interact. energy: -0.041 local terms energy: -119.359673 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -30.443 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: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -338.859370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.859370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.939905 (E_RNA) where: Base-Base interactions energy: -231.553 where: short stacking energy: -111.647 Base-Backbone interact. energy: -0.043 local terms energy: -107.343522 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -297.186786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.186786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.338188 (E_RNA) where: Base-Base interactions energy: -203.955 where: short stacking energy: -99.897 Base-Backbone interact. energy: -0.031 local terms energy: -93.352196 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -26.389 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -296.900993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.900993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.154046 (E_RNA) where: Base-Base interactions energy: -195.556 where: short stacking energy: -97.639 Base-Backbone interact. energy: 0.025 local terms energy: -101.623356 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -26.763 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -297.287837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.287837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.789063 (E_RNA) where: Base-Base interactions energy: -202.844 where: short stacking energy: -91.733 Base-Backbone interact. energy: 0.863 local terms energy: -95.808092 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -25.740 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -296.307013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.307013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.646903 (E_RNA) where: Base-Base interactions energy: -202.272 where: short stacking energy: -79.913 Base-Backbone interact. energy: -0.551 local terms energy: -93.824341 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -21.070 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -251.562921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.562921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.266570 (E_RNA) where: Base-Base interactions energy: -172.573 where: short stacking energy: -84.974 Base-Backbone interact. energy: -0.229 local terms energy: -79.464463 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -15.295 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -357.790342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.790342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.984638 (E_RNA) where: Base-Base interactions energy: -241.420 where: short stacking energy: -111.300 Base-Backbone interact. energy: -0.019 local terms energy: -116.545292 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -32.016 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -351.364839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.364839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.575578 (E_RNA) where: Base-Base interactions energy: -238.435 where: short stacking energy: -115.559 Base-Backbone interact. energy: -0.053 local terms energy: -113.087737 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -28.068 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: 405 Temperature: 1.000000 Total energy: -344.362988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.362988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.454095 (E_RNA) where: Base-Base interactions energy: -236.562 where: short stacking energy: -112.321 Base-Backbone interact. energy: -0.208 local terms energy: -107.684148 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -32.949 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -340.345562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.345562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.536985 (E_RNA) where: Base-Base interactions energy: -227.576 where: short stacking energy: -115.773 Base-Backbone interact. energy: -0.026 local terms energy: -112.934776 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -35.016 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: 405 Temperature: 1.100000 Total energy: -331.529219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.529219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.692391 (E_RNA) where: Base-Base interactions energy: -231.372 where: short stacking energy: -108.148 Base-Backbone interact. energy: -0.061 local terms energy: -100.258933 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -12.616 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -30.115 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -300.575404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.575404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.658464 (E_RNA) where: Base-Base interactions energy: -197.745 where: short stacking energy: -100.675 Base-Backbone interact. energy: 0.576 local terms energy: -103.489783 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -28.701 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: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -324.054111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.054111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.072711 (E_RNA) where: Base-Base interactions energy: -226.192 where: short stacking energy: -97.866 Base-Backbone interact. energy: 0.219 local terms energy: -98.100263 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -27.452 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: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -289.542745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.542745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.799746 (E_RNA) where: Base-Base interactions energy: -193.797 where: short stacking energy: -80.760 Base-Backbone interact. energy: -0.294 local terms energy: -95.708503 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -22.185 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: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -270.906128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.906128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.024205 (E_RNA) where: Base-Base interactions energy: -187.549 where: short stacking energy: -91.521 Base-Backbone interact. energy: -0.234 local terms energy: -83.241845 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -19.414 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: 405 Temperature: 1.350000 Total energy: -268.791943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.791943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.058753 (E_RNA) where: Base-Base interactions energy: -181.659 where: short stacking energy: -90.489 Base-Backbone interact. energy: -0.086 local terms energy: -87.314146 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -22.235 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -366.454411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.454411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.585339 (E_RNA) where: Base-Base interactions energy: -251.558 where: short stacking energy: -121.665 Base-Backbone interact. energy: -0.404 local terms energy: -114.623395 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -31.506 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: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -350.517536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.517536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.517536 (E_RNA) where: Base-Base interactions energy: -236.508 where: short stacking energy: -113.224 Base-Backbone interact. energy: -0.031 local terms energy: -113.978015 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -30.906 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: 406 Temperature: 1.000000 Total energy: -350.294953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.294953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.297610 (E_RNA) where: Base-Base interactions energy: -242.284 where: short stacking energy: -119.745 Base-Backbone interact. energy: -0.001 local terms energy: -108.012160 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -35.166 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: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -350.922314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.922314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.942237 (E_RNA) where: Base-Base interactions energy: -238.131 where: short stacking energy: -109.603 Base-Backbone interact. energy: -0.261 local terms energy: -112.550213 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -27.143 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: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -322.509149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.509149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.770466 (E_RNA) where: Base-Base interactions energy: -228.670 where: short stacking energy: -112.990 Base-Backbone interact. energy: -0.137 local terms energy: -93.963299 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -29.225 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: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -284.501095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.501095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.792964 (E_RNA) where: Base-Base interactions energy: -185.976 where: short stacking energy: -93.084 Base-Backbone interact. energy: 1.843 local terms energy: -100.660685 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -20.657 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: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -304.085842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.085842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.111611 (E_RNA) where: Base-Base interactions energy: -208.884 where: short stacking energy: -93.803 Base-Backbone interact. energy: -0.187 local terms energy: -95.039858 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -24.672 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: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -311.040256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.040256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.088553 (E_RNA) where: Base-Base interactions energy: -216.057 where: short stacking energy: -97.628 Base-Backbone interact. energy: -0.214 local terms energy: -94.816893 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -22.824 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: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -273.557361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.557361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.100894 (E_RNA) where: Base-Base interactions energy: -181.323 where: short stacking energy: -84.787 Base-Backbone interact. energy: 0.123 local terms energy: -92.901011 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -23.518 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -265.794985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.794985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.198148 (E_RNA) where: Base-Base interactions energy: -175.458 where: short stacking energy: -72.286 Base-Backbone interact. energy: -0.151 local terms energy: -90.588559 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -19.599 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: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -356.429132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.429132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.468246 (E_RNA) where: Base-Base interactions energy: -244.105 where: short stacking energy: -111.713 Base-Backbone interact. energy: -0.227 local terms energy: -112.136240 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -31.822 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: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -358.126882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.126882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.240696 (E_RNA) where: Base-Base interactions energy: -244.626 where: short stacking energy: -115.861 Base-Backbone interact. energy: 0.830 local terms energy: -114.443923 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -30.834 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: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -345.019224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.019224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.443876 (E_RNA) where: Base-Base interactions energy: -234.192 where: short stacking energy: -114.467 Base-Backbone interact. energy: -0.793 local terms energy: -110.459692 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -31.503 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: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -342.237893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.237893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.570108 (E_RNA) where: Base-Base interactions energy: -231.452 where: short stacking energy: -113.334 Base-Backbone interact. energy: -0.008 local terms energy: -111.110443 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -35.131 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -332.717525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.717525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.843511 (E_RNA) where: Base-Base interactions energy: -225.884 where: short stacking energy: -108.079 Base-Backbone interact. energy: 0.573 local terms energy: -107.532285 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -29.258 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: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -325.568484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.568484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.755760 (E_RNA) where: Base-Base interactions energy: -224.486 where: short stacking energy: -105.911 Base-Backbone interact. energy: -0.009 local terms energy: -101.260444 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -28.363 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: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -277.697087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.697087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.838388 (E_RNA) where: Base-Base interactions energy: -181.942 where: short stacking energy: -81.406 Base-Backbone interact. energy: -0.125 local terms energy: -95.771812 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -21.822 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -278.783362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.783362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.804117 (E_RNA) where: Base-Base interactions energy: -181.294 where: short stacking energy: -87.396 Base-Backbone interact. energy: -0.327 local terms energy: -97.183317 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -23.395 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: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -295.319570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.319570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.528307 (E_RNA) where: Base-Base interactions energy: -209.643 where: short stacking energy: -97.354 Base-Backbone interact. energy: -0.025 local terms energy: -85.860226 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -23.669 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: 407 Temperature: 1.350000 Total energy: -267.809534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.809534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.190724 (E_RNA) where: Base-Base interactions energy: -178.630 where: short stacking energy: -77.469 Base-Backbone interact. energy: 1.518 local terms energy: -91.079205 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -16.159 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: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -369.981114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.981114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.043183 (E_RNA) where: Base-Base interactions energy: -260.698 where: short stacking energy: -119.930 Base-Backbone interact. energy: -0.007 local terms energy: -109.337731 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -31.261 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: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -349.368485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.368485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.407932 (E_RNA) where: Base-Base interactions energy: -236.735 where: short stacking energy: -111.147 Base-Backbone interact. energy: -0.426 local terms energy: -112.246799 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -30.581 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: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -345.332792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.332792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.748094 (E_RNA) where: Base-Base interactions energy: -233.770 where: short stacking energy: -113.454 Base-Backbone interact. energy: -0.122 local terms energy: -111.855871 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -33.491 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: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -341.406421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.406421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.489095 (E_RNA) where: Base-Base interactions energy: -234.427 where: short stacking energy: -111.257 Base-Backbone interact. energy: -0.018 local terms energy: -107.043521 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -31.684 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: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -326.406811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.406811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.469667 (E_RNA) where: Base-Base interactions energy: -218.789 where: short stacking energy: -96.194 Base-Backbone interact. energy: -0.116 local terms energy: -107.565478 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -29.040 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: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -326.799023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.799023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.389275 (E_RNA) where: Base-Base interactions energy: -230.898 where: short stacking energy: -106.621 Base-Backbone interact. energy: -0.093 local terms energy: -96.398120 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -29.260 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -310.590909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.590909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.661454 (E_RNA) where: Base-Base interactions energy: -203.759 where: short stacking energy: -91.166 Base-Backbone interact. energy: -0.010 local terms energy: -106.892635 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -28.100 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: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -282.538644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.538644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.602951 (E_RNA) where: Base-Base interactions energy: -191.566 where: short stacking energy: -89.201 Base-Backbone interact. energy: -1.318 local terms energy: -89.719504 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -21.537 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: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -259.890529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.890529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.113048 (E_RNA) where: Base-Base interactions energy: -175.580 where: short stacking energy: -71.545 Base-Backbone interact. energy: -1.369 local terms energy: -83.164397 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -13.677 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -18.701 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: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -269.328852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.328852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.394195 (E_RNA) where: Base-Base interactions energy: -184.127 where: short stacking energy: -81.725 Base-Backbone interact. energy: -0.619 local terms energy: -84.648036 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -13.757 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: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -370.340893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.340893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.663295 (E_RNA) where: Base-Base interactions energy: -246.152 where: short stacking energy: -122.681 Base-Backbone interact. energy: -0.032 local terms energy: -124.479768 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -34.924 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: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -349.200591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.200591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.825377 (E_RNA) where: Base-Base interactions energy: -237.203 where: short stacking energy: -113.618 Base-Backbone interact. energy: -0.006 local terms energy: -112.615984 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -357.766453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.766453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.164503 (E_RNA) where: Base-Base interactions energy: -234.760 where: short stacking energy: -114.440 Base-Backbone interact. energy: -0.309 local terms energy: -123.095205 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -33.919 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: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -342.161555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.161555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.282894 (E_RNA) where: Base-Base interactions energy: -230.042 where: short stacking energy: -112.811 Base-Backbone interact. energy: 1.606 local terms energy: -113.846764 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -32.040 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: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -333.080350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.080350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.388021 (E_RNA) where: Base-Base interactions energy: -217.063 where: short stacking energy: -102.323 Base-Backbone interact. energy: -0.293 local terms energy: -116.031614 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -33.579 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -319.372939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.372939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.435589 (E_RNA) where: Base-Base interactions energy: -217.457 where: short stacking energy: -93.653 Base-Backbone interact. energy: 0.282 local terms energy: -102.260797 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -22.693 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -292.342956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.342956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.559970 (E_RNA) where: Base-Base interactions energy: -194.283 where: short stacking energy: -90.875 Base-Backbone interact. energy: -0.048 local terms energy: -98.228975 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -19.187 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: 409 Temperature: 1.250000 Total energy: -268.544153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.544153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.559513 (E_RNA) where: Base-Base interactions energy: -180.577 where: short stacking energy: -74.808 Base-Backbone interact. energy: -0.217 local terms energy: -87.765637 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -20.936 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: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -257.219242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.219242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.293540 (E_RNA) where: Base-Base interactions energy: -161.640 where: short stacking energy: -65.732 Base-Backbone interact. energy: -0.175 local terms energy: -95.478072 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -14.174 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -266.703527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.703527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.767475 (E_RNA) where: Base-Base interactions energy: -180.811 where: short stacking energy: -79.863 Base-Backbone interact. energy: -0.388 local terms energy: -85.569137 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -21.606 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: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -372.166701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.166701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.288307 (E_RNA) where: Base-Base interactions energy: -244.551 where: short stacking energy: -120.348 Base-Backbone interact. energy: -0.015 local terms energy: -127.722493 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -341.792629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.792629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.855613 (E_RNA) where: Base-Base interactions energy: -230.482 where: short stacking energy: -111.015 Base-Backbone interact. energy: -0.146 local terms energy: -111.227975 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -30.868 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: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -345.467360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.467360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.713264 (E_RNA) where: Base-Base interactions energy: -233.776 where: short stacking energy: -106.571 Base-Backbone interact. energy: -0.013 local terms energy: -111.924039 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -29.611 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -344.520034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.520034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.737385 (E_RNA) where: Base-Base interactions energy: -234.378 where: short stacking energy: -115.559 Base-Backbone interact. energy: -0.003 local terms energy: -110.356967 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -31.951 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: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -332.406311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.406311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.551387 (E_RNA) where: Base-Base interactions energy: -225.403 where: short stacking energy: -107.557 Base-Backbone interact. energy: -0.301 local terms energy: -106.847361 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -28.134 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -321.035988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.035988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.189673 (E_RNA) where: Base-Base interactions energy: -219.535 where: short stacking energy: -104.956 Base-Backbone interact. energy: -0.343 local terms energy: -101.311556 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -12.916 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -33.171 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -290.566929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.566929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.754361 (E_RNA) where: Base-Base interactions energy: -205.685 where: short stacking energy: -91.386 Base-Backbone interact. energy: -0.164 local terms energy: -84.905701 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -19.047 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: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -293.832536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.832536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.991734 (E_RNA) where: Base-Base interactions energy: -202.821 where: short stacking energy: -93.374 Base-Backbone interact. energy: 0.612 local terms energy: -91.782600 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -23.356 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: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -272.241521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.241521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.335062 (E_RNA) where: Base-Base interactions energy: -183.732 where: short stacking energy: -83.003 Base-Backbone interact. energy: -0.153 local terms energy: -88.450385 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -16.428 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: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -264.215087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.215087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.293399 (E_RNA) where: Base-Base interactions energy: -179.287 where: short stacking energy: -82.305 Base-Backbone interact. energy: -0.435 local terms energy: -84.571234 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -17.364 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: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -353.989817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.989817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.066767 (E_RNA) where: Base-Base interactions energy: -239.587 where: short stacking energy: -113.240 Base-Backbone interact. energy: -0.082 local terms energy: -114.397802 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -35.939 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -351.789921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.789921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.842282 (E_RNA) where: Base-Base interactions energy: -245.930 where: short stacking energy: -121.992 Base-Backbone interact. energy: -0.113 local terms energy: -105.799583 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -35.111 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: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -334.772909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.772909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.775618 (E_RNA) where: Base-Base interactions energy: -235.565 where: short stacking energy: -102.537 Base-Backbone interact. energy: -0.012 local terms energy: -99.198643 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -23.785 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: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -329.796380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.796380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.080542 (E_RNA) where: Base-Base interactions energy: -221.148 where: short stacking energy: -105.612 Base-Backbone interact. energy: -0.178 local terms energy: -108.754263 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -28.628 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: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -335.214509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.214509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.407848 (E_RNA) where: Base-Base interactions energy: -228.098 where: short stacking energy: -108.118 Base-Backbone interact. energy: -0.234 local terms energy: -107.075982 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -27.447 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -295.481797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.481797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.346452 (E_RNA) where: Base-Base interactions energy: -202.264 where: short stacking energy: -91.394 Base-Backbone interact. energy: -0.010 local terms energy: -94.072397 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -22.383 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -289.368146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.368146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.463206 (E_RNA) where: Base-Base interactions energy: -188.526 where: short stacking energy: -92.453 Base-Backbone interact. energy: -0.093 local terms energy: -100.844555 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -24.127 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -267.213565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.213565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.813111 (E_RNA) where: Base-Base interactions energy: -182.881 where: short stacking energy: -83.820 Base-Backbone interact. energy: -0.231 local terms energy: -84.700693 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -22.026 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -295.582655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.582655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.911155 (E_RNA) where: Base-Base interactions energy: -207.370 where: short stacking energy: -93.446 Base-Backbone interact. energy: -0.149 local terms energy: -88.392169 where: bonds (distance) C4'-P energy: -9.371 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -23.332 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: 411 Temperature: 1.350000 Total energy: -261.183489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.183489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.283928 (E_RNA) where: Base-Base interactions energy: -173.482 where: short stacking energy: -85.637 Base-Backbone interact. energy: 0.015 local terms energy: -87.816545 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -12.034 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -21.553 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -358.870623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.870623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.077247 (E_RNA) where: Base-Base interactions energy: -246.556 where: short stacking energy: -119.131 Base-Backbone interact. energy: -0.035 local terms energy: -112.486138 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -35.754 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: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -345.748721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.748721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.820067 (E_RNA) where: Base-Base interactions energy: -235.210 where: short stacking energy: -106.242 Base-Backbone interact. energy: -0.258 local terms energy: -110.351982 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -28.859 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: 412 Temperature: 1.000000 Total energy: -343.532222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.532222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.589501 (E_RNA) where: Base-Base interactions energy: -239.596 where: short stacking energy: -110.991 Base-Backbone interact. energy: 1.344 local terms energy: -105.337574 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -28.453 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -328.358021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.358021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.670046 (E_RNA) where: Base-Base interactions energy: -223.820 where: short stacking energy: -101.691 Base-Backbone interact. energy: -0.038 local terms energy: -104.811591 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -26.684 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -329.922211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.922211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.989127 (E_RNA) where: Base-Base interactions energy: -222.755 where: short stacking energy: -102.162 Base-Backbone interact. energy: -0.273 local terms energy: -106.960555 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -28.159 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: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -281.856328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.856328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.856328 (E_RNA) where: Base-Base interactions energy: -193.928 where: short stacking energy: -89.625 Base-Backbone interact. energy: -0.002 local terms energy: -87.926625 where: bonds (distance) C4'-P energy: -11.601 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -22.215 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: 412 Temperature: 1.200000 Total energy: -282.266099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.266099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.454340 (E_RNA) where: Base-Base interactions energy: -186.802 where: short stacking energy: -90.383 Base-Backbone interact. energy: -0.252 local terms energy: -95.400601 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -24.015 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -286.242702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.242702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.283446 (E_RNA) where: Base-Base interactions energy: -194.002 where: short stacking energy: -86.682 Base-Backbone interact. energy: -0.143 local terms energy: -92.138434 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -23.849 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: 412 Temperature: 1.300000 Total energy: -291.217408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.217408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.358979 (E_RNA) where: Base-Base interactions energy: -196.713 where: short stacking energy: -84.324 Base-Backbone interact. energy: -0.055 local terms energy: -94.590776 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -25.943 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: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -271.343794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.343794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.469121 (E_RNA) where: Base-Base interactions energy: -188.130 where: short stacking energy: -82.609 Base-Backbone interact. energy: 0.343 local terms energy: -83.682255 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -19.892 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -360.980959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.980959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.290418 (E_RNA) where: Base-Base interactions energy: -241.713 where: short stacking energy: -117.669 Base-Backbone interact. energy: -0.274 local terms energy: -119.303201 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -30.707 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -346.871054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.871054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.025211 (E_RNA) where: Base-Base interactions energy: -226.315 where: short stacking energy: -114.634 Base-Backbone interact. energy: -0.055 local terms energy: -120.654932 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -33.127 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -336.787419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.787419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.233747 (E_RNA) where: Base-Base interactions energy: -222.082 where: short stacking energy: -110.969 Base-Backbone interact. energy: -0.001 local terms energy: -115.150758 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -31.081 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -335.718890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.718890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.880190 (E_RNA) where: Base-Base interactions energy: -223.888 where: short stacking energy: -105.194 Base-Backbone interact. energy: -0.088 local terms energy: -111.903887 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -30.050 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: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -331.525007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.525007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.618433 (E_RNA) where: Base-Base interactions energy: -230.675 where: short stacking energy: -109.771 Base-Backbone interact. energy: -0.066 local terms energy: -100.876900 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -31.151 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: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -318.269666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.269666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.594726 (E_RNA) where: Base-Base interactions energy: -225.106 where: short stacking energy: -98.886 Base-Backbone interact. energy: -0.074 local terms energy: -93.414592 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -27.846 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: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -274.361806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.361806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.369238 (E_RNA) where: Base-Base interactions energy: -192.379 where: short stacking energy: -87.567 Base-Backbone interact. energy: 0.629 local terms energy: -82.618611 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -16.564 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: 413 Temperature: 1.250000 Total energy: -285.428151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.428151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.520231 (E_RNA) where: Base-Base interactions energy: -202.483 where: short stacking energy: -91.849 Base-Backbone interact. energy: -0.449 local terms energy: -82.588126 where: bonds (distance) C4'-P energy: -6.484 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -24.793 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -312.977215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.977215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.034149 (E_RNA) where: Base-Base interactions energy: -212.221 where: short stacking energy: -98.397 Base-Backbone interact. energy: -0.037 local terms energy: -100.776213 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -30.460 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: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -272.015410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.015410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.081531 (E_RNA) where: Base-Base interactions energy: -199.185 where: short stacking energy: -91.559 Base-Backbone interact. energy: -0.652 local terms energy: -72.244478 where: bonds (distance) C4'-P energy: -9.030 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -22.169 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: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -355.514425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.514425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.683404 (E_RNA) where: Base-Base interactions energy: -238.449 where: short stacking energy: -114.241 Base-Backbone interact. energy: 1.989 local terms energy: -119.222667 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -33.281 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: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -348.022288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.022288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.271881 (E_RNA) where: Base-Base interactions energy: -236.880 where: short stacking energy: -119.211 Base-Backbone interact. energy: 0.000 local terms energy: -111.392124 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -30.701 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -346.800871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.800871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.892999 (E_RNA) where: Base-Base interactions energy: -235.782 where: short stacking energy: -105.506 Base-Backbone interact. energy: -0.023 local terms energy: -111.087489 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -27.432 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: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -338.432678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.432678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.432678 (E_RNA) where: Base-Base interactions energy: -226.430 where: short stacking energy: -103.209 Base-Backbone interact. energy: -0.004 local terms energy: -111.998716 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -31.072 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: 414 Temperature: 1.100000 Total energy: -339.583000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.583000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.839506 (E_RNA) where: Base-Base interactions energy: -229.999 where: short stacking energy: -115.536 Base-Backbone interact. energy: -0.054 local terms energy: -109.786841 where: bonds (distance) C4'-P energy: -11.326 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -33.241 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -324.228396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.228396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.521366 (E_RNA) where: Base-Base interactions energy: -225.701 where: short stacking energy: -95.846 Base-Backbone interact. energy: -0.416 local terms energy: -98.404256 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -22.649 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: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -287.532256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.532256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.734386 (E_RNA) where: Base-Base interactions energy: -199.366 where: short stacking energy: -88.459 Base-Backbone interact. energy: -0.250 local terms energy: -88.118689 where: bonds (distance) C4'-P energy: -9.993 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -20.775 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -279.798027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.798027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.303423 (E_RNA) where: Base-Base interactions energy: -187.776 where: short stacking energy: -96.106 Base-Backbone interact. energy: -0.061 local terms energy: -92.466608 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -24.004 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -269.944551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.944551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.025234 (E_RNA) where: Base-Base interactions energy: -180.455 where: short stacking energy: -76.830 Base-Backbone interact. energy: -0.203 local terms energy: -89.367605 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -18.603 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: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -274.356708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.356708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.385757 (E_RNA) where: Base-Base interactions energy: -179.069 where: short stacking energy: -88.047 Base-Backbone interact. energy: -0.080 local terms energy: -95.236847 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -20.094 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: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -355.759252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.759252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.992210 (E_RNA) where: Base-Base interactions energy: -241.292 where: short stacking energy: -121.746 Base-Backbone interact. energy: -0.003 local terms energy: -114.696944 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -31.482 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -355.272346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.272346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.353134 (E_RNA) where: Base-Base interactions energy: -237.556 where: short stacking energy: -118.184 Base-Backbone interact. energy: -0.016 local terms energy: -117.780641 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -361.390322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.390322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.547650 (E_RNA) where: Base-Base interactions energy: -243.042 where: short stacking energy: -120.476 Base-Backbone interact. energy: -0.014 local terms energy: -118.491376 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -33.834 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: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -338.015405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.015405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.365310 (E_RNA) where: Base-Base interactions energy: -232.105 where: short stacking energy: -103.066 Base-Backbone interact. energy: -0.082 local terms energy: -106.178640 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -25.891 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -330.654190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.654190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.844878 (E_RNA) where: Base-Base interactions energy: -219.813 where: short stacking energy: -102.517 Base-Backbone interact. energy: -0.658 local terms energy: -110.373933 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -29.311 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: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -314.004405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.004405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.073957 (E_RNA) where: Base-Base interactions energy: -208.339 where: short stacking energy: -91.585 Base-Backbone interact. energy: -0.291 local terms energy: -105.444011 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -26.650 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: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -278.114370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.114370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.180306 (E_RNA) where: Base-Base interactions energy: -190.464 where: short stacking energy: -87.735 Base-Backbone interact. energy: -0.010 local terms energy: -87.706138 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -23.149 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: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -269.253679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.253679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.288169 (E_RNA) where: Base-Base interactions energy: -187.822 where: short stacking energy: -83.232 Base-Backbone interact. energy: -0.045 local terms energy: -81.421388 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -21.966 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: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -279.431129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.431129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.697626 (E_RNA) where: Base-Base interactions energy: -193.302 where: short stacking energy: -83.045 Base-Backbone interact. energy: -0.092 local terms energy: -86.302815 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -22.057 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -255.504816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.504816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.314221 (E_RNA) where: Base-Base interactions energy: -168.705 where: short stacking energy: -78.713 Base-Backbone interact. energy: -0.791 local terms energy: -86.817811 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -16.658 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -362.331394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.331394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.357332 (E_RNA) where: Base-Base interactions energy: -244.116 where: short stacking energy: -117.357 Base-Backbone interact. energy: -0.091 local terms energy: -118.150749 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -31.496 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: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -354.587909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.587909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.653382 (E_RNA) where: Base-Base interactions energy: -241.682 where: short stacking energy: -115.888 Base-Backbone interact. energy: -0.007 local terms energy: -112.964100 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -31.215 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: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -348.324798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.324798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.415470 (E_RNA) where: Base-Base interactions energy: -239.127 where: short stacking energy: -111.679 Base-Backbone interact. energy: -0.043 local terms energy: -109.244873 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -32.702 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -344.367634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.367634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.528115 (E_RNA) where: Base-Base interactions energy: -239.569 where: short stacking energy: -112.086 Base-Backbone interact. energy: -0.001 local terms energy: -104.957387 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -31.217 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: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -338.975588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.975588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.337645 (E_RNA) where: Base-Base interactions energy: -224.390 where: short stacking energy: -110.222 Base-Backbone interact. energy: -0.002 local terms energy: -114.945174 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -31.655 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -306.828916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.828916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.914834 (E_RNA) where: Base-Base interactions energy: -211.090 where: short stacking energy: -95.107 Base-Backbone interact. energy: -0.133 local terms energy: -95.691623 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -23.126 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: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -286.522976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.522976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.522976 (E_RNA) where: Base-Base interactions energy: -188.500 where: short stacking energy: -84.271 Base-Backbone interact. energy: -0.125 local terms energy: -97.897666 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -24.880 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: 416 Temperature: 1.250000 Total energy: -287.796858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.796858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.234484 (E_RNA) where: Base-Base interactions energy: -197.879 where: short stacking energy: -88.195 Base-Backbone interact. energy: -0.034 local terms energy: -90.321550 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -20.817 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -275.135828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.135828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.187420 (E_RNA) where: Base-Base interactions energy: -178.854 where: short stacking energy: -85.755 Base-Backbone interact. energy: -0.006 local terms energy: -96.328176 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -22.068 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: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -280.050659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.050659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.075267 (E_RNA) where: Base-Base interactions energy: -186.554 where: short stacking energy: -76.117 Base-Backbone interact. energy: -0.120 local terms energy: -93.401546 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -18.720 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: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -356.661648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.661648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.694615 (E_RNA) where: Base-Base interactions energy: -247.516 where: short stacking energy: -117.961 Base-Backbone interact. energy: -0.017 local terms energy: -109.161032 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -32.396 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -365.155641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.155641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.184366 (E_RNA) where: Base-Base interactions energy: -242.242 where: short stacking energy: -115.818 Base-Backbone interact. energy: -0.021 local terms energy: -122.921559 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -33.500 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -343.487957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.487957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.599885 (E_RNA) where: Base-Base interactions energy: -234.547 where: short stacking energy: -116.585 Base-Backbone interact. energy: -0.056 local terms energy: -108.996837 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -32.440 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: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -330.794925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.794925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.863881 (E_RNA) where: Base-Base interactions energy: -230.962 where: short stacking energy: -112.520 Base-Backbone interact. energy: -0.158 local terms energy: -99.743328 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -24.634 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: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -327.677278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.677278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.920308 (E_RNA) where: Base-Base interactions energy: -227.456 where: short stacking energy: -107.744 Base-Backbone interact. energy: -0.006 local terms energy: -100.458305 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -24.825 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -327.395856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.395856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.578094 (E_RNA) where: Base-Base interactions energy: -222.974 where: short stacking energy: -108.945 Base-Backbone interact. energy: 1.960 local terms energy: -106.563851 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -29.746 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: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -307.902047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.902047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.185995 (E_RNA) where: Base-Base interactions energy: -210.526 where: short stacking energy: -96.043 Base-Backbone interact. energy: -0.129 local terms energy: -97.530534 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -27.860 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: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -269.782710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.782710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.915101 (E_RNA) where: Base-Base interactions energy: -174.253 where: short stacking energy: -78.181 Base-Backbone interact. energy: -0.381 local terms energy: -95.281289 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -18.639 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -263.841857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.841857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.965386 (E_RNA) where: Base-Base interactions energy: -174.207 where: short stacking energy: -74.365 Base-Backbone interact. energy: 0.556 local terms energy: -90.313522 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -15.823 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: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -250.912482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.912482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.984143 (E_RNA) where: Base-Base interactions energy: -171.148 where: short stacking energy: -78.696 Base-Backbone interact. energy: -0.223 local terms energy: -79.613310 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -16.662 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: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -362.642084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.642084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.768918 (E_RNA) where: Base-Base interactions energy: -244.559 where: short stacking energy: -120.899 Base-Backbone interact. energy: -0.007 local terms energy: -118.202481 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -33.751 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: 418 Temperature: 0.950000 Total energy: -353.307186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.307186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.570398 (E_RNA) where: Base-Base interactions energy: -244.438 where: short stacking energy: -117.437 Base-Backbone interact. energy: -0.000 local terms energy: -109.131770 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -31.328 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: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -344.711316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.711316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.751889 (E_RNA) where: Base-Base interactions energy: -237.087 where: short stacking energy: -101.768 Base-Backbone interact. energy: -0.339 local terms energy: -107.325692 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -25.205 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -335.707708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.707708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.726839 (E_RNA) where: Base-Base interactions energy: -228.781 where: short stacking energy: -94.180 Base-Backbone interact. energy: 0.799 local terms energy: -107.744383 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -24.612 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: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -334.598982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.598982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.598982 (E_RNA) where: Base-Base interactions energy: -231.413 where: short stacking energy: -107.363 Base-Backbone interact. energy: -0.030 local terms energy: -103.155958 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -24.596 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -324.883340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.883340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.957377 (E_RNA) where: Base-Base interactions energy: -219.304 where: short stacking energy: -103.835 Base-Backbone interact. energy: -0.072 local terms energy: -105.581043 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -28.617 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -308.159894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.159894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.275095 (E_RNA) where: Base-Base interactions energy: -208.400 where: short stacking energy: -89.428 Base-Backbone interact. energy: -0.331 local terms energy: -99.544488 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -21.684 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: 418 Temperature: 1.250000 Total energy: -303.888250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.888250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.971405 (E_RNA) where: Base-Base interactions energy: -209.219 where: short stacking energy: -99.857 Base-Backbone interact. energy: 0.232 local terms energy: -94.983662 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -26.280 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: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -279.309119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.309119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.342177 (E_RNA) where: Base-Base interactions energy: -181.900 where: short stacking energy: -79.135 Base-Backbone interact. energy: 0.269 local terms energy: -97.710968 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -19.374 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: 418 Temperature: 1.350000 Total energy: -258.962879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.962879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.993773 (E_RNA) where: Base-Base interactions energy: -177.021 where: short stacking energy: -84.774 Base-Backbone interact. energy: -0.182 local terms energy: -81.790948 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -22.357 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: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -366.016924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.016924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.133143 (E_RNA) where: Base-Base interactions energy: -245.358 where: short stacking energy: -116.281 Base-Backbone interact. energy: -0.062 local terms energy: -120.713380 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -357.232738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.232738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.248051 (E_RNA) where: Base-Base interactions energy: -244.254 where: short stacking energy: -121.160 Base-Backbone interact. energy: -0.004 local terms energy: -112.989923 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -29.983 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -359.009072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.009072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.217559 (E_RNA) where: Base-Base interactions energy: -247.514 where: short stacking energy: -119.784 Base-Backbone interact. energy: -0.001 local terms energy: -111.702927 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -35.892 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: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -333.007368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.007368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.424709 (E_RNA) where: Base-Base interactions energy: -222.615 where: short stacking energy: -101.432 Base-Backbone interact. energy: 1.430 local terms energy: -112.239960 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -26.810 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: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -329.989060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.989060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.849339 (E_RNA) where: Base-Base interactions energy: -224.464 where: short stacking energy: -109.516 Base-Backbone interact. energy: -0.960 local terms energy: -105.425629 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -29.555 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -310.969689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.969689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.016545 (E_RNA) where: Base-Base interactions energy: -213.009 where: short stacking energy: -97.353 Base-Backbone interact. energy: -0.363 local terms energy: -97.644413 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -22.371 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: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -304.190545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.190545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.190545 (E_RNA) where: Base-Base interactions energy: -217.357 where: short stacking energy: -93.264 Base-Backbone interact. energy: -0.051 local terms energy: -86.781861 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -18.256 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: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -299.874334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.874334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.991533 (E_RNA) where: Base-Base interactions energy: -198.319 where: short stacking energy: -91.017 Base-Backbone interact. energy: -0.126 local terms energy: -101.546630 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -29.059 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: 419 Temperature: 1.300000 Total energy: -281.609879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.609879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.710458 (E_RNA) where: Base-Base interactions energy: -188.865 where: short stacking energy: -84.931 Base-Backbone interact. energy: -0.037 local terms energy: -92.808675 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -22.404 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: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -279.998704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.998704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.103216 (E_RNA) where: Base-Base interactions energy: -184.936 where: short stacking energy: -89.653 Base-Backbone interact. energy: -0.085 local terms energy: -95.081751 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -23.227 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: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -358.007418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.007418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.178812 (E_RNA) where: Base-Base interactions energy: -238.487 where: short stacking energy: -116.462 Base-Backbone interact. energy: -0.004 local terms energy: -119.688344 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -34.099 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: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -352.637830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.637830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.788233 (E_RNA) where: Base-Base interactions energy: -241.361 where: short stacking energy: -100.035 Base-Backbone interact. energy: -0.188 local terms energy: -111.239730 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -28.763 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: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -348.360588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.360588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.515548 (E_RNA) where: Base-Base interactions energy: -239.724 where: short stacking energy: -114.857 Base-Backbone interact. energy: -0.014 local terms energy: -108.778322 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -31.527 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: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -335.058584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.058584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.313218 (E_RNA) where: Base-Base interactions energy: -233.219 where: short stacking energy: -104.857 Base-Backbone interact. energy: -0.168 local terms energy: -101.926549 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -27.201 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -333.519036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.519036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.585241 (E_RNA) where: Base-Base interactions energy: -226.910 where: short stacking energy: -100.469 Base-Backbone interact. energy: -0.070 local terms energy: -106.605688 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -25.952 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -285.009775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.009775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.097812 (E_RNA) where: Base-Base interactions energy: -184.691 where: short stacking energy: -82.995 Base-Backbone interact. energy: -0.181 local terms energy: -100.225936 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -18.395 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -330.850178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.850178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.424149 (E_RNA) where: Base-Base interactions energy: -229.173 where: short stacking energy: -114.872 Base-Backbone interact. energy: -0.002 local terms energy: -102.248352 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -30.589 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: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -290.935285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.935285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.067560 (E_RNA) where: Base-Base interactions energy: -194.127 where: short stacking energy: -86.092 Base-Backbone interact. energy: 0.751 local terms energy: -97.692254 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -262.050815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.050815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.082394 (E_RNA) where: Base-Base interactions energy: -168.524 where: short stacking energy: -65.382 Base-Backbone interact. energy: -1.218 local terms energy: -92.340760 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -19.481 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: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -275.962567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.962567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.221582 (E_RNA) where: Base-Base interactions energy: -180.888 where: short stacking energy: -91.113 Base-Backbone interact. energy: -0.778 local terms energy: -94.556313 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -27.600 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: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -355.100492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.100492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.259745 (E_RNA) where: Base-Base interactions energy: -246.469 where: short stacking energy: -110.679 Base-Backbone interact. energy: -0.290 local terms energy: -108.500522 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -25.108 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: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -350.063607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.063607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.399865 (E_RNA) where: Base-Base interactions energy: -236.746 where: short stacking energy: -111.904 Base-Backbone interact. energy: -0.224 local terms energy: -113.429492 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -31.551 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -319.363600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.363600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.611954 (E_RNA) where: Base-Base interactions energy: -213.097 where: short stacking energy: -107.538 Base-Backbone interact. energy: -0.021 local terms energy: -106.493774 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -339.139440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.139440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.141715 (E_RNA) where: Base-Base interactions energy: -230.945 where: short stacking energy: -105.075 Base-Backbone interact. energy: 0.563 local terms energy: -108.759395 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -26.996 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: 421 Temperature: 1.100000 Total energy: -339.118588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.118588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.217075 (E_RNA) where: Base-Base interactions energy: -233.473 where: short stacking energy: -101.202 Base-Backbone interact. energy: -0.036 local terms energy: -105.708282 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -29.301 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: 421 Temperature: 1.150000 Total energy: -312.611758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.611758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.767711 (E_RNA) where: Base-Base interactions energy: -205.758 where: short stacking energy: -101.508 Base-Backbone interact. energy: 0.047 local terms energy: -107.056211 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -31.832 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: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -289.085724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.085724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.260060 (E_RNA) where: Base-Base interactions energy: -198.060 where: short stacking energy: -102.256 Base-Backbone interact. energy: -0.244 local terms energy: -90.956407 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -26.590 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: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -322.594619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.594619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.895562 (E_RNA) where: Base-Base interactions energy: -215.068 where: short stacking energy: -104.465 Base-Backbone interact. energy: -0.006 local terms energy: -107.821896 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -33.291 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: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -273.540598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.540598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.658499 (E_RNA) where: Base-Base interactions energy: -179.815 where: short stacking energy: -75.894 Base-Backbone interact. energy: -0.738 local terms energy: -93.105896 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -23.108 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: 421 Temperature: 1.350000 Total energy: -263.725984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.725984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.808292 (E_RNA) where: Base-Base interactions energy: -174.573 where: short stacking energy: -70.251 Base-Backbone interact. energy: 0.512 local terms energy: -89.747454 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -16.178 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: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -361.509245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.509245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.543932 (E_RNA) where: Base-Base interactions energy: -242.163 where: short stacking energy: -117.108 Base-Backbone interact. energy: -0.002 local terms energy: -119.378615 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -35.494 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: 422 Temperature: 0.950000 Total energy: -358.384542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.384542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.455246 (E_RNA) where: Base-Base interactions energy: -247.768 where: short stacking energy: -124.918 Base-Backbone interact. energy: -0.000 local terms energy: -110.686978 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -34.661 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: 422 Temperature: 1.000000 Total energy: -343.105130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.105130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.105130 (E_RNA) where: Base-Base interactions energy: -233.693 where: short stacking energy: -109.802 Base-Backbone interact. energy: -0.178 local terms energy: -109.234345 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -27.545 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: 422 Temperature: 1.050000 Total energy: -327.113432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.113432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.439866 (E_RNA) where: Base-Base interactions energy: -227.554 where: short stacking energy: -101.258 Base-Backbone interact. energy: -0.222 local terms energy: -99.664020 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -26.674 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: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -337.008003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.008003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.357635 (E_RNA) where: Base-Base interactions energy: -230.499 where: short stacking energy: -105.784 Base-Backbone interact. energy: -0.015 local terms energy: -106.843653 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -28.421 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: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -331.445508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.445508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.746170 (E_RNA) where: Base-Base interactions energy: -229.758 where: short stacking energy: -100.913 Base-Backbone interact. energy: -0.333 local terms energy: -101.655591 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -15.249 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -26.824 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -319.560747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.560747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.722934 (E_RNA) where: Base-Base interactions energy: -217.746 where: short stacking energy: -97.881 Base-Backbone interact. energy: -0.090 local terms energy: -101.886122 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -28.868 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: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -284.146998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.146998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.463266 (E_RNA) where: Base-Base interactions energy: -188.865 where: short stacking energy: -92.692 Base-Backbone interact. energy: -0.331 local terms energy: -95.267022 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -25.970 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -285.558104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.558104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.114491 (E_RNA) where: Base-Base interactions energy: -197.454 where: short stacking energy: -91.982 Base-Backbone interact. energy: 3.468 local terms energy: -92.128422 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -23.954 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -266.044857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.044857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.160471 (E_RNA) where: Base-Base interactions energy: -172.400 where: short stacking energy: -78.852 Base-Backbone interact. energy: -0.028 local terms energy: -93.732708 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -22.297 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -371.692128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.692128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.696846 (E_RNA) where: Base-Base interactions energy: -248.451 where: short stacking energy: -127.430 Base-Backbone interact. energy: -0.019 local terms energy: -123.226768 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -34.740 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: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -356.544134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.544134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.888362 (E_RNA) where: Base-Base interactions energy: -242.526 where: short stacking energy: -111.974 Base-Backbone interact. energy: -0.105 local terms energy: -114.257128 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -31.767 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: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -348.950015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.950015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.163086 (E_RNA) where: Base-Base interactions energy: -238.156 where: short stacking energy: -115.432 Base-Backbone interact. energy: -0.239 local terms energy: -110.767773 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -33.868 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -340.790955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.790955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.953184 (E_RNA) where: Base-Base interactions energy: -231.838 where: short stacking energy: -113.530 Base-Backbone interact. energy: -0.180 local terms energy: -108.935741 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -30.760 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -322.720244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.720244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.817294 (E_RNA) where: Base-Base interactions energy: -220.667 where: short stacking energy: -98.593 Base-Backbone interact. energy: 0.005 local terms energy: -102.155217 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -28.290 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -337.078120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.078120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.386940 (E_RNA) where: Base-Base interactions energy: -232.035 where: short stacking energy: -111.737 Base-Backbone interact. energy: -0.429 local terms energy: -104.922528 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -30.274 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: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -321.137588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.137588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.331081 (E_RNA) where: Base-Base interactions energy: -216.112 where: short stacking energy: -89.353 Base-Backbone interact. energy: -0.007 local terms energy: -105.211828 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -28.597 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: 423 Temperature: 1.250000 Total energy: -297.156238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.156238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.366164 (E_RNA) where: Base-Base interactions energy: -213.129 where: short stacking energy: -90.153 Base-Backbone interact. energy: -0.210 local terms energy: -84.027344 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -23.570 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: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -277.324290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.324290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.444731 (E_RNA) where: Base-Base interactions energy: -188.027 where: short stacking energy: -78.483 Base-Backbone interact. energy: -0.416 local terms energy: -89.001365 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -16.094 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: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -256.149266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.149266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.395091 (E_RNA) where: Base-Base interactions energy: -179.169 where: short stacking energy: -75.881 Base-Backbone interact. energy: -0.247 local terms energy: -76.979254 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -12.900 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -15.642 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: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -355.374782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.374782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.450783 (E_RNA) where: Base-Base interactions energy: -246.086 where: short stacking energy: -118.259 Base-Backbone interact. energy: -0.030 local terms energy: -109.335406 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -30.794 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: 424 Temperature: 0.950000 Total energy: -358.053503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.053503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.471379 (E_RNA) where: Base-Base interactions energy: -248.293 where: short stacking energy: -114.783 Base-Backbone interact. energy: -0.049 local terms energy: -110.129876 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -33.194 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -344.479702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.479702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.668787 (E_RNA) where: Base-Base interactions energy: -239.720 where: short stacking energy: -116.872 Base-Backbone interact. energy: -0.005 local terms energy: -104.943369 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -29.049 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: 424 Temperature: 1.050000 Total energy: -345.096218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.096218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.222513 (E_RNA) where: Base-Base interactions energy: -244.301 where: short stacking energy: -118.577 Base-Backbone interact. energy: -0.005 local terms energy: -100.916393 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -31.909 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -329.939146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.939146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.396833 (E_RNA) where: Base-Base interactions energy: -232.387 where: short stacking energy: -108.812 Base-Backbone interact. energy: -0.504 local terms energy: -97.505959 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -13.373 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -32.475 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -313.621309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.621309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.939125 (E_RNA) where: Base-Base interactions energy: -214.759 where: short stacking energy: -102.934 Base-Backbone interact. energy: -0.085 local terms energy: -99.095059 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -30.136 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -319.241024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.241024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.258364 (E_RNA) where: Base-Base interactions energy: -216.995 where: short stacking energy: -100.901 Base-Backbone interact. energy: -0.662 local terms energy: -101.601068 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -27.390 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: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -296.584107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.584107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.606160 (E_RNA) where: Base-Base interactions energy: -194.988 where: short stacking energy: -87.716 Base-Backbone interact. energy: -0.012 local terms energy: -101.606486 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -23.331 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: 424 Temperature: 1.300000 Total energy: -279.604776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.604776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.624166 (E_RNA) where: Base-Base interactions energy: -183.547 where: short stacking energy: -80.315 Base-Backbone interact. energy: -0.059 local terms energy: -96.017384 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -18.621 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: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -279.619507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.619507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.707239 (E_RNA) where: Base-Base interactions energy: -184.536 where: short stacking energy: -87.585 Base-Backbone interact. energy: -0.497 local terms energy: -94.674404 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -22.498 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: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -366.527151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.527151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.763250 (E_RNA) where: Base-Base interactions energy: -247.737 where: short stacking energy: -121.193 Base-Backbone interact. energy: -0.002 local terms energy: -119.023879 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -35.773 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -360.397048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.397048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.709834 (E_RNA) where: Base-Base interactions energy: -245.039 where: short stacking energy: -114.211 Base-Backbone interact. energy: -0.018 local terms energy: -115.653201 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -32.052 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: 425 Temperature: 1.000000 Total energy: -350.359672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.359672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.532176 (E_RNA) where: Base-Base interactions energy: -243.684 where: short stacking energy: -118.180 Base-Backbone interact. energy: -0.955 local terms energy: -105.892451 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -31.742 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -345.801264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.801264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.997340 (E_RNA) where: Base-Base interactions energy: -235.876 where: short stacking energy: -108.211 Base-Backbone interact. energy: -0.146 local terms energy: -109.975207 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -28.873 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -321.894745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.894745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.926273 (E_RNA) where: Base-Base interactions energy: -224.365 where: short stacking energy: -105.814 Base-Backbone interact. energy: -0.017 local terms energy: -97.544356 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -27.181 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: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -318.898540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.898540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.114513 (E_RNA) where: Base-Base interactions energy: -213.210 where: short stacking energy: -94.106 Base-Backbone interact. energy: -0.069 local terms energy: -105.835839 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -22.893 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -290.339038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.339038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.432201 (E_RNA) where: Base-Base interactions energy: -194.924 where: short stacking energy: -97.575 Base-Backbone interact. energy: -0.334 local terms energy: -95.174278 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -24.268 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -294.030530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.030530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.087589 (E_RNA) where: Base-Base interactions energy: -193.617 where: short stacking energy: -90.899 Base-Backbone interact. energy: -0.043 local terms energy: -100.427928 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -22.070 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: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -277.941541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.941541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.182229 (E_RNA) where: Base-Base interactions energy: -186.633 where: short stacking energy: -82.967 Base-Backbone interact. energy: -0.246 local terms energy: -91.303311 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -16.259 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -261.317325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.317325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.649335 (E_RNA) where: Base-Base interactions energy: -178.407 where: short stacking energy: -87.484 Base-Backbone interact. energy: -0.053 local terms energy: -83.188960 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -6.695 tors. eta vs tors. theta energy: -19.225 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: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -352.217062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.217062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.282362 (E_RNA) where: Base-Base interactions energy: -237.291 where: short stacking energy: -115.844 Base-Backbone interact. energy: -0.089 local terms energy: -114.902395 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -31.148 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: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -362.004319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.004319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.159023 (E_RNA) where: Base-Base interactions energy: -247.672 where: short stacking energy: -118.491 Base-Backbone interact. energy: -0.013 local terms energy: -114.473720 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -33.727 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: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -343.017718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.017718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.079176 (E_RNA) where: Base-Base interactions energy: -242.033 where: short stacking energy: -113.128 Base-Backbone interact. energy: -0.412 local terms energy: -100.634450 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -12.551 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -27.427 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: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -342.643038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.643038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.723616 (E_RNA) where: Base-Base interactions energy: -243.241 where: short stacking energy: -115.013 Base-Backbone interact. energy: -0.088 local terms energy: -99.394342 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -36.095 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: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -323.452356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.452356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.668928 (E_RNA) where: Base-Base interactions energy: -220.868 where: short stacking energy: -104.190 Base-Backbone interact. energy: -0.003 local terms energy: -102.797888 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -27.829 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -298.092639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.092639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.245906 (E_RNA) where: Base-Base interactions energy: -207.061 where: short stacking energy: -88.558 Base-Backbone interact. energy: -0.164 local terms energy: -91.020866 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -23.146 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -310.940028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.940028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.968237 (E_RNA) where: Base-Base interactions energy: -215.629 where: short stacking energy: -102.285 Base-Backbone interact. energy: -0.140 local terms energy: -95.199212 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -25.710 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: 8, replica: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -275.780663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.780663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.289602 (E_RNA) where: Base-Base interactions energy: -183.620 where: short stacking energy: -83.422 Base-Backbone interact. energy: -0.195 local terms energy: -92.474630 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -22.847 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -274.078553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.078553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.443638 (E_RNA) where: Base-Base interactions energy: -168.930 where: short stacking energy: -84.158 Base-Backbone interact. energy: -0.136 local terms energy: -105.378422 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -22.262 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -266.445741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.445741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.497818 (E_RNA) where: Base-Base interactions energy: -181.928 where: short stacking energy: -80.020 Base-Backbone interact. energy: -0.292 local terms energy: -84.277923 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -18.561 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: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -358.336910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.336910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.527973 (E_RNA) where: Base-Base interactions energy: -246.729 where: short stacking energy: -109.785 Base-Backbone interact. energy: -0.097 local terms energy: -111.701639 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -29.164 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: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -366.695991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.695991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.713332 (E_RNA) where: Base-Base interactions energy: -242.036 where: short stacking energy: -119.004 Base-Backbone interact. energy: -0.004 local terms energy: -124.673155 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -32.985 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -338.100495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.100495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.492105 (E_RNA) where: Base-Base interactions energy: -230.722 where: short stacking energy: -101.377 Base-Backbone interact. energy: -0.047 local terms energy: -107.723047 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -29.263 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -342.192764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.192764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.380508 (E_RNA) where: Base-Base interactions energy: -234.529 where: short stacking energy: -103.313 Base-Backbone interact. energy: -0.007 local terms energy: -107.845058 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -30.964 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: 9 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -329.561556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.561556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.697153 (E_RNA) where: Base-Base interactions energy: -223.457 where: short stacking energy: -100.868 Base-Backbone interact. energy: -0.332 local terms energy: -105.908659 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -32.462 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -321.118243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.118243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.182850 (E_RNA) where: Base-Base interactions energy: -219.939 where: short stacking energy: -102.328 Base-Backbone interact. energy: -0.259 local terms energy: -100.985460 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -31.503 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: 427 Temperature: 1.200000 Total energy: -326.966316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.966316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.016378 (E_RNA) where: Base-Base interactions energy: -224.547 where: short stacking energy: -98.096 Base-Backbone interact. energy: -0.048 local terms energy: -102.421581 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -26.490 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -275.856749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.856749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.867726 (E_RNA) where: Base-Base interactions energy: -187.486 where: short stacking energy: -94.334 Base-Backbone interact. energy: -0.426 local terms energy: -87.955635 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -26.524 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: 9, replica: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -278.073527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.073527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.414968 (E_RNA) where: Base-Base interactions energy: -181.316 where: short stacking energy: -90.417 Base-Backbone interact. energy: -0.535 local terms energy: -96.563748 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -25.721 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: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -268.440660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.440660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.656350 (E_RNA) where: Base-Base interactions energy: -178.063 where: short stacking energy: -92.872 Base-Backbone interact. energy: -0.137 local terms energy: -90.456125 where: bonds (distance) C4'-P energy: -13.587 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -25.515 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: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -364.273576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.273576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.391431 (E_RNA) where: Base-Base interactions energy: -244.852 where: short stacking energy: -120.348 Base-Backbone interact. energy: 0.494 local terms energy: -120.033404 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -34.043 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -359.381603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.381603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.488348 (E_RNA) where: Base-Base interactions energy: -245.813 where: short stacking energy: -113.117 Base-Backbone interact. energy: 0.052 local terms energy: -113.727437 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -31.424 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: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -337.571237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.571237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.674322 (E_RNA) where: Base-Base interactions energy: -221.582 where: short stacking energy: -101.367 Base-Backbone interact. energy: -0.756 local terms energy: -115.336516 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -33.675 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: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -326.122867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.122867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.122867 (E_RNA) where: Base-Base interactions energy: -224.014 where: short stacking energy: -97.214 Base-Backbone interact. energy: -0.283 local terms energy: -101.826337 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -24.189 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: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -338.415113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.415113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.415738 (E_RNA) where: Base-Base interactions energy: -230.600 where: short stacking energy: -110.603 Base-Backbone interact. energy: -0.067 local terms energy: -107.748553 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -33.473 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -334.246292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.246292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.712929 (E_RNA) where: Base-Base interactions energy: -230.512 where: short stacking energy: -108.986 Base-Backbone interact. energy: -1.288 local terms energy: -102.912320 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -28.319 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: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -313.493551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.493551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.551186 (E_RNA) where: Base-Base interactions energy: -216.656 where: short stacking energy: -94.419 Base-Backbone interact. energy: -0.162 local terms energy: -96.732806 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -29.339 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: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -304.753671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.753671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.836870 (E_RNA) where: Base-Base interactions energy: -214.999 where: short stacking energy: -96.958 Base-Backbone interact. energy: -0.220 local terms energy: -89.617966 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -24.649 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: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -280.030765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.030765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.150433 (E_RNA) where: Base-Base interactions energy: -179.832 where: short stacking energy: -83.101 Base-Backbone interact. energy: -1.239 local terms energy: -99.079575 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -16.751 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: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -269.885610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.885610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.160139 (E_RNA) where: Base-Base interactions energy: -180.694 where: short stacking energy: -86.669 Base-Backbone interact. energy: -0.006 local terms energy: -89.459818 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -20.781 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -358.510547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.510547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.731105 (E_RNA) where: Base-Base interactions energy: -240.932 where: short stacking energy: -118.298 Base-Backbone interact. energy: -0.007 local terms energy: -117.791655 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -30.403 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: 429 Temperature: 0.950000 Total energy: -350.206792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.206792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.262903 (E_RNA) where: Base-Base interactions energy: -243.351 where: short stacking energy: -110.084 Base-Backbone interact. energy: -0.191 local terms energy: -106.721193 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -29.472 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: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -351.705800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.705800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.935662 (E_RNA) where: Base-Base interactions energy: -242.182 where: short stacking energy: -115.185 Base-Backbone interact. energy: -0.167 local terms energy: -109.586682 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -33.038 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -338.425008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.425008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.604372 (E_RNA) where: Base-Base interactions energy: -233.936 where: short stacking energy: -109.846 Base-Backbone interact. energy: -0.065 local terms energy: -104.603757 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -28.725 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: 429 Temperature: 1.100000 Total energy: -323.195449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.195449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.195991 (E_RNA) where: Base-Base interactions energy: -223.873 where: short stacking energy: -105.924 Base-Backbone interact. energy: -0.045 local terms energy: -99.278021 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -26.392 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: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -321.979963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.979963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.220145 (E_RNA) where: Base-Base interactions energy: -222.085 where: short stacking energy: -98.619 Base-Backbone interact. energy: -0.103 local terms energy: -100.032837 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -27.590 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: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -322.705346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.705346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.734485 (E_RNA) where: Base-Base interactions energy: -224.268 where: short stacking energy: -102.444 Base-Backbone interact. energy: 0.309 local terms energy: -98.775888 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -5.747 tors. eta vs tors. theta energy: -31.357 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: 429 Temperature: 1.250000 Total energy: -289.181344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.181344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.471278 (E_RNA) where: Base-Base interactions energy: -198.923 where: short stacking energy: -92.506 Base-Backbone interact. energy: -0.614 local terms energy: -89.934365 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -23.483 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -277.820438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.820438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.849102 (E_RNA) where: Base-Base interactions energy: -190.168 where: short stacking energy: -90.647 Base-Backbone interact. energy: -0.905 local terms energy: -86.776208 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -19.731 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: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -264.341347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.341347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.369039 (E_RNA) where: Base-Base interactions energy: -173.435 where: short stacking energy: -77.267 Base-Backbone interact. energy: -0.168 local terms energy: -90.766152 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -15.574 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: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -358.960148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.960148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.092257 (E_RNA) where: Base-Base interactions energy: -251.553 where: short stacking energy: -114.787 Base-Backbone interact. energy: 0.059 local terms energy: -107.598941 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -30.443 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: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -352.822231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.822231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.002675 (E_RNA) where: Base-Base interactions energy: -245.156 where: short stacking energy: -107.904 Base-Backbone interact. energy: -0.382 local terms energy: -107.464573 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -28.810 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: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -356.758089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.758089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.990183 (E_RNA) where: Base-Base interactions energy: -240.794 where: short stacking energy: -112.370 Base-Backbone interact. energy: -0.005 local terms energy: -116.191220 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -33.809 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: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -345.642369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.642369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.975118 (E_RNA) where: Base-Base interactions energy: -235.327 where: short stacking energy: -110.563 Base-Backbone interact. energy: -0.045 local terms energy: -110.602674 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -31.016 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -339.472487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.472487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.496166 (E_RNA) where: Base-Base interactions energy: -233.447 where: short stacking energy: -104.718 Base-Backbone interact. energy: 0.354 local terms energy: -106.403320 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -25.646 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: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -323.020421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.020421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.199613 (E_RNA) where: Base-Base interactions energy: -217.966 where: short stacking energy: -107.166 Base-Backbone interact. energy: -0.126 local terms energy: -105.107125 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -31.995 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -290.506735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.506735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.713347 (E_RNA) where: Base-Base interactions energy: -204.151 where: short stacking energy: -84.359 Base-Backbone interact. energy: 0.361 local terms energy: -86.922907 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -20.816 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: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -275.350851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.350851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.407032 (E_RNA) where: Base-Base interactions energy: -192.174 where: short stacking energy: -85.368 Base-Backbone interact. energy: -0.009 local terms energy: -83.223880 where: bonds (distance) C4'-P energy: -10.315 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -22.201 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: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -262.339484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.339484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.374662 (E_RNA) where: Base-Base interactions energy: -177.645 where: short stacking energy: -74.012 Base-Backbone interact. energy: -0.172 local terms energy: -84.557953 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -14.166 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -19.611 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: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -255.571400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.571400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.731270 (E_RNA) where: Base-Base interactions energy: -175.341 where: short stacking energy: -76.248 Base-Backbone interact. energy: -0.203 local terms energy: -80.186453 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: -14.290 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: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -366.137659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.137659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.254735 (E_RNA) where: Base-Base interactions energy: -246.457 where: short stacking energy: -117.632 Base-Backbone interact. energy: -0.546 local terms energy: -119.251788 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -33.322 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -364.046285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.046285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.250930 (E_RNA) where: Base-Base interactions energy: -242.345 where: short stacking energy: -126.733 Base-Backbone interact. energy: -0.015 local terms energy: -121.891014 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -34.089 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: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -345.191787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.191787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.377571 (E_RNA) where: Base-Base interactions energy: -238.697 where: short stacking energy: -109.551 Base-Backbone interact. energy: 2.426 local terms energy: -109.106661 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -29.506 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: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -348.601576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.601576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.932539 (E_RNA) where: Base-Base interactions energy: -236.817 where: short stacking energy: -115.903 Base-Backbone interact. energy: -0.111 local terms energy: -112.005280 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -33.420 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -329.925084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.925084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.985710 (E_RNA) where: Base-Base interactions energy: -222.587 where: short stacking energy: -104.755 Base-Backbone interact. energy: -0.009 local terms energy: -107.389829 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -26.766 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: 431 Temperature: 1.150000 Total energy: -325.603533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.603533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.006104 (E_RNA) where: Base-Base interactions energy: -215.892 where: short stacking energy: -104.029 Base-Backbone interact. energy: -0.153 local terms energy: -109.961884 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -27.767 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -306.879987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.879987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.879987 (E_RNA) where: Base-Base interactions energy: -214.325 where: short stacking energy: -86.553 Base-Backbone interact. energy: -0.158 local terms energy: -92.396379 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -24.198 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: 431 Temperature: 1.250000 Total energy: -272.718393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.718393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.905641 (E_RNA) where: Base-Base interactions energy: -183.583 where: short stacking energy: -84.445 Base-Backbone interact. energy: -0.362 local terms energy: -88.960766 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -18.507 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: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -261.924818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.924818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.924818 (E_RNA) where: Base-Base interactions energy: -164.336 where: short stacking energy: -70.813 Base-Backbone interact. energy: 0.121 local terms energy: -97.709386 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -21.398 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: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -266.604062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.604062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.867170 (E_RNA) where: Base-Base interactions energy: -183.777 where: short stacking energy: -80.459 Base-Backbone interact. energy: -0.769 local terms energy: -82.320771 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -18.965 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -363.395091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.395091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.744193 (E_RNA) where: Base-Base interactions energy: -245.429 where: short stacking energy: -111.121 Base-Backbone interact. energy: -0.689 local terms energy: -117.626188 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -32.643 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -364.407604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.407604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.486502 (E_RNA) where: Base-Base interactions energy: -243.299 where: short stacking energy: -118.056 Base-Backbone interact. energy: -0.001 local terms energy: -121.186480 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -33.047 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -347.142681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.142681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.327197 (E_RNA) where: Base-Base interactions energy: -233.596 where: short stacking energy: -110.563 Base-Backbone interact. energy: -0.055 local terms energy: -113.676046 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -29.996 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -339.026922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.026922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.111677 (E_RNA) where: Base-Base interactions energy: -233.376 where: short stacking energy: -110.534 Base-Backbone interact. energy: -0.018 local terms energy: -105.717114 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -29.246 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: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -340.413835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.413835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.461909 (E_RNA) where: Base-Base interactions energy: -231.379 where: short stacking energy: -111.202 Base-Backbone interact. energy: -0.005 local terms energy: -109.078166 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -31.311 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -319.507329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.507329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.556035 (E_RNA) where: Base-Base interactions energy: -219.701 where: short stacking energy: -87.868 Base-Backbone interact. energy: -0.185 local terms energy: -99.670305 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -21.869 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: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -284.497205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.497205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.537975 (E_RNA) where: Base-Base interactions energy: -187.301 where: short stacking energy: -83.134 Base-Backbone interact. energy: -0.059 local terms energy: -97.177699 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -20.622 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: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -310.369704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.369704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.843893 (E_RNA) where: Base-Base interactions energy: -205.838 where: short stacking energy: -88.000 Base-Backbone interact. energy: -1.350 local terms energy: -103.656015 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -23.073 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: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -261.016182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.016182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.016182 (E_RNA) where: Base-Base interactions energy: -175.761 where: short stacking energy: -73.771 Base-Backbone interact. energy: -0.510 local terms energy: -84.745114 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -19.626 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: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -286.464874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.464874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.679347 (E_RNA) where: Base-Base interactions energy: -188.087 where: short stacking energy: -94.027 Base-Backbone interact. energy: 0.053 local terms energy: -98.645267 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -22.032 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -361.573972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.573972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.828838 (E_RNA) where: Base-Base interactions energy: -237.351 where: short stacking energy: -113.415 Base-Backbone interact. energy: -0.099 local terms energy: -124.379202 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -32.513 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -355.392592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.392592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.744498 (E_RNA) where: Base-Base interactions energy: -240.868 where: short stacking energy: -118.465 Base-Backbone interact. energy: -0.190 local terms energy: -114.686321 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -31.579 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: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -347.859484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.859484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.957904 (E_RNA) where: Base-Base interactions energy: -232.558 where: short stacking energy: -112.649 Base-Backbone interact. energy: 0.808 local terms energy: -116.208176 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -32.508 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -342.535606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.535606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.576007 (E_RNA) where: Base-Base interactions energy: -227.749 where: short stacking energy: -107.910 Base-Backbone interact. energy: -0.045 local terms energy: -114.782195 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -33.621 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: 433 Temperature: 1.100000 Total energy: -345.341057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.341057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.586664 (E_RNA) where: Base-Base interactions energy: -230.919 where: short stacking energy: -112.551 Base-Backbone interact. energy: -0.093 local terms energy: -114.574659 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -30.424 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: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -320.396099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.396099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.436534 (E_RNA) where: Base-Base interactions energy: -220.003 where: short stacking energy: -97.412 Base-Backbone interact. energy: 0.258 local terms energy: -100.691505 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -26.614 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: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -277.777513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.777513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.052914 (E_RNA) where: Base-Base interactions energy: -196.177 where: short stacking energy: -83.179 Base-Backbone interact. energy: 0.763 local terms energy: -82.639485 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -13.271 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -268.920996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.920996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.138806 (E_RNA) where: Base-Base interactions energy: -176.105 where: short stacking energy: -77.081 Base-Backbone interact. energy: -0.209 local terms energy: -92.825583 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -18.359 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: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -270.092544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.092544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.130960 (E_RNA) where: Base-Base interactions energy: -176.467 where: short stacking energy: -75.005 Base-Backbone interact. energy: -0.095 local terms energy: -93.569675 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -7.535 tors. eta vs tors. theta energy: -22.088 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: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -272.519858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.519858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.599966 (E_RNA) where: Base-Base interactions energy: -172.651 where: short stacking energy: -81.350 Base-Backbone interact. energy: -0.562 local terms energy: -99.387425 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -26.205 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: 434 Temperature: 0.900000 Total energy: -363.337145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.337145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.076895 (E_RNA) where: Base-Base interactions energy: -243.626 where: short stacking energy: -122.981 Base-Backbone interact. energy: -0.000 local terms energy: -120.450688 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -34.076 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: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -352.304999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.304999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.499000 (E_RNA) where: Base-Base interactions energy: -240.673 where: short stacking energy: -120.586 Base-Backbone interact. energy: -0.001 local terms energy: -111.825171 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -29.966 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: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -349.087101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.087101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.092600 (E_RNA) where: Base-Base interactions energy: -233.806 where: short stacking energy: -114.568 Base-Backbone interact. energy: -0.229 local terms energy: -115.057500 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -34.666 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: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -335.780627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.780627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.804275 (E_RNA) where: Base-Base interactions energy: -224.834 where: short stacking energy: -112.010 Base-Backbone interact. energy: -0.241 local terms energy: -110.729967 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -30.364 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: 434 Temperature: 1.100000 Total energy: -338.696838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.696838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.886780 (E_RNA) where: Base-Base interactions energy: -226.347 where: short stacking energy: -104.398 Base-Backbone interact. energy: -0.017 local terms energy: -112.522178 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -28.931 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -324.076425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.076425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.314874 (E_RNA) where: Base-Base interactions energy: -228.141 where: short stacking energy: -100.866 Base-Backbone interact. energy: -0.237 local terms energy: -95.936820 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -24.582 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: 434 Temperature: 1.200000 Total energy: -279.947573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.947573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.947573 (E_RNA) where: Base-Base interactions energy: -192.355 where: short stacking energy: -85.625 Base-Backbone interact. energy: 1.307 local terms energy: -88.899468 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -18.406 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: 434 Temperature: 1.250000 Total energy: -293.284218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.284218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.633858 (E_RNA) where: Base-Base interactions energy: -211.087 where: short stacking energy: -96.852 Base-Backbone interact. energy: -0.071 local terms energy: -82.476033 where: bonds (distance) C4'-P energy: -11.329 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -23.200 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: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -273.716997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.716997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.744589 (E_RNA) where: Base-Base interactions energy: -177.757 where: short stacking energy: -90.812 Base-Backbone interact. energy: 0.063 local terms energy: -96.051009 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -23.758 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: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -255.442872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.442872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.455324 (E_RNA) where: Base-Base interactions energy: -175.913 where: short stacking energy: -79.207 Base-Backbone interact. energy: 3.477 local terms energy: -83.019082 where: bonds (distance) C4'-P energy: -10.634 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -21.761 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: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -361.494279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.494279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.850755 (E_RNA) where: Base-Base interactions energy: -243.523 where: short stacking energy: -120.145 Base-Backbone interact. energy: -0.281 local terms energy: -118.046717 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -34.169 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -349.198911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.198911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.514374 (E_RNA) where: Base-Base interactions energy: -234.189 where: short stacking energy: -117.174 Base-Backbone interact. energy: -0.003 local terms energy: -115.322249 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -31.796 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -348.474305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.474305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.021229 (E_RNA) where: Base-Base interactions energy: -233.536 where: short stacking energy: -117.578 Base-Backbone interact. energy: -0.316 local terms energy: -115.169596 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -340.079541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.079541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.473283 (E_RNA) where: Base-Base interactions energy: -233.782 where: short stacking energy: -115.590 Base-Backbone interact. energy: -0.062 local terms energy: -106.629355 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -28.028 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -335.415413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.415413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.548509 (E_RNA) where: Base-Base interactions energy: -229.548 where: short stacking energy: -106.777 Base-Backbone interact. energy: -0.394 local terms energy: -105.605943 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -27.342 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: 435 Temperature: 1.150000 Total energy: -324.400895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.400895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.862274 (E_RNA) where: Base-Base interactions energy: -222.217 where: short stacking energy: -102.413 Base-Backbone interact. energy: -0.089 local terms energy: -102.556020 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -307.261609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.261609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.343169 (E_RNA) where: Base-Base interactions energy: -207.676 where: short stacking energy: -89.757 Base-Backbone interact. energy: -1.285 local terms energy: -98.382303 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -18.213 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -284.358594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.358594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.591180 (E_RNA) where: Base-Base interactions energy: -196.398 where: short stacking energy: -86.526 Base-Backbone interact. energy: -0.351 local terms energy: -87.842751 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -21.872 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -302.368805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.368805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.847169 (E_RNA) where: Base-Base interactions energy: -201.677 where: short stacking energy: -98.620 Base-Backbone interact. energy: -0.067 local terms energy: -101.103970 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -30.963 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: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -266.885629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.885629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.926639 (E_RNA) where: Base-Base interactions energy: -186.140 where: short stacking energy: -83.905 Base-Backbone interact. energy: -0.221 local terms energy: -80.565929 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -14.755 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -19.564 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: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -366.045111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.045111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.121417 (E_RNA) where: Base-Base interactions energy: -250.689 where: short stacking energy: -117.103 Base-Backbone interact. energy: -0.070 local terms energy: -115.361825 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -33.972 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -351.546484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.546484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.813606 (E_RNA) where: Base-Base interactions energy: -230.035 where: short stacking energy: -112.869 Base-Backbone interact. energy: -0.133 local terms energy: -121.646007 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -32.783 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: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -337.311987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.311987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.801274 (E_RNA) where: Base-Base interactions energy: -223.202 where: short stacking energy: -111.778 Base-Backbone interact. energy: -0.004 local terms energy: -114.595343 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -31.462 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -339.672300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.672300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.942013 (E_RNA) where: Base-Base interactions energy: -224.697 where: short stacking energy: -106.936 Base-Backbone interact. energy: 0.385 local terms energy: -115.630516 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -29.446 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -322.942014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.942014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.136485 (E_RNA) where: Base-Base interactions energy: -217.531 where: short stacking energy: -103.977 Base-Backbone interact. energy: -0.137 local terms energy: -105.468285 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -23.553 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -331.506215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.506215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.890639 (E_RNA) where: Base-Base interactions energy: -224.750 where: short stacking energy: -105.917 Base-Backbone interact. energy: -0.009 local terms energy: -107.131888 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -29.460 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: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -282.799102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.799102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.810863 (E_RNA) where: Base-Base interactions energy: -182.999 where: short stacking energy: -92.041 Base-Backbone interact. energy: -0.182 local terms energy: -99.630573 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -23.603 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: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -287.553604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.553604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.644084 (E_RNA) where: Base-Base interactions energy: -187.696 where: short stacking energy: -93.162 Base-Backbone interact. energy: -0.242 local terms energy: -99.706168 where: bonds (distance) C4'-P energy: -10.923 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -27.250 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -285.070101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.070101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.184521 (E_RNA) where: Base-Base interactions energy: -183.993 where: short stacking energy: -86.666 Base-Backbone interact. energy: -0.379 local terms energy: -100.813107 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -28.051 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: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -271.534344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.534344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.739736 (E_RNA) where: Base-Base interactions energy: -178.937 where: short stacking energy: -83.089 Base-Backbone interact. energy: -0.858 local terms energy: -91.944700 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -22.453 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -359.614550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.614550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.739962 (E_RNA) where: Base-Base interactions energy: -241.744 where: short stacking energy: -113.459 Base-Backbone interact. energy: -0.001 local terms energy: -117.994750 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -29.202 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -359.932507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.932507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.972167 (E_RNA) where: Base-Base interactions energy: -245.436 where: short stacking energy: -121.633 Base-Backbone interact. energy: -0.018 local terms energy: -114.517806 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -33.112 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -348.304147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.304147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.365590 (E_RNA) where: Base-Base interactions energy: -242.658 where: short stacking energy: -117.992 Base-Backbone interact. energy: -0.089 local terms energy: -105.618651 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -30.837 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: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -329.616765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.616765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.123538 (E_RNA) where: Base-Base interactions energy: -225.994 where: short stacking energy: -101.036 Base-Backbone interact. energy: -0.078 local terms energy: -104.051019 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -25.140 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -340.668814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.668814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.766353 (E_RNA) where: Base-Base interactions energy: -225.284 where: short stacking energy: -104.149 Base-Backbone interact. energy: -0.305 local terms energy: -115.176716 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -30.851 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: 437 Temperature: 1.150000 Total energy: -311.154610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.154610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.216167 (E_RNA) where: Base-Base interactions energy: -216.996 where: short stacking energy: -95.539 Base-Backbone interact. energy: -0.214 local terms energy: -94.005490 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -25.240 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: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -296.075406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.075406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.317003 (E_RNA) where: Base-Base interactions energy: -199.845 where: short stacking energy: -103.494 Base-Backbone interact. energy: 0.088 local terms energy: -96.560010 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -29.169 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -272.409883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.409883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.466828 (E_RNA) where: Base-Base interactions energy: -182.347 where: short stacking energy: -83.941 Base-Backbone interact. energy: -0.103 local terms energy: -90.017180 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -22.337 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: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -264.712750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.712750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.892664 (E_RNA) where: Base-Base interactions energy: -176.806 where: short stacking energy: -75.050 Base-Backbone interact. energy: 3.796 local terms energy: -91.883315 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -17.099 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: 437 Temperature: 1.350000 Total energy: -275.686977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.686977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.186518 (E_RNA) where: Base-Base interactions energy: -196.568 where: short stacking energy: -87.694 Base-Backbone interact. energy: -0.153 local terms energy: -79.466445 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -11.761 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -24.569 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -360.825832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.825832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.868807 (E_RNA) where: Base-Base interactions energy: -244.046 where: short stacking energy: -115.947 Base-Backbone interact. energy: -0.015 local terms energy: -116.807327 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -31.601 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: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -355.899731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.899731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.902829 (E_RNA) where: Base-Base interactions energy: -239.562 where: short stacking energy: -118.429 Base-Backbone interact. energy: -0.696 local terms energy: -115.644662 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -33.406 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: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -351.396757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.396757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.401322 (E_RNA) where: Base-Base interactions energy: -239.333 where: short stacking energy: -114.867 Base-Backbone interact. energy: -0.596 local terms energy: -111.472038 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -30.003 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: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -345.482843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.482843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.593422 (E_RNA) where: Base-Base interactions energy: -236.439 where: short stacking energy: -113.303 Base-Backbone interact. energy: 1.510 local terms energy: -110.664980 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -13.283 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -33.089 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: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -322.882497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.882497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.290797 (E_RNA) where: Base-Base interactions energy: -215.002 where: short stacking energy: -96.521 Base-Backbone interact. energy: 0.262 local terms energy: -108.550283 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -27.575 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: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -333.741733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.741733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.757964 (E_RNA) where: Base-Base interactions energy: -225.258 where: short stacking energy: -109.400 Base-Backbone interact. energy: -0.371 local terms energy: -108.128767 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -30.999 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: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -305.313650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.313650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.800261 (E_RNA) where: Base-Base interactions energy: -213.182 where: short stacking energy: -99.684 Base-Backbone interact. energy: -0.044 local terms energy: -92.574157 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -25.206 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -275.095264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.095264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.095264 (E_RNA) where: Base-Base interactions energy: -194.210 where: short stacking energy: -93.394 Base-Backbone interact. energy: -0.010 local terms energy: -80.875324 where: bonds (distance) C4'-P energy: -11.142 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -16.917 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: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -283.547531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.547531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.591657 (E_RNA) where: Base-Base interactions energy: -191.035 where: short stacking energy: -83.901 Base-Backbone interact. energy: -0.082 local terms energy: -92.474635 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -21.821 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: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -266.351800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.351800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.430975 (E_RNA) where: Base-Base interactions energy: -167.077 where: short stacking energy: -78.078 Base-Backbone interact. energy: -0.461 local terms energy: -98.892741 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -22.094 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: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -359.303107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.303107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.537258 (E_RNA) where: Base-Base interactions energy: -249.534 where: short stacking energy: -112.568 Base-Backbone interact. energy: -0.047 local terms energy: -109.955665 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -30.347 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -359.247782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.247782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.327231 (E_RNA) where: Base-Base interactions energy: -247.372 where: short stacking energy: -123.017 Base-Backbone interact. energy: -0.038 local terms energy: -111.917918 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -34.128 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: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -347.866061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.866061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.929589 (E_RNA) where: Base-Base interactions energy: -247.285 where: short stacking energy: -111.693 Base-Backbone interact. energy: 0.037 local terms energy: -100.681434 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -29.890 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: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -346.351294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.351294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.543667 (E_RNA) where: Base-Base interactions energy: -234.804 where: short stacking energy: -114.096 Base-Backbone interact. energy: -0.067 local terms energy: -111.672356 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -35.085 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -337.589116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.589116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.589116 (E_RNA) where: Base-Base interactions energy: -230.339 where: short stacking energy: -109.657 Base-Backbone interact. energy: -0.001 local terms energy: -107.248720 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -32.964 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: 439 Temperature: 1.150000 Total energy: -320.268968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.268968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.763338 (E_RNA) where: Base-Base interactions energy: -216.028 where: short stacking energy: -97.304 Base-Backbone interact. energy: 0.958 local terms energy: -105.693368 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -28.224 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -301.644024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.644024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.714833 (E_RNA) where: Base-Base interactions energy: -200.312 where: short stacking energy: -98.615 Base-Backbone interact. energy: -0.001 local terms energy: -101.401364 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -27.915 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: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -284.478537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.478537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.747317 (E_RNA) where: Base-Base interactions energy: -196.403 where: short stacking energy: -95.417 Base-Backbone interact. energy: -0.055 local terms energy: -88.288564 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -19.992 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -265.059392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.059392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.149376 (E_RNA) where: Base-Base interactions energy: -179.893 where: short stacking energy: -86.991 Base-Backbone interact. energy: -0.096 local terms energy: -85.160343 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -20.478 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: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -260.787313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.787313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.919436 (E_RNA) where: Base-Base interactions energy: -166.246 where: short stacking energy: -69.909 Base-Backbone interact. energy: -1.163 local terms energy: -93.510168 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -20.303 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: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -364.926466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.926466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.057684 (E_RNA) where: Base-Base interactions energy: -241.751 where: short stacking energy: -114.171 Base-Backbone interact. energy: 0.268 local terms energy: -123.573947 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -32.207 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: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -361.919487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.919487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.306967 (E_RNA) where: Base-Base interactions energy: -239.901 where: short stacking energy: -123.363 Base-Backbone interact. energy: -0.002 local terms energy: -122.403794 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -353.968891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.968891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.971293 (E_RNA) where: Base-Base interactions energy: -237.981 where: short stacking energy: -119.125 Base-Backbone interact. energy: -0.024 local terms energy: -115.966005 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -34.569 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -340.133962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.133962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.383016 (E_RNA) where: Base-Base interactions energy: -240.490 where: short stacking energy: -107.011 Base-Backbone interact. energy: -0.070 local terms energy: -99.823698 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -30.438 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: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -302.367719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.367719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.557273 (E_RNA) where: Base-Base interactions energy: -195.360 where: short stacking energy: -94.880 Base-Backbone interact. energy: -0.154 local terms energy: -107.042941 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -26.205 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -317.700530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.700530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.700530 (E_RNA) where: Base-Base interactions energy: -223.705 where: short stacking energy: -99.519 Base-Backbone interact. energy: -0.851 local terms energy: -93.144414 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -25.824 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: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -293.949083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.949083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.986379 (E_RNA) where: Base-Base interactions energy: -201.001 where: short stacking energy: -100.571 Base-Backbone interact. energy: -0.821 local terms energy: -92.163916 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -23.556 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: 440 Temperature: 1.250000 Total energy: -300.517705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.517705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.532309 (E_RNA) where: Base-Base interactions energy: -206.256 where: short stacking energy: -89.015 Base-Backbone interact. energy: -0.177 local terms energy: -94.099028 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -26.521 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: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -275.286652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.286652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.565956 (E_RNA) where: Base-Base interactions energy: -193.647 where: short stacking energy: -92.907 Base-Backbone interact. energy: 0.137 local terms energy: -82.055205 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -12.322 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -21.347 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: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -263.025306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.025306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.733532 (E_RNA) where: Base-Base interactions energy: -182.515 where: short stacking energy: -86.771 Base-Backbone interact. energy: -0.185 local terms energy: -81.033515 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -19.343 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -372.328677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.328677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.754577 (E_RNA) where: Base-Base interactions energy: -258.774 where: short stacking energy: -121.955 Base-Backbone interact. energy: -0.003 local terms energy: -113.977411 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -32.132 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -357.631897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.631897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.675949 (E_RNA) where: Base-Base interactions energy: -242.952 where: short stacking energy: -116.686 Base-Backbone interact. energy: 1.525 local terms energy: -116.249372 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -32.338 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: 441 Temperature: 1.000000 Total energy: -344.893402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.893402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.090334 (E_RNA) where: Base-Base interactions energy: -235.706 where: short stacking energy: -110.941 Base-Backbone interact. energy: -0.118 local terms energy: -109.266721 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -29.475 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -324.464910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.464910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.504144 (E_RNA) where: Base-Base interactions energy: -222.874 where: short stacking energy: -95.095 Base-Backbone interact. energy: -0.041 local terms energy: -101.589200 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -28.274 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: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -303.413175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.413175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.494486 (E_RNA) where: Base-Base interactions energy: -208.113 where: short stacking energy: -103.791 Base-Backbone interact. energy: -0.018 local terms energy: -95.363287 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -27.733 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: 441 Temperature: 1.150000 Total energy: -330.803503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.803503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.208027 (E_RNA) where: Base-Base interactions energy: -227.336 where: short stacking energy: -109.204 Base-Backbone interact. energy: -0.013 local terms energy: -103.859093 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -32.324 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: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -295.712585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.712585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.831786 (E_RNA) where: Base-Base interactions energy: -208.646 where: short stacking energy: -92.905 Base-Backbone interact. energy: -0.293 local terms energy: -86.892804 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -23.704 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -322.124345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.124345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.174787 (E_RNA) where: Base-Base interactions energy: -212.774 where: short stacking energy: -101.320 Base-Backbone interact. energy: -0.018 local terms energy: -109.382557 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -32.966 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: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -275.321168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.321168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.378799 (E_RNA) where: Base-Base interactions energy: -189.216 where: short stacking energy: -88.142 Base-Backbone interact. energy: -0.460 local terms energy: -85.701950 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -21.269 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: 441 Temperature: 1.350000 Total energy: -261.530534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.530534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.484917 (E_RNA) where: Base-Base interactions energy: -166.474 where: short stacking energy: -81.038 Base-Backbone interact. energy: -0.134 local terms energy: -95.876630 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -16.626 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -367.849981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.849981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.004523 (E_RNA) where: Base-Base interactions energy: -256.471 where: short stacking energy: -122.346 Base-Backbone interact. energy: -0.015 local terms energy: -111.518202 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -31.597 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -357.801701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.801701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.801701 (E_RNA) where: Base-Base interactions energy: -239.004 where: short stacking energy: -116.454 Base-Backbone interact. energy: -0.002 local terms energy: -118.795985 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -36.181 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: 442 Temperature: 1.000000 Total energy: -343.395815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.395815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.419421 (E_RNA) where: Base-Base interactions energy: -231.865 where: short stacking energy: -100.585 Base-Backbone interact. energy: -0.102 local terms energy: -111.452295 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -26.189 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: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -312.638758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.638758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.655597 (E_RNA) where: Base-Base interactions energy: -205.923 where: short stacking energy: -103.545 Base-Backbone interact. energy: -0.055 local terms energy: -106.678260 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -25.046 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: 442 Temperature: 1.100000 Total energy: -336.758572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.758572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.884455 (E_RNA) where: Base-Base interactions energy: -230.987 where: short stacking energy: -102.063 Base-Backbone interact. energy: -0.090 local terms energy: -105.806791 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -27.173 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: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -334.845428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.845428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.899598 (E_RNA) where: Base-Base interactions energy: -222.000 where: short stacking energy: -106.470 Base-Backbone interact. energy: -0.008 local terms energy: -112.891504 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -28.223 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: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -309.883100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.883100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.976097 (E_RNA) where: Base-Base interactions energy: -210.204 where: short stacking energy: -101.916 Base-Backbone interact. energy: -0.184 local terms energy: -99.588048 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -24.847 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: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -283.708908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.708908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.926989 (E_RNA) where: Base-Base interactions energy: -197.931 where: short stacking energy: -84.424 Base-Backbone interact. energy: -0.167 local terms energy: -85.829631 where: bonds (distance) C4'-P energy: -11.776 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -23.983 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: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -287.828604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.828604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.922724 (E_RNA) where: Base-Base interactions energy: -196.970 where: short stacking energy: -89.227 Base-Backbone interact. energy: -0.178 local terms energy: -90.774951 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -22.989 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: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -258.016238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.016238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.740985 (E_RNA) where: Base-Base interactions energy: -167.614 where: short stacking energy: -81.871 Base-Backbone interact. energy: 0.103 local terms energy: -91.230553 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -16.275 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -355.700072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.700072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.765125 (E_RNA) where: Base-Base interactions energy: -244.221 where: short stacking energy: -118.006 Base-Backbone interact. energy: -0.010 local terms energy: -111.534762 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -32.008 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -352.490022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.490022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.509757 (E_RNA) where: Base-Base interactions energy: -234.385 where: short stacking energy: -108.642 Base-Backbone interact. energy: -0.058 local terms energy: -118.066656 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -31.737 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: 443 Temperature: 1.000000 Total energy: -336.177199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.177199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.189594 (E_RNA) where: Base-Base interactions energy: -231.948 where: short stacking energy: -112.217 Base-Backbone interact. energy: -0.006 local terms energy: -104.235535 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -27.660 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -330.191989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.191989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.213380 (E_RNA) where: Base-Base interactions energy: -233.148 where: short stacking energy: -99.724 Base-Backbone interact. energy: -0.228 local terms energy: -96.837400 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -24.155 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: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -319.560361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.560361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.890943 (E_RNA) where: Base-Base interactions energy: -223.201 where: short stacking energy: -112.071 Base-Backbone interact. energy: -0.021 local terms energy: -96.669219 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -12.155 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -31.985 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -319.867518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.867518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.963353 (E_RNA) where: Base-Base interactions energy: -215.110 where: short stacking energy: -97.767 Base-Backbone interact. energy: -0.121 local terms energy: -104.732161 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -25.608 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -309.960602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.960602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.308871 (E_RNA) where: Base-Base interactions energy: -217.503 where: short stacking energy: -104.926 Base-Backbone interact. energy: -0.280 local terms energy: -92.525856 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -13.459 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -28.337 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: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -294.437460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.437460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.054178 (E_RNA) where: Base-Base interactions energy: -199.963 where: short stacking energy: -85.208 Base-Backbone interact. energy: -0.199 local terms energy: -94.892239 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -22.018 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: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -270.924868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.924868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.374650 (E_RNA) where: Base-Base interactions energy: -185.873 where: short stacking energy: -87.267 Base-Backbone interact. energy: 0.549 local terms energy: -86.050338 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -14.928 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -23.476 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -266.240479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.240479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.399009 (E_RNA) where: Base-Base interactions energy: -180.228 where: short stacking energy: -71.193 Base-Backbone interact. energy: -0.873 local terms energy: -85.297584 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -20.009 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: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -362.889479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.889479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.113466 (E_RNA) where: Base-Base interactions energy: -246.051 where: short stacking energy: -109.300 Base-Backbone interact. energy: 0.230 local terms energy: -117.292811 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -28.473 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -350.643957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.643957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.848683 (E_RNA) where: Base-Base interactions energy: -231.919 where: short stacking energy: -104.673 Base-Backbone interact. energy: -0.221 local terms energy: -118.709025 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -33.276 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: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -355.785075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.785075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.923761 (E_RNA) where: Base-Base interactions energy: -237.816 where: short stacking energy: -120.649 Base-Backbone interact. energy: -0.667 local terms energy: -117.440018 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -34.662 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -334.119028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.119028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.591858 (E_RNA) where: Base-Base interactions energy: -226.061 where: short stacking energy: -110.888 Base-Backbone interact. energy: -0.460 local terms energy: -108.071087 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -30.771 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -315.488453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.488453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.814963 (E_RNA) where: Base-Base interactions energy: -215.316 where: short stacking energy: -103.155 Base-Backbone interact. energy: -0.016 local terms energy: -100.483836 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -29.709 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -321.159668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.159668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.595965 (E_RNA) where: Base-Base interactions energy: -218.788 where: short stacking energy: -106.426 Base-Backbone interact. energy: -0.020 local terms energy: -102.788315 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -32.676 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: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -291.248301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.248301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.303263 (E_RNA) where: Base-Base interactions energy: -201.571 where: short stacking energy: -86.541 Base-Backbone interact. energy: -0.070 local terms energy: -89.662937 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -24.565 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: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -283.756253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.756253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.850810 (E_RNA) where: Base-Base interactions energy: -192.620 where: short stacking energy: -83.282 Base-Backbone interact. energy: -0.225 local terms energy: -91.005912 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -17.373 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: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -264.209240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.209240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.360341 (E_RNA) where: Base-Base interactions energy: -179.483 where: short stacking energy: -85.991 Base-Backbone interact. energy: -0.871 local terms energy: -84.006054 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -21.154 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -257.129601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.129601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.158130 (E_RNA) where: Base-Base interactions energy: -177.782 where: short stacking energy: -83.625 Base-Backbone interact. energy: -0.008 local terms energy: -79.368009 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -10.184 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -21.415 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: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -361.485290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.485290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.575680 (E_RNA) where: Base-Base interactions energy: -244.912 where: short stacking energy: -121.234 Base-Backbone interact. energy: -0.111 local terms energy: -116.552743 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -33.681 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: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -356.059315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.059315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.172435 (E_RNA) where: Base-Base interactions energy: -236.669 where: short stacking energy: -114.439 Base-Backbone interact. energy: -0.193 local terms energy: -119.310237 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -34.851 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: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -356.119516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.119516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.230848 (E_RNA) where: Base-Base interactions energy: -250.076 where: short stacking energy: -124.204 Base-Backbone interact. energy: -0.026 local terms energy: -106.128975 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -30.922 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: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -338.199704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.199704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.415678 (E_RNA) where: Base-Base interactions energy: -230.867 where: short stacking energy: -110.195 Base-Backbone interact. energy: -0.035 local terms energy: -107.514164 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -29.622 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -310.492941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.492941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.541124 (E_RNA) where: Base-Base interactions energy: -205.981 where: short stacking energy: -109.022 Base-Backbone interact. energy: -0.065 local terms energy: -104.494536 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -29.903 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: 445 Temperature: 1.150000 Total energy: -320.598086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.598086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.760123 (E_RNA) where: Base-Base interactions energy: -221.674 where: short stacking energy: -102.796 Base-Backbone interact. energy: -0.012 local terms energy: -99.073328 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -30.667 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -325.054569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.054569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.141783 (E_RNA) where: Base-Base interactions energy: -217.865 where: short stacking energy: -106.316 Base-Backbone interact. energy: -0.710 local terms energy: -106.565968 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -26.235 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -275.297559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.297559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.360409 (E_RNA) where: Base-Base interactions energy: -181.433 where: short stacking energy: -80.694 Base-Backbone interact. energy: 0.202 local terms energy: -94.129546 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -21.853 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: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -289.898474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.898474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.050517 (E_RNA) where: Base-Base interactions energy: -191.164 where: short stacking energy: -87.977 Base-Backbone interact. energy: -0.137 local terms energy: -98.749266 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -21.627 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: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -259.241286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.241286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.684502 (E_RNA) where: Base-Base interactions energy: -173.853 where: short stacking energy: -84.258 Base-Backbone interact. energy: 0.514 local terms energy: -86.345638 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -21.432 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -353.779675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.779675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.047635 (E_RNA) where: Base-Base interactions energy: -238.749 where: short stacking energy: -112.021 Base-Backbone interact. energy: -0.097 local terms energy: -115.200972 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -354.817441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.817441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.045261 (E_RNA) where: Base-Base interactions energy: -241.011 where: short stacking energy: -111.204 Base-Backbone interact. energy: -0.045 local terms energy: -113.988943 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -31.254 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: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -333.809912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.809912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.852694 (E_RNA) where: Base-Base interactions energy: -227.611 where: short stacking energy: -107.296 Base-Backbone interact. energy: -0.277 local terms energy: -105.964422 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -27.623 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: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -346.067852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.067852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.073743 (E_RNA) where: Base-Base interactions energy: -235.558 where: short stacking energy: -107.070 Base-Backbone interact. energy: -0.001 local terms energy: -110.514301 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -33.149 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: 446 Temperature: 1.100000 Total energy: -332.856039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.856039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.856039 (E_RNA) where: Base-Base interactions energy: -227.365 where: short stacking energy: -108.326 Base-Backbone interact. energy: -0.444 local terms energy: -105.047356 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -27.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -301.805124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.805124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.948179 (E_RNA) where: Base-Base interactions energy: -205.429 where: short stacking energy: -98.707 Base-Backbone interact. energy: -0.006 local terms energy: -96.513338 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -24.421 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -285.177825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.177825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.213551 (E_RNA) where: Base-Base interactions energy: -197.688 where: short stacking energy: -85.617 Base-Backbone interact. energy: -0.044 local terms energy: -87.481755 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -27.190 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: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -299.793296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.793296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.840280 (E_RNA) where: Base-Base interactions energy: -211.905 where: short stacking energy: -104.282 Base-Backbone interact. energy: -0.118 local terms energy: -87.817219 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -7.350 tors. eta vs tors. theta energy: -20.336 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: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -301.895143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.895143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.074280 (E_RNA) where: Base-Base interactions energy: -205.653 where: short stacking energy: -89.944 Base-Backbone interact. energy: -0.139 local terms energy: -96.282796 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -23.195 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: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -278.360585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.360585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.429698 (E_RNA) where: Base-Base interactions energy: -191.982 where: short stacking energy: -83.687 Base-Backbone interact. energy: -0.370 local terms energy: -86.077381 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -22.449 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: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -357.315422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.315422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.393520 (E_RNA) where: Base-Base interactions energy: -238.882 where: short stacking energy: -113.206 Base-Backbone interact. energy: -0.037 local terms energy: -118.475071 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -31.914 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: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -346.521780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.521780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.548444 (E_RNA) where: Base-Base interactions energy: -227.172 where: short stacking energy: -111.901 Base-Backbone interact. energy: -1.187 local terms energy: -118.189170 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -31.689 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -349.998148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.998148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.048265 (E_RNA) where: Base-Base interactions energy: -233.475 where: short stacking energy: -111.810 Base-Backbone interact. energy: -0.426 local terms energy: -116.146410 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -30.631 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: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -343.262834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.262834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.444451 (E_RNA) where: Base-Base interactions energy: -238.006 where: short stacking energy: -111.625 Base-Backbone interact. energy: 0.446 local terms energy: -105.884325 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -25.361 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -331.727883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.727883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.855597 (E_RNA) where: Base-Base interactions energy: -229.679 where: short stacking energy: -112.984 Base-Backbone interact. energy: -0.025 local terms energy: -102.151757 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -33.323 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: 447 Temperature: 1.150000 Total energy: -324.169195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.169195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.536759 (E_RNA) where: Base-Base interactions energy: -228.555 where: short stacking energy: -107.163 Base-Backbone interact. energy: -0.504 local terms energy: -95.477411 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -32.745 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: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -303.964941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.964941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.281665 (E_RNA) where: Base-Base interactions energy: -203.228 where: short stacking energy: -99.408 Base-Backbone interact. energy: -0.108 local terms energy: -100.945182 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -27.856 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -306.313941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.313941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.366652 (E_RNA) where: Base-Base interactions energy: -204.886 where: short stacking energy: -87.420 Base-Backbone interact. energy: -0.161 local terms energy: -101.319965 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -25.790 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: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -305.418229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.418229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.537318 (E_RNA) where: Base-Base interactions energy: -210.485 where: short stacking energy: -102.180 Base-Backbone interact. energy: 0.350 local terms energy: -95.402248 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -28.730 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -265.811265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.811265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.917389 (E_RNA) where: Base-Base interactions energy: -185.390 where: short stacking energy: -86.027 Base-Backbone interact. energy: -0.079 local terms energy: -80.448864 where: bonds (distance) C4'-P energy: -8.584 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -19.337 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: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -357.894750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.894750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.212275 (E_RNA) where: Base-Base interactions energy: -241.110 where: short stacking energy: -118.696 Base-Backbone interact. energy: -0.005 local terms energy: -117.097215 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -33.381 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -354.383322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.383322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.497266 (E_RNA) where: Base-Base interactions energy: -240.865 where: short stacking energy: -114.784 Base-Backbone interact. energy: -0.122 local terms energy: -113.510387 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -33.346 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -352.989286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.989286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.379983 (E_RNA) where: Base-Base interactions energy: -242.933 where: short stacking energy: -124.610 Base-Backbone interact. energy: -0.001 local terms energy: -110.446152 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -32.378 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: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -345.242737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.242737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.324708 (E_RNA) where: Base-Base interactions energy: -230.320 where: short stacking energy: -110.847 Base-Backbone interact. energy: -0.004 local terms energy: -115.000956 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -31.337 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: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -330.025570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.025570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.268985 (E_RNA) where: Base-Base interactions energy: -223.028 where: short stacking energy: -106.271 Base-Backbone interact. energy: 0.138 local terms energy: -107.378600 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -27.537 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: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -329.091024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.091024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.332474 (E_RNA) where: Base-Base interactions energy: -220.062 where: short stacking energy: -101.968 Base-Backbone interact. energy: -0.054 local terms energy: -109.216060 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -29.174 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: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -281.216139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.216139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.543414 (E_RNA) where: Base-Base interactions energy: -195.629 where: short stacking energy: -85.352 Base-Backbone interact. energy: -0.230 local terms energy: -85.684790 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -18.947 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -294.528607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.528607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.812344 (E_RNA) where: Base-Base interactions energy: -207.573 where: short stacking energy: -85.489 Base-Backbone interact. energy: -0.203 local terms energy: -87.036217 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -18.856 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -267.752423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.752423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.947478 (E_RNA) where: Base-Base interactions energy: -180.376 where: short stacking energy: -80.624 Base-Backbone interact. energy: -0.395 local terms energy: -87.176759 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -18.818 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: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -281.729265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.729265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.054918 (E_RNA) where: Base-Base interactions energy: -192.044 where: short stacking energy: -91.942 Base-Backbone interact. energy: -0.207 local terms energy: -89.803660 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -23.994 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: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -354.929138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.929138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.973597 (E_RNA) where: Base-Base interactions energy: -233.091 where: short stacking energy: -108.448 Base-Backbone interact. energy: -0.172 local terms energy: -121.711272 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -32.024 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: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -356.120552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.120552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.120552 (E_RNA) where: Base-Base interactions energy: -240.434 where: short stacking energy: -119.506 Base-Backbone interact. energy: -0.011 local terms energy: -115.675387 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -34.249 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: 449 Temperature: 1.000000 Total energy: -344.417547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.417547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.463162 (E_RNA) where: Base-Base interactions energy: -234.746 where: short stacking energy: -107.146 Base-Backbone interact. energy: -0.252 local terms energy: -109.464440 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -28.492 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -340.322711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.322711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.356222 (E_RNA) where: Base-Base interactions energy: -238.056 where: short stacking energy: -111.681 Base-Backbone interact. energy: -0.042 local terms energy: -102.258405 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -34.866 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: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -330.412442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.412442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.468904 (E_RNA) where: Base-Base interactions energy: -224.334 where: short stacking energy: -105.584 Base-Backbone interact. energy: -0.004 local terms energy: -106.130755 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -32.207 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -319.292975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.292975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.340598 (E_RNA) where: Base-Base interactions energy: -217.399 where: short stacking energy: -86.767 Base-Backbone interact. energy: -0.218 local terms energy: -101.723051 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -28.766 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: 449 Temperature: 1.200000 Total energy: -286.341925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.341925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.356543 (E_RNA) where: Base-Base interactions energy: -186.752 where: short stacking energy: -81.735 Base-Backbone interact. energy: -0.054 local terms energy: -99.550064 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -23.363 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: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -272.055915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.055915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.108846 (E_RNA) where: Base-Base interactions energy: -197.139 where: short stacking energy: -78.524 Base-Backbone interact. energy: -0.442 local terms energy: -74.527996 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -11.620 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -20.137 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: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -261.184944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.184944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.256774 (E_RNA) where: Base-Base interactions energy: -174.550 where: short stacking energy: -82.393 Base-Backbone interact. energy: -0.665 local terms energy: -86.041678 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -20.217 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: 449 Temperature: 1.350000 Total energy: -267.533823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.533823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.639300 (E_RNA) where: Base-Base interactions energy: -183.571 where: short stacking energy: -84.227 Base-Backbone interact. energy: -0.208 local terms energy: -83.860242 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -14.795 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -7.232 tors. eta vs tors. theta energy: -19.623 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: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -354.043682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.043682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.309335 (E_RNA) where: Base-Base interactions energy: -241.317 where: short stacking energy: -118.448 Base-Backbone interact. energy: -0.021 local terms energy: -112.971199 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -29.344 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -353.159839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.159839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.159839 (E_RNA) where: Base-Base interactions energy: -244.982 where: short stacking energy: -127.285 Base-Backbone interact. energy: -0.019 local terms energy: -108.158818 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -34.478 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: 450 Temperature: 1.000000 Total energy: -340.469915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.469915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.522582 (E_RNA) where: Base-Base interactions energy: -228.165 where: short stacking energy: -103.134 Base-Backbone interact. energy: -1.026 local terms energy: -111.331733 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -27.453 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: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -343.261722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.261722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.282484 (E_RNA) where: Base-Base interactions energy: -233.606 where: short stacking energy: -113.973 Base-Backbone interact. energy: -0.021 local terms energy: -109.655822 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -32.080 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: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -327.578990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.578990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.835116 (E_RNA) where: Base-Base interactions energy: -229.230 where: short stacking energy: -99.980 Base-Backbone interact. energy: -0.190 local terms energy: -98.414952 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -28.364 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -333.549732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.549732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.870674 (E_RNA) where: Base-Base interactions energy: -227.466 where: short stacking energy: -109.949 Base-Backbone interact. energy: -0.003 local terms energy: -106.400984 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -34.110 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: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -309.284987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.284987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.569291 (E_RNA) where: Base-Base interactions energy: -218.439 where: short stacking energy: -100.191 Base-Backbone interact. energy: 1.616 local terms energy: -92.746868 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -21.885 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: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -264.799341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.799341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.844271 (E_RNA) where: Base-Base interactions energy: -189.194 where: short stacking energy: -83.673 Base-Backbone interact. energy: -0.129 local terms energy: -75.520725 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -8.583 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -17.308 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: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -265.171903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.171903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.292643 (E_RNA) where: Base-Base interactions energy: -190.701 where: short stacking energy: -79.440 Base-Backbone interact. energy: -0.211 local terms energy: -74.381439 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -11.093 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -15.545 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: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -268.104785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.104785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.248268 (E_RNA) where: Base-Base interactions energy: -178.529 where: short stacking energy: -78.001 Base-Backbone interact. energy: -0.162 local terms energy: -89.557386 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -24.942 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: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -368.964825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.964825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.018672 (E_RNA) where: Base-Base interactions energy: -245.857 where: short stacking energy: -119.289 Base-Backbone interact. energy: -0.055 local terms energy: -123.106615 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -33.668 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: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -352.499439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.499439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.630048 (E_RNA) where: Base-Base interactions energy: -233.035 where: short stacking energy: -120.971 Base-Backbone interact. energy: -0.068 local terms energy: -119.527367 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -36.266 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: 451 Temperature: 1.000000 Total energy: -340.883137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.883137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.160890 (E_RNA) where: Base-Base interactions energy: -231.802 where: short stacking energy: -106.766 Base-Backbone interact. energy: -0.104 local terms energy: -109.255147 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -32.311 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -343.941937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.941937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.086199 (E_RNA) where: Base-Base interactions energy: -231.177 where: short stacking energy: -104.949 Base-Backbone interact. energy: -0.064 local terms energy: -112.845278 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -30.850 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: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -343.911057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.911057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.944366 (E_RNA) where: Base-Base interactions energy: -240.611 where: short stacking energy: -114.528 Base-Backbone interact. energy: -0.016 local terms energy: -103.316839 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -30.630 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -319.338607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.338607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.347354 (E_RNA) where: Base-Base interactions energy: -219.674 where: short stacking energy: -93.817 Base-Backbone interact. energy: -0.273 local terms energy: -99.400276 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -24.309 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: 451 Temperature: 1.200000 Total energy: -316.577966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.577966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.784214 (E_RNA) where: Base-Base interactions energy: -213.198 where: short stacking energy: -98.430 Base-Backbone interact. energy: -1.343 local terms energy: -102.243600 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -26.515 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: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -301.458309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.458309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.482553 (E_RNA) where: Base-Base interactions energy: -194.381 where: short stacking energy: -93.464 Base-Backbone interact. energy: 0.178 local terms energy: -107.278887 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -26.933 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: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -255.595082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.595082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.909651 (E_RNA) where: Base-Base interactions energy: -169.567 where: short stacking energy: -76.869 Base-Backbone interact. energy: -0.159 local terms energy: -86.183613 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -16.032 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -270.722400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.722400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.785508 (E_RNA) where: Base-Base interactions energy: -182.494 where: short stacking energy: -81.580 Base-Backbone interact. energy: 0.472 local terms energy: -88.763083 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -18.239 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: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -361.713179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.713179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.855487 (E_RNA) where: Base-Base interactions energy: -242.680 where: short stacking energy: -122.904 Base-Backbone interact. energy: -0.133 local terms energy: -119.042590 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -31.443 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: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -348.717663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.717663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.717663 (E_RNA) where: Base-Base interactions energy: -242.366 where: short stacking energy: -115.742 Base-Backbone interact. energy: -0.304 local terms energy: -106.046726 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -30.298 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: 452 Temperature: 1.000000 Total energy: -346.920106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.920106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.498131 (E_RNA) where: Base-Base interactions energy: -235.492 where: short stacking energy: -117.654 Base-Backbone interact. energy: -0.002 local terms energy: -112.004646 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -33.592 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -336.673940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.673940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.037640 (E_RNA) where: Base-Base interactions energy: -228.219 where: short stacking energy: -105.732 Base-Backbone interact. energy: -0.551 local terms energy: -108.267377 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -27.678 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: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -306.210090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.210090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.239830 (E_RNA) where: Base-Base interactions energy: -200.392 where: short stacking energy: -101.567 Base-Backbone interact. energy: -0.065 local terms energy: -105.782959 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -27.750 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: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -321.297492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.297492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.400838 (E_RNA) where: Base-Base interactions energy: -221.874 where: short stacking energy: -107.351 Base-Backbone interact. energy: -0.049 local terms energy: -99.478084 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -31.110 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: 452 Temperature: 1.200000 Total energy: -281.073826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.073826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.189116 (E_RNA) where: Base-Base interactions energy: -175.787 where: short stacking energy: -82.977 Base-Backbone interact. energy: -0.140 local terms energy: -105.261904 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -25.706 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: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -286.416862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.416862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.480351 (E_RNA) where: Base-Base interactions energy: -188.344 where: short stacking energy: -90.605 Base-Backbone interact. energy: -0.001 local terms energy: -98.135175 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -13.388 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -24.509 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: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -265.135173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.135173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.363810 (E_RNA) where: Base-Base interactions energy: -183.740 where: short stacking energy: -88.635 Base-Backbone interact. energy: -0.001 local terms energy: -81.623405 where: bonds (distance) C4'-P energy: -12.366 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -21.121 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: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -264.941983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.941983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.008844 (E_RNA) where: Base-Base interactions energy: -172.469 where: short stacking energy: -81.072 Base-Backbone interact. energy: 1.059 local terms energy: -93.599196 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -23.830 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: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -355.963828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.963828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.244498 (E_RNA) where: Base-Base interactions energy: -240.157 where: short stacking energy: -117.935 Base-Backbone interact. energy: -0.214 local terms energy: -115.873032 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -29.988 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -350.694135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.694135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.757887 (E_RNA) where: Base-Base interactions energy: -236.546 where: short stacking energy: -108.772 Base-Backbone interact. energy: -0.046 local terms energy: -114.166091 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -29.038 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -344.813591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.813591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.900491 (E_RNA) where: Base-Base interactions energy: -234.317 where: short stacking energy: -116.680 Base-Backbone interact. energy: -0.085 local terms energy: -110.499083 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -31.312 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -325.734065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.734065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.867279 (E_RNA) where: Base-Base interactions energy: -222.541 where: short stacking energy: -101.258 Base-Backbone interact. energy: -0.008 local terms energy: -103.318085 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -26.815 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -315.528055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.528055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.702974 (E_RNA) where: Base-Base interactions energy: -205.642 where: short stacking energy: -101.962 Base-Backbone interact. energy: 0.120 local terms energy: -110.180560 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -30.965 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -314.397561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.397561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.626785 (E_RNA) where: Base-Base interactions energy: -215.231 where: short stacking energy: -105.573 Base-Backbone interact. energy: -0.020 local terms energy: -99.375586 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -13.428 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -28.234 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: 453 Temperature: 1.200000 Total energy: -275.603447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.603447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.753846 (E_RNA) where: Base-Base interactions energy: -195.187 where: short stacking energy: -89.738 Base-Backbone interact. energy: -0.127 local terms energy: -80.440157 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -11.718 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -23.777 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: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -280.115106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.115106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.162799 (E_RNA) where: Base-Base interactions energy: -189.486 where: short stacking energy: -81.740 Base-Backbone interact. energy: -0.143 local terms energy: -90.533725 where: bonds (distance) C4'-P energy: -12.809 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -20.707 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: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -290.415376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.415376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.468291 (E_RNA) where: Base-Base interactions energy: -204.852 where: short stacking energy: -104.164 Base-Backbone interact. energy: -0.133 local terms energy: -85.483177 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -12.398 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -25.516 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: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -274.452510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.452510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.456359 (E_RNA) where: Base-Base interactions energy: -186.982 where: short stacking energy: -79.562 Base-Backbone interact. energy: 1.298 local terms energy: -88.772465 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -18.934 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: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -357.005979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.005979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.099602 (E_RNA) where: Base-Base interactions energy: -241.258 where: short stacking energy: -117.528 Base-Backbone interact. energy: 0.973 local terms energy: -116.814901 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -31.017 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: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -355.054681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.054681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.317135 (E_RNA) where: Base-Base interactions energy: -238.140 where: short stacking energy: -110.295 Base-Backbone interact. energy: -0.016 local terms energy: -117.161958 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -33.650 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: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -347.504263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.504263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.743510 (E_RNA) where: Base-Base interactions energy: -233.614 where: short stacking energy: -105.109 Base-Backbone interact. energy: -0.105 local terms energy: -114.023837 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -26.784 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -350.937331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.937331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.298065 (E_RNA) where: Base-Base interactions energy: -238.251 where: short stacking energy: -120.898 Base-Backbone interact. energy: -0.025 local terms energy: -113.022572 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -32.456 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -332.373442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.373442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.883707 (E_RNA) where: Base-Base interactions energy: -224.130 where: short stacking energy: -102.597 Base-Backbone interact. energy: -0.005 local terms energy: -108.748726 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -30.626 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -323.630387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.630387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.645601 (E_RNA) where: Base-Base interactions energy: -223.114 where: short stacking energy: -103.432 Base-Backbone interact. energy: -0.027 local terms energy: -100.504692 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -27.893 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: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -295.194636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.194636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.200943 (E_RNA) where: Base-Base interactions energy: -204.147 where: short stacking energy: -86.533 Base-Backbone interact. energy: -0.149 local terms energy: -90.904699 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -24.834 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: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -276.253213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.253213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.327293 (E_RNA) where: Base-Base interactions energy: -183.316 where: short stacking energy: -78.543 Base-Backbone interact. energy: -0.217 local terms energy: -92.794903 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -19.015 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: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -280.912847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.912847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.957716 (E_RNA) where: Base-Base interactions energy: -193.715 where: short stacking energy: -82.505 Base-Backbone interact. energy: 0.166 local terms energy: -87.408799 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -18.459 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: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -295.703329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.703329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.928952 (E_RNA) where: Base-Base interactions energy: -206.683 where: short stacking energy: -91.868 Base-Backbone interact. energy: -0.032 local terms energy: -89.214316 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -19.034 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: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -362.864356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.864356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.176178 (E_RNA) where: Base-Base interactions energy: -241.691 where: short stacking energy: -118.693 Base-Backbone interact. energy: -0.004 local terms energy: -121.481130 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -32.284 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: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -353.126309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.126309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.206871 (E_RNA) where: Base-Base interactions energy: -242.590 where: short stacking energy: -117.543 Base-Backbone interact. energy: -0.004 local terms energy: -110.613280 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -33.057 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -347.171545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.171545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.409111 (E_RNA) where: Base-Base interactions energy: -233.507 where: short stacking energy: -119.153 Base-Backbone interact. energy: -0.136 local terms energy: -113.765586 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -30.401 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: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -339.027533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.027533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.207128 (E_RNA) where: Base-Base interactions energy: -234.075 where: short stacking energy: -107.057 Base-Backbone interact. energy: -0.590 local terms energy: -104.541809 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -30.019 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: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -312.843896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.843896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.137437 (E_RNA) where: Base-Base interactions energy: -210.421 where: short stacking energy: -93.628 Base-Backbone interact. energy: -0.224 local terms energy: -102.492637 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -23.842 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -301.095248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.095248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.244591 (E_RNA) where: Base-Base interactions energy: -202.311 where: short stacking energy: -103.731 Base-Backbone interact. energy: -1.431 local terms energy: -97.503142 where: bonds (distance) C4'-P energy: -8.915 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -30.695 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: 455 Temperature: 1.200000 Total energy: -324.323021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.323021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.428482 (E_RNA) where: Base-Base interactions energy: -215.981 where: short stacking energy: -107.696 Base-Backbone interact. energy: -0.191 local terms energy: -108.257201 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -27.226 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: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -283.727868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.727868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.838046 (E_RNA) where: Base-Base interactions energy: -184.464 where: short stacking energy: -76.535 Base-Backbone interact. energy: -0.078 local terms energy: -99.295867 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -21.174 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: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -275.861615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.861615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.940305 (E_RNA) where: Base-Base interactions energy: -186.727 where: short stacking energy: -98.142 Base-Backbone interact. energy: -0.434 local terms energy: -88.779316 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -21.048 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: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -250.404995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.404995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.471958 (E_RNA) where: Base-Base interactions energy: -170.757 where: short stacking energy: -70.378 Base-Backbone interact. energy: 0.104 local terms energy: -79.818566 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -10.893 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -15.434 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: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -358.824828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.824828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.866735 (E_RNA) where: Base-Base interactions energy: -245.436 where: short stacking energy: -118.204 Base-Backbone interact. energy: 0.342 local terms energy: -113.772135 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -33.265 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: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -350.739540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.739540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.796209 (E_RNA) where: Base-Base interactions energy: -239.428 where: short stacking energy: -103.483 Base-Backbone interact. energy: -0.003 local terms energy: -111.365834 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -30.361 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: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -355.769593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.769593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.791013 (E_RNA) where: Base-Base interactions energy: -244.529 where: short stacking energy: -113.052 Base-Backbone interact. energy: -0.003 local terms energy: -111.258431 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -31.604 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: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -346.713734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.713734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.827040 (E_RNA) where: Base-Base interactions energy: -237.800 where: short stacking energy: -115.537 Base-Backbone interact. energy: -0.034 local terms energy: -108.992773 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -29.503 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -344.183179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.183179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.216612 (E_RNA) where: Base-Base interactions energy: -235.711 where: short stacking energy: -115.696 Base-Backbone interact. energy: -0.035 local terms energy: -108.470142 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -32.458 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: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -295.256738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.256738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.256738 (E_RNA) where: Base-Base interactions energy: -187.636 where: short stacking energy: -88.837 Base-Backbone interact. energy: 0.436 local terms energy: -108.056656 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -24.185 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: 456 Temperature: 1.200000 Total energy: -293.451727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.451727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.726847 (E_RNA) where: Base-Base interactions energy: -197.800 where: short stacking energy: -100.342 Base-Backbone interact. energy: -0.165 local terms energy: -95.761844 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -25.747 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -284.544666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.544666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.730813 (E_RNA) where: Base-Base interactions energy: -200.129 where: short stacking energy: -79.129 Base-Backbone interact. energy: -0.036 local terms energy: -84.565951 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -14.627 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: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -281.768895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.768895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.924079 (E_RNA) where: Base-Base interactions energy: -189.461 where: short stacking energy: -94.400 Base-Backbone interact. energy: -0.553 local terms energy: -91.910093 where: bonds (distance) C4'-P energy: -10.842 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -23.772 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: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -269.730290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.730290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.977438 (E_RNA) where: Base-Base interactions energy: -191.507 where: short stacking energy: -84.263 Base-Backbone interact. energy: -0.129 local terms energy: -78.342249 where: bonds (distance) C4'-P energy: -9.124 bonds (distance) P-C4' energy: -14.221 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -18.422 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -354.196889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.196889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.253453 (E_RNA) where: Base-Base interactions energy: -245.818 where: short stacking energy: -112.939 Base-Backbone interact. energy: -0.056 local terms energy: -108.379231 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -30.441 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: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -365.027776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.027776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.426638 (E_RNA) where: Base-Base interactions energy: -253.223 where: short stacking energy: -114.787 Base-Backbone interact. energy: 0.053 local terms energy: -112.256344 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -28.958 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -348.235971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.235971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.542051 (E_RNA) where: Base-Base interactions energy: -239.457 where: short stacking energy: -103.048 Base-Backbone interact. energy: -0.145 local terms energy: -108.940125 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -29.736 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: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -341.429338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.429338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.453182 (E_RNA) where: Base-Base interactions energy: -232.901 where: short stacking energy: -106.226 Base-Backbone interact. energy: -0.014 local terms energy: -108.537809 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -31.673 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: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -316.286470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.286470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.462926 (E_RNA) where: Base-Base interactions energy: -218.626 where: short stacking energy: -110.134 Base-Backbone interact. energy: -0.090 local terms energy: -97.747376 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -24.829 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -286.819356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.819356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.920507 (E_RNA) where: Base-Base interactions energy: -185.462 where: short stacking energy: -96.244 Base-Backbone interact. energy: -0.339 local terms energy: -101.119991 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -25.393 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -296.717643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.717643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.776753 (E_RNA) where: Base-Base interactions energy: -199.961 where: short stacking energy: -97.231 Base-Backbone interact. energy: -0.223 local terms energy: -96.593147 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -27.647 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: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -294.527539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.527539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.721923 (E_RNA) where: Base-Base interactions energy: -194.981 where: short stacking energy: -80.775 Base-Backbone interact. energy: -0.296 local terms energy: -99.445326 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -20.838 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: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -274.599005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.599005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.916201 (E_RNA) where: Base-Base interactions energy: -189.010 where: short stacking energy: -78.601 Base-Backbone interact. energy: -0.085 local terms energy: -85.820379 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -19.951 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -272.462667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.462667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.770752 (E_RNA) where: Base-Base interactions energy: -188.365 where: short stacking energy: -80.743 Base-Backbone interact. energy: -0.167 local terms energy: -84.238941 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -19.826 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -373.528810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.528810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.628992 (E_RNA) where: Base-Base interactions energy: -260.878 where: short stacking energy: -120.455 Base-Backbone interact. energy: -0.046 local terms energy: -112.705598 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -32.518 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -353.389816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.389816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.505207 (E_RNA) where: Base-Base interactions energy: -241.862 where: short stacking energy: -121.604 Base-Backbone interact. energy: -0.005 local terms energy: -111.638186 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -32.490 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -354.311076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.311076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.382214 (E_RNA) where: Base-Base interactions energy: -247.052 where: short stacking energy: -108.154 Base-Backbone interact. energy: -0.060 local terms energy: -107.269965 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -25.107 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: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -339.860355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.860355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.988855 (E_RNA) where: Base-Base interactions energy: -232.008 where: short stacking energy: -111.655 Base-Backbone interact. energy: -0.032 local terms energy: -107.948727 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -35.987 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: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -312.661006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.661006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.069995 (E_RNA) where: Base-Base interactions energy: -212.244 where: short stacking energy: -101.694 Base-Backbone interact. energy: -0.077 local terms energy: -100.748796 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -21.870 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: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -332.587372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.587372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.650321 (E_RNA) where: Base-Base interactions energy: -230.385 where: short stacking energy: -106.643 Base-Backbone interact. energy: -0.176 local terms energy: -102.089548 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -28.590 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -320.028890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.028890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.158502 (E_RNA) where: Base-Base interactions energy: -218.025 where: short stacking energy: -106.861 Base-Backbone interact. energy: -0.018 local terms energy: -102.116238 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -29.654 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: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -296.773499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.773499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.837769 (E_RNA) where: Base-Base interactions energy: -201.509 where: short stacking energy: -88.742 Base-Backbone interact. energy: 0.757 local terms energy: -96.085758 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -24.107 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: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -279.587842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.587842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.699941 (E_RNA) where: Base-Base interactions energy: -183.847 where: short stacking energy: -90.662 Base-Backbone interact. energy: 0.120 local terms energy: -95.972684 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -19.473 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -278.006671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.006671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.225423 (E_RNA) where: Base-Base interactions energy: -197.403 where: short stacking energy: -83.322 Base-Backbone interact. energy: -0.099 local terms energy: -80.723515 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -17.866 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: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -369.197251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.197251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.286806 (E_RNA) where: Base-Base interactions energy: -262.853 where: short stacking energy: -124.559 Base-Backbone interact. energy: -0.004 local terms energy: -106.429772 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -31.185 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: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -346.935648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.935648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.952288 (E_RNA) where: Base-Base interactions energy: -235.059 where: short stacking energy: -113.918 Base-Backbone interact. energy: -0.034 local terms energy: -111.859730 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -30.383 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -347.079512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.079512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.108829 (E_RNA) where: Base-Base interactions energy: -235.623 where: short stacking energy: -116.927 Base-Backbone interact. energy: -0.007 local terms energy: -111.479007 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -31.771 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -337.610538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.610538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.635861 (E_RNA) where: Base-Base interactions energy: -232.447 where: short stacking energy: -112.249 Base-Backbone interact. energy: -0.239 local terms energy: -104.950187 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -31.533 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: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -316.173663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.173663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.199210 (E_RNA) where: Base-Base interactions energy: -213.450 where: short stacking energy: -101.172 Base-Backbone interact. energy: -0.509 local terms energy: -102.240761 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -23.648 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: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -336.690100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.690100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.987200 (E_RNA) where: Base-Base interactions energy: -224.495 where: short stacking energy: -107.724 Base-Backbone interact. energy: -0.072 local terms energy: -112.419503 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -30.188 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -320.777035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.777035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.005853 (E_RNA) where: Base-Base interactions energy: -219.494 where: short stacking energy: -100.779 Base-Backbone interact. energy: -0.156 local terms energy: -101.355501 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -29.426 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -282.235149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.235149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.442827 (E_RNA) where: Base-Base interactions energy: -195.004 where: short stacking energy: -89.997 Base-Backbone interact. energy: 1.871 local terms energy: -89.309146 where: bonds (distance) C4'-P energy: -11.258 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -23.132 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: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -279.372343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.372343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.789621 (E_RNA) where: Base-Base interactions energy: -195.057 where: short stacking energy: -88.225 Base-Backbone interact. energy: 0.671 local terms energy: -85.403760 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -17.786 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -281.912749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.912749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.048823 (E_RNA) where: Base-Base interactions energy: -200.710 where: short stacking energy: -92.927 Base-Backbone interact. energy: -0.177 local terms energy: -81.161401 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -12.271 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -22.766 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: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -352.569139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.569139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.721953 (E_RNA) where: Base-Base interactions energy: -240.940 where: short stacking energy: -118.606 Base-Backbone interact. energy: -0.033 local terms energy: -111.748518 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -32.231 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: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -353.646566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.646566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.056012 (E_RNA) where: Base-Base interactions energy: -238.559 where: short stacking energy: -104.198 Base-Backbone interact. energy: -0.161 local terms energy: -115.335522 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -28.573 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -346.697626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.697626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.981542 (E_RNA) where: Base-Base interactions energy: -234.609 where: short stacking energy: -106.047 Base-Backbone interact. energy: -0.102 local terms energy: -112.271370 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -29.741 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -329.622165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.622165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.747093 (E_RNA) where: Base-Base interactions energy: -220.172 where: short stacking energy: -102.023 Base-Backbone interact. energy: -0.198 local terms energy: -109.377426 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -32.440 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: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -343.400266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.400266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.694535 (E_RNA) where: Base-Base interactions energy: -233.382 where: short stacking energy: -110.069 Base-Backbone interact. energy: -0.002 local terms energy: -110.310066 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -29.637 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -288.335268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.335268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.579435 (E_RNA) where: Base-Base interactions energy: -193.462 where: short stacking energy: -95.728 Base-Backbone interact. energy: -0.051 local terms energy: -95.066301 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -25.568 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: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -310.168808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.168808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.184728 (E_RNA) where: Base-Base interactions energy: -207.056 where: short stacking energy: -96.432 Base-Backbone interact. energy: 0.024 local terms energy: -103.151840 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -25.449 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: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -299.042242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.042242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.368515 (E_RNA) where: Base-Base interactions energy: -198.472 where: short stacking energy: -83.954 Base-Backbone interact. energy: -0.149 local terms energy: -100.747382 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -22.950 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -280.605484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.605484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.688304 (E_RNA) where: Base-Base interactions energy: -196.946 where: short stacking energy: -94.142 Base-Backbone interact. energy: -0.270 local terms energy: -83.472466 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -13.476 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -23.954 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: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -268.103272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.103272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.146414 (E_RNA) where: Base-Base interactions energy: -187.512 where: short stacking energy: -80.212 Base-Backbone interact. energy: -0.279 local terms energy: -80.355430 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -20.680 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: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -360.156096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.156096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.334777 (E_RNA) where: Base-Base interactions energy: -245.204 where: short stacking energy: -116.670 Base-Backbone interact. energy: -0.230 local terms energy: -114.900455 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -32.264 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -360.279195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.279195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.465964 (E_RNA) where: Base-Base interactions energy: -244.048 where: short stacking energy: -114.747 Base-Backbone interact. energy: -0.374 local terms energy: -116.043259 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -350.930597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.930597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.069042 (E_RNA) where: Base-Base interactions energy: -239.762 where: short stacking energy: -108.813 Base-Backbone interact. energy: -0.001 local terms energy: -111.305423 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -30.629 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: 461 Temperature: 1.050000 Total energy: -332.742800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.742800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.033333 (E_RNA) where: Base-Base interactions energy: -225.193 where: short stacking energy: -105.507 Base-Backbone interact. energy: -0.015 local terms energy: -107.824856 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -28.497 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: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -329.732397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.732397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.781557 (E_RNA) where: Base-Base interactions energy: -224.868 where: short stacking energy: -97.309 Base-Backbone interact. energy: -0.806 local terms energy: -104.107126 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -25.703 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: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -324.331778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.331778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.399471 (E_RNA) where: Base-Base interactions energy: -216.410 where: short stacking energy: -101.757 Base-Backbone interact. energy: -0.001 local terms energy: -107.988007 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -29.469 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: 461 Temperature: 1.200000 Total energy: -283.324845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.324845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.642581 (E_RNA) where: Base-Base interactions energy: -189.438 where: short stacking energy: -90.029 Base-Backbone interact. energy: -0.625 local terms energy: -93.579438 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -22.246 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: 461 Temperature: 1.250000 Total energy: -274.678922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.678922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.726905 (E_RNA) where: Base-Base interactions energy: -177.478 where: short stacking energy: -83.283 Base-Backbone interact. energy: 0.612 local terms energy: -97.860610 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -22.231 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -279.137572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.137572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.259870 (E_RNA) where: Base-Base interactions energy: -192.425 where: short stacking energy: -77.761 Base-Backbone interact. energy: 3.273 local terms energy: -90.107859 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -21.071 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: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -260.114250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.114250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.192540 (E_RNA) where: Base-Base interactions energy: -179.508 where: short stacking energy: -82.844 Base-Backbone interact. energy: -0.096 local terms energy: -80.588948 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -10.888 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -21.548 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: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -363.771256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.771256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.015793 (E_RNA) where: Base-Base interactions energy: -240.866 where: short stacking energy: -113.103 Base-Backbone interact. energy: 0.023 local terms energy: -123.172890 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -350.099406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.099406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.193218 (E_RNA) where: Base-Base interactions energy: -237.815 where: short stacking energy: -107.432 Base-Backbone interact. energy: -0.016 local terms energy: -112.361939 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -29.150 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: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -342.694240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.694240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.775729 (E_RNA) where: Base-Base interactions energy: -238.303 where: short stacking energy: -114.668 Base-Backbone interact. energy: -0.029 local terms energy: -104.443974 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -31.937 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: 462 Temperature: 1.050000 Total energy: -344.348418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.348418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.352291 (E_RNA) where: Base-Base interactions energy: -232.802 where: short stacking energy: -113.267 Base-Backbone interact. energy: 0.654 local terms energy: -112.204079 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -326.777188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.777188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.171256 (E_RNA) where: Base-Base interactions energy: -218.308 where: short stacking energy: -90.996 Base-Backbone interact. energy: 0.293 local terms energy: -109.156364 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -23.858 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: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -316.608058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.608058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.612810 (E_RNA) where: Base-Base interactions energy: -226.498 where: short stacking energy: -103.004 Base-Backbone interact. energy: -0.102 local terms energy: -90.012878 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: -29.116 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -295.822022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.822022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.841446 (E_RNA) where: Base-Base interactions energy: -199.562 where: short stacking energy: -88.642 Base-Backbone interact. energy: -0.123 local terms energy: -96.155562 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -26.738 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: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -294.807790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.807790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.037612 (E_RNA) where: Base-Base interactions energy: -205.650 where: short stacking energy: -97.968 Base-Backbone interact. energy: -0.268 local terms energy: -89.119416 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -26.042 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: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -274.656848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.656848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.675961 (E_RNA) where: Base-Base interactions energy: -183.794 where: short stacking energy: -90.210 Base-Backbone interact. energy: 0.520 local terms energy: -91.402478 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -20.900 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: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -260.978236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.978236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.101000 (E_RNA) where: Base-Base interactions energy: -165.724 where: short stacking energy: -77.439 Base-Backbone interact. energy: -0.031 local terms energy: -95.346303 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -15.662 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: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -365.023808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.023808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.176721 (E_RNA) where: Base-Base interactions energy: -240.886 where: short stacking energy: -115.555 Base-Backbone interact. energy: -0.044 local terms energy: -124.246709 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -32.586 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: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -352.116941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.116941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.292768 (E_RNA) where: Base-Base interactions energy: -232.078 where: short stacking energy: -119.045 Base-Backbone interact. energy: -0.101 local terms energy: -120.114517 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -34.674 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -342.054233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.054233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.328388 (E_RNA) where: Base-Base interactions energy: -229.426 where: short stacking energy: -117.837 Base-Backbone interact. energy: -0.026 local terms energy: -112.876811 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -332.036739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.036739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.085387 (E_RNA) where: Base-Base interactions energy: -225.938 where: short stacking energy: -109.981 Base-Backbone interact. energy: -0.012 local terms energy: -106.134661 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -32.337 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: 463 Temperature: 1.100000 Total energy: -342.695913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.695913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.712984 (E_RNA) where: Base-Base interactions energy: -236.492 where: short stacking energy: -99.725 Base-Backbone interact. energy: -0.101 local terms energy: -106.119643 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -29.509 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: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -318.787080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.787080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.877512 (E_RNA) where: Base-Base interactions energy: -215.530 where: short stacking energy: -96.792 Base-Backbone interact. energy: -0.096 local terms energy: -103.251399 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -24.722 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -305.719887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.719887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.719887 (E_RNA) where: Base-Base interactions energy: -206.402 where: short stacking energy: -106.008 Base-Backbone interact. energy: -0.008 local terms energy: -99.310393 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -11.634 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -30.636 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: 463 Temperature: 1.250000 Total energy: -316.370839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.370839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.441228 (E_RNA) where: Base-Base interactions energy: -225.031 where: short stacking energy: -100.923 Base-Backbone interact. energy: 0.821 local terms energy: -92.231482 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -24.300 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: 5 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -267.583429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.583429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.643303 (E_RNA) where: Base-Base interactions energy: -179.622 where: short stacking energy: -73.598 Base-Backbone interact. energy: -0.772 local terms energy: -87.249344 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -16.279 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: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -267.070803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.070803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.425713 (E_RNA) where: Base-Base interactions energy: -178.973 where: short stacking energy: -82.795 Base-Backbone interact. energy: -0.300 local terms energy: -88.153292 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -16.518 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -363.188160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.188160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.392177 (E_RNA) where: Base-Base interactions energy: -250.283 where: short stacking energy: -115.833 Base-Backbone interact. energy: -0.262 local terms energy: -112.846895 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -350.158227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.158227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.216828 (E_RNA) where: Base-Base interactions energy: -235.485 where: short stacking energy: -111.388 Base-Backbone interact. energy: -0.105 local terms energy: -114.626223 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -29.176 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: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -342.189539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.189539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.198592 (E_RNA) where: Base-Base interactions energy: -232.286 where: short stacking energy: -104.181 Base-Backbone interact. energy: 1.557 local terms energy: -111.470031 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -24.753 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: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -331.155747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.155747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.407077 (E_RNA) where: Base-Base interactions energy: -223.932 where: short stacking energy: -92.997 Base-Backbone interact. energy: -0.217 local terms energy: -107.258365 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -28.040 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -341.193893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.193893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.392125 (E_RNA) where: Base-Base interactions energy: -230.076 where: short stacking energy: -105.314 Base-Backbone interact. energy: -0.295 local terms energy: -111.020657 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -29.431 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -325.412904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.412904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.588648 (E_RNA) where: Base-Base interactions energy: -217.497 where: short stacking energy: -99.407 Base-Backbone interact. energy: -0.069 local terms energy: -108.022791 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -27.579 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: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -315.437399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.437399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.828554 (E_RNA) where: Base-Base interactions energy: -212.685 where: short stacking energy: -102.732 Base-Backbone interact. energy: -0.276 local terms energy: -102.867567 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -28.685 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -300.618532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.618532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.702941 (E_RNA) where: Base-Base interactions energy: -198.007 where: short stacking energy: -89.003 Base-Backbone interact. energy: 0.711 local terms energy: -103.406912 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -25.065 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: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -260.142957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.142957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.483845 (E_RNA) where: Base-Base interactions energy: -171.169 where: short stacking energy: -79.020 Base-Backbone interact. energy: 0.236 local terms energy: -89.551163 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -23.824 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: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -272.891279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.891279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.118724 (E_RNA) where: Base-Base interactions energy: -176.045 where: short stacking energy: -83.643 Base-Backbone interact. energy: -0.101 local terms energy: -96.972849 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -23.242 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -353.693497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.693497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.866089 (E_RNA) where: Base-Base interactions energy: -244.488 where: short stacking energy: -103.024 Base-Backbone interact. energy: -0.133 local terms energy: -109.245575 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -24.928 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: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -345.087385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.087385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.145312 (E_RNA) where: Base-Base interactions energy: -228.545 where: short stacking energy: -100.958 Base-Backbone interact. energy: -0.124 local terms energy: -116.475567 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -27.263 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: 465 Temperature: 1.000000 Total energy: -352.042122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.042122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.081267 (E_RNA) where: Base-Base interactions energy: -242.875 where: short stacking energy: -116.366 Base-Backbone interact. energy: -0.008 local terms energy: -109.198349 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -29.870 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: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -343.026124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.026124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.253171 (E_RNA) where: Base-Base interactions energy: -237.600 where: short stacking energy: -102.380 Base-Backbone interact. energy: -0.310 local terms energy: -105.343705 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -26.619 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: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -342.763380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.763380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.236347 (E_RNA) where: Base-Base interactions energy: -244.601 where: short stacking energy: -105.336 Base-Backbone interact. energy: -0.857 local terms energy: -97.777693 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -30.223 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -324.641517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.641517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.714293 (E_RNA) where: Base-Base interactions energy: -214.549 where: short stacking energy: -100.406 Base-Backbone interact. energy: -0.103 local terms energy: -110.062009 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -27.708 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -321.936006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.936006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.983932 (E_RNA) where: Base-Base interactions energy: -221.037 where: short stacking energy: -104.879 Base-Backbone interact. energy: -0.132 local terms energy: -100.815076 where: bonds (distance) C4'-P energy: -12.850 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -29.749 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -290.068794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.068794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.087670 (E_RNA) where: Base-Base interactions energy: -187.105 where: short stacking energy: -91.722 Base-Backbone interact. energy: -0.104 local terms energy: -102.878494 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -28.416 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: 465 Temperature: 1.300000 Total energy: -272.672260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.672260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.719858 (E_RNA) where: Base-Base interactions energy: -185.702 where: short stacking energy: -87.759 Base-Backbone interact. energy: -0.033 local terms energy: -86.985027 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -20.901 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: 10, replica: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -272.584867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.584867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.616041 (E_RNA) where: Base-Base interactions energy: -180.628 where: short stacking energy: -79.405 Base-Backbone interact. energy: -0.478 local terms energy: -91.509896 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -17.326 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: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -348.330227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.330227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.330227 (E_RNA) where: Base-Base interactions energy: -234.305 where: short stacking energy: -108.685 Base-Backbone interact. energy: -0.167 local terms energy: -113.858880 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -30.065 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -359.619165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.619165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.684240 (E_RNA) where: Base-Base interactions energy: -249.230 where: short stacking energy: -116.875 Base-Backbone interact. energy: -0.088 local terms energy: -110.365804 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -31.255 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: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -351.169479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.169479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.308217 (E_RNA) where: Base-Base interactions energy: -238.586 where: short stacking energy: -100.848 Base-Backbone interact. energy: -0.195 local terms energy: -112.527858 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -28.518 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: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -332.556651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.556651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.974207 (E_RNA) where: Base-Base interactions energy: -229.500 where: short stacking energy: -107.707 Base-Backbone interact. energy: -0.161 local terms energy: -103.313722 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -32.676 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -339.399242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.399242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.403836 (E_RNA) where: Base-Base interactions energy: -237.280 where: short stacking energy: -101.531 Base-Backbone interact. energy: -0.289 local terms energy: -101.834901 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -30.510 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: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -315.113942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.113942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.113942 (E_RNA) where: Base-Base interactions energy: -209.232 where: short stacking energy: -91.487 Base-Backbone interact. energy: -0.200 local terms energy: -105.681611 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -27.207 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: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -285.502486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.502486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.542789 (E_RNA) where: Base-Base interactions energy: -186.539 where: short stacking energy: -90.434 Base-Backbone interact. energy: -0.031 local terms energy: -98.973245 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -22.611 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: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -302.789535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.789535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.947576 (E_RNA) where: Base-Base interactions energy: -208.487 where: short stacking energy: -91.913 Base-Backbone interact. energy: -0.022 local terms energy: -94.439299 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -23.963 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: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -290.098388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.098388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.367033 (E_RNA) where: Base-Base interactions energy: -202.836 where: short stacking energy: -95.324 Base-Backbone interact. energy: -0.063 local terms energy: -87.468297 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -26.423 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -267.595579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.595579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.714440 (E_RNA) where: Base-Base interactions energy: -181.559 where: short stacking energy: -81.249 Base-Backbone interact. energy: -0.244 local terms energy: -85.911282 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -20.853 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: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -359.597917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.597917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.956326 (E_RNA) where: Base-Base interactions energy: -241.936 where: short stacking energy: -105.054 Base-Backbone interact. energy: -0.012 local terms energy: -118.008430 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -32.587 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: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -356.847927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.847927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.933714 (E_RNA) where: Base-Base interactions energy: -249.918 where: short stacking energy: -107.834 Base-Backbone interact. energy: -0.004 local terms energy: -107.011113 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -29.348 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: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -342.836616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.836616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.047807 (E_RNA) where: Base-Base interactions energy: -233.724 where: short stacking energy: -102.217 Base-Backbone interact. energy: -0.445 local terms energy: -108.878776 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -29.203 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: 467 Temperature: 1.050000 Total energy: -341.182315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.182315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.359952 (E_RNA) where: Base-Base interactions energy: -229.305 where: short stacking energy: -111.614 Base-Backbone interact. energy: -0.816 local terms energy: -111.238894 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -28.169 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -329.721613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.721613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.790400 (E_RNA) where: Base-Base interactions energy: -223.182 where: short stacking energy: -100.379 Base-Backbone interact. energy: 0.094 local terms energy: -106.701869 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -27.197 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: 467 Temperature: 1.150000 Total energy: -318.631995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.631995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.751129 (E_RNA) where: Base-Base interactions energy: -214.650 where: short stacking energy: -98.432 Base-Backbone interact. energy: -0.008 local terms energy: -104.092603 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -24.335 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -280.431254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.431254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.514050 (E_RNA) where: Base-Base interactions energy: -191.929 where: short stacking energy: -83.356 Base-Backbone interact. energy: -0.599 local terms energy: -87.985515 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -19.114 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: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -278.067072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.067072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.100191 (E_RNA) where: Base-Base interactions energy: -181.215 where: short stacking energy: -83.530 Base-Backbone interact. energy: -0.293 local terms energy: -96.591717 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -26.625 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: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -270.656279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.656279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.794226 (E_RNA) where: Base-Base interactions energy: -180.832 where: short stacking energy: -80.886 Base-Backbone interact. energy: -0.117 local terms energy: -89.845222 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -24.647 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: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -263.099580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.099580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.774393 (E_RNA) where: Base-Base interactions energy: -177.352 where: short stacking energy: -78.872 Base-Backbone interact. energy: -0.101 local terms energy: -86.321705 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -17.829 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -361.464939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.464939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.475976 (E_RNA) where: Base-Base interactions energy: -243.962 where: short stacking energy: -111.725 Base-Backbone interact. energy: -0.098 local terms energy: -117.415564 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -28.084 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -353.044778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.044778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.097658 (E_RNA) where: Base-Base interactions energy: -239.259 where: short stacking energy: -115.544 Base-Backbone interact. energy: -0.025 local terms energy: -113.814368 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -29.726 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: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -349.185938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.185938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.229803 (E_RNA) where: Base-Base interactions energy: -241.830 where: short stacking energy: -102.068 Base-Backbone interact. energy: -0.052 local terms energy: -107.348501 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -30.936 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: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -335.127199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.127199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.238242 (E_RNA) where: Base-Base interactions energy: -227.775 where: short stacking energy: -103.711 Base-Backbone interact. energy: -0.015 local terms energy: -107.448611 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -29.528 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: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -330.207918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.207918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.514871 (E_RNA) where: Base-Base interactions energy: -222.924 where: short stacking energy: -107.347 Base-Backbone interact. energy: -0.204 local terms energy: -107.387476 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -26.608 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: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -323.943717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.943717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.092871 (E_RNA) where: Base-Base interactions energy: -222.004 where: short stacking energy: -104.893 Base-Backbone interact. energy: -0.016 local terms energy: -102.072909 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -32.990 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -298.542860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.542860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.814770 (E_RNA) where: Base-Base interactions energy: -198.182 where: short stacking energy: -94.481 Base-Backbone interact. energy: -0.875 local terms energy: -99.757614 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -24.280 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -277.816456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.816456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.909009 (E_RNA) where: Base-Base interactions energy: -186.129 where: short stacking energy: -88.541 Base-Backbone interact. energy: 0.188 local terms energy: -91.968044 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -8.602 tors. eta vs tors. theta energy: -22.145 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: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -274.300544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.300544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.509108 (E_RNA) where: Base-Base interactions energy: -192.414 where: short stacking energy: -90.764 Base-Backbone interact. energy: -0.799 local terms energy: -81.295886 where: bonds (distance) C4'-P energy: -10.145 bonds (distance) P-C4' energy: -13.674 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -20.668 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: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -282.668505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.668505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.095389 (E_RNA) where: Base-Base interactions energy: -180.031 where: short stacking energy: -87.625 Base-Backbone interact. energy: -0.086 local terms energy: -102.978600 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -23.419 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: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -368.360497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.360497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.384417 (E_RNA) where: Base-Base interactions energy: -260.133 where: short stacking energy: -118.231 Base-Backbone interact. energy: -0.429 local terms energy: -107.823241 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -30.313 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: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -350.775298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.775298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.775298 (E_RNA) where: Base-Base interactions energy: -239.972 where: short stacking energy: -117.426 Base-Backbone interact. energy: -0.002 local terms energy: -110.801330 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -30.737 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: 469 Temperature: 1.000000 Total energy: -337.175988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.175988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.195585 (E_RNA) where: Base-Base interactions energy: -240.903 where: short stacking energy: -108.281 Base-Backbone interact. energy: -0.564 local terms energy: -95.728991 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -24.339 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: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -335.932151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.932151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.207875 (E_RNA) where: Base-Base interactions energy: -224.205 where: short stacking energy: -105.158 Base-Backbone interact. energy: -0.086 local terms energy: -111.916750 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -28.485 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: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -326.023857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.023857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.263878 (E_RNA) where: Base-Base interactions energy: -215.970 where: short stacking energy: -95.396 Base-Backbone interact. energy: -0.489 local terms energy: -109.805106 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -24.423 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: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -305.951468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.951468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.073259 (E_RNA) where: Base-Base interactions energy: -206.441 where: short stacking energy: -97.724 Base-Backbone interact. energy: -0.015 local terms energy: -99.617172 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -27.420 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -283.302863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.302863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.628432 (E_RNA) where: Base-Base interactions energy: -193.013 where: short stacking energy: -89.783 Base-Backbone interact. energy: -0.455 local terms energy: -90.160261 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -25.055 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -285.288003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.288003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.310411 (E_RNA) where: Base-Base interactions energy: -186.945 where: short stacking energy: -89.175 Base-Backbone interact. energy: -0.688 local terms energy: -97.677282 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -23.996 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: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -274.296277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.296277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.680312 (E_RNA) where: Base-Base interactions energy: -182.763 where: short stacking energy: -85.203 Base-Backbone interact. energy: -0.191 local terms energy: -91.726119 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -18.776 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: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -272.273880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.273880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.357876 (E_RNA) where: Base-Base interactions energy: -181.483 where: short stacking energy: -81.172 Base-Backbone interact. energy: -0.075 local terms energy: -90.800631 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -13.220 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -24.914 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: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -355.379040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.379040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.419808 (E_RNA) where: Base-Base interactions energy: -245.461 where: short stacking energy: -112.376 Base-Backbone interact. energy: -0.185 local terms energy: -109.773757 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -30.721 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -348.869645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.869645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.933067 (E_RNA) where: Base-Base interactions energy: -233.484 where: short stacking energy: -114.485 Base-Backbone interact. energy: -0.086 local terms energy: -115.363535 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -32.511 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: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -354.569965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.569965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.671430 (E_RNA) where: Base-Base interactions energy: -244.125 where: short stacking energy: -113.395 Base-Backbone interact. energy: 0.125 local terms energy: -110.670751 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -29.926 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: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -319.405215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.405215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.483572 (E_RNA) where: Base-Base interactions energy: -216.630 where: short stacking energy: -100.657 Base-Backbone interact. energy: -0.047 local terms energy: -102.806553 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -23.850 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: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -326.965023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.965023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.094740 (E_RNA) where: Base-Base interactions energy: -225.484 where: short stacking energy: -102.921 Base-Backbone interact. energy: -0.150 local terms energy: -101.460321 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -29.415 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: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -299.129475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.129475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.367356 (E_RNA) where: Base-Base interactions energy: -207.792 where: short stacking energy: -94.498 Base-Backbone interact. energy: -0.094 local terms energy: -91.480672 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -19.727 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: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -291.243715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.243715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.522076 (E_RNA) where: Base-Base interactions energy: -184.363 where: short stacking energy: -89.564 Base-Backbone interact. energy: -0.177 local terms energy: -106.982815 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -24.329 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: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -278.412611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.412611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.556417 (E_RNA) where: Base-Base interactions energy: -187.692 where: short stacking energy: -90.338 Base-Backbone interact. energy: 0.949 local terms energy: -91.813233 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -26.273 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -277.124640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.124640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.227399 (E_RNA) where: Base-Base interactions energy: -180.893 where: short stacking energy: -85.197 Base-Backbone interact. energy: -0.074 local terms energy: -96.260713 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -22.460 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: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -261.945633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.945633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.109155 (E_RNA) where: Base-Base interactions energy: -176.276 where: short stacking energy: -80.057 Base-Backbone interact. energy: -0.069 local terms energy: -85.763348 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -20.512 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: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -361.700513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.700513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.721513 (E_RNA) where: Base-Base interactions energy: -242.446 where: short stacking energy: -119.003 Base-Backbone interact. energy: -0.125 local terms energy: -119.150263 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -34.259 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: 2, replica: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -355.637585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.637585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.912784 (E_RNA) where: Base-Base interactions energy: -233.893 where: short stacking energy: -114.223 Base-Backbone interact. energy: -0.004 local terms energy: -122.015844 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -346.887690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.887690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.986255 (E_RNA) where: Base-Base interactions energy: -238.871 where: short stacking energy: -112.404 Base-Backbone interact. energy: 0.228 local terms energy: -108.343062 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -31.697 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -297.268819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.268819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.282543 (E_RNA) where: Base-Base interactions energy: -200.203 where: short stacking energy: -99.037 Base-Backbone interact. energy: -0.159 local terms energy: -96.920203 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -18.216 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: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -338.185925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.185925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.574220 (E_RNA) where: Base-Base interactions energy: -229.246 where: short stacking energy: -109.688 Base-Backbone interact. energy: -0.150 local terms energy: -109.178143 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -29.740 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: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -297.904345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.904345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.935479 (E_RNA) where: Base-Base interactions energy: -194.392 where: short stacking energy: -91.495 Base-Backbone interact. energy: -0.007 local terms energy: -103.536291 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -22.887 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: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -265.580710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.580710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.667714 (E_RNA) where: Base-Base interactions energy: -171.355 where: short stacking energy: -74.117 Base-Backbone interact. energy: -0.166 local terms energy: -94.146540 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -20.777 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -278.084406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.084406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.376774 (E_RNA) where: Base-Base interactions energy: -187.431 where: short stacking energy: -93.634 Base-Backbone interact. energy: -0.324 local terms energy: -90.621323 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -22.641 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: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -292.872859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.872859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.264298 (E_RNA) where: Base-Base interactions energy: -200.695 where: short stacking energy: -87.799 Base-Backbone interact. energy: -0.178 local terms energy: -92.390817 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -21.565 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -271.705866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.705866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.737030 (E_RNA) where: Base-Base interactions energy: -168.322 where: short stacking energy: -79.701 Base-Backbone interact. energy: -0.635 local terms energy: -102.779362 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -25.067 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: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -372.955371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.955371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.210659 (E_RNA) where: Base-Base interactions energy: -246.786 where: short stacking energy: -123.457 Base-Backbone interact. energy: 0.125 local terms energy: -126.549273 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -36.285 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -350.163417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.163417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.530835 (E_RNA) where: Base-Base interactions energy: -243.157 where: short stacking energy: -112.161 Base-Backbone interact. energy: -0.175 local terms energy: -107.198505 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -28.846 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -348.619167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.619167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.649966 (E_RNA) where: Base-Base interactions energy: -229.617 where: short stacking energy: -107.451 Base-Backbone interact. energy: -0.030 local terms energy: -119.003334 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -30.591 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: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -313.746026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.746026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.854631 (E_RNA) where: Base-Base interactions energy: -206.788 where: short stacking energy: -114.150 Base-Backbone interact. energy: -0.003 local terms energy: -107.063859 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -32.160 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: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -325.248973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.248973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.406896 (E_RNA) where: Base-Base interactions energy: -223.761 where: short stacking energy: -102.038 Base-Backbone interact. energy: 0.234 local terms energy: -101.879035 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -29.046 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: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -288.416983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.416983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.478045 (E_RNA) where: Base-Base interactions energy: -191.947 where: short stacking energy: -89.107 Base-Backbone interact. energy: 1.004 local terms energy: -97.535353 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -22.717 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: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -282.948500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.948500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.948500 (E_RNA) where: Base-Base interactions energy: -196.210 where: short stacking energy: -79.501 Base-Backbone interact. energy: -0.274 local terms energy: -86.464220 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -12.930 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -19.027 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -270.068229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.068229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.068229 (E_RNA) where: Base-Base interactions energy: -175.854 where: short stacking energy: -72.440 Base-Backbone interact. energy: -0.056 local terms energy: -94.158236 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -18.729 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: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -298.410488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.410488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.606065 (E_RNA) where: Base-Base interactions energy: -205.126 where: short stacking energy: -94.982 Base-Backbone interact. energy: -0.356 local terms energy: -93.124019 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -24.983 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: 10, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -247.853098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.853098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.282335 (E_RNA) where: Base-Base interactions energy: -157.527 where: short stacking energy: -64.612 Base-Backbone interact. energy: 0.717 local terms energy: -91.472070 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -16.243 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -368.192013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.192013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.221423 (E_RNA) where: Base-Base interactions energy: -254.622 where: short stacking energy: -127.150 Base-Backbone interact. energy: -0.286 local terms energy: -113.312638 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -34.699 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: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -357.296778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.296778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.307400 (E_RNA) where: Base-Base interactions energy: -239.086 where: short stacking energy: -115.305 Base-Backbone interact. energy: 1.820 local terms energy: -120.041709 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -32.340 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: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -348.186398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.186398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.363695 (E_RNA) where: Base-Base interactions energy: -229.466 where: short stacking energy: -109.916 Base-Backbone interact. energy: -0.003 local terms energy: -118.894422 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -32.078 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: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -340.967255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.967255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.986650 (E_RNA) where: Base-Base interactions energy: -235.212 where: short stacking energy: -113.114 Base-Backbone interact. energy: 0.647 local terms energy: -106.421483 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -30.035 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: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -305.996730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.996730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.094237 (E_RNA) where: Base-Base interactions energy: -206.669 where: short stacking energy: -108.735 Base-Backbone interact. energy: 0.255 local terms energy: -99.679839 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -31.138 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -286.674007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.674007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.028129 (E_RNA) where: Base-Base interactions energy: -194.878 where: short stacking energy: -92.269 Base-Backbone interact. energy: -0.066 local terms energy: -92.084558 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -19.654 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: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -305.108690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.108690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.598859 (E_RNA) where: Base-Base interactions energy: -208.911 where: short stacking energy: -91.360 Base-Backbone interact. energy: -0.151 local terms energy: -96.536943 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -24.377 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: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -271.452293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.452293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.523558 (E_RNA) where: Base-Base interactions energy: -183.115 where: short stacking energy: -87.339 Base-Backbone interact. energy: -0.539 local terms energy: -87.870039 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -22.903 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: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -269.580547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.580547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.641951 (E_RNA) where: Base-Base interactions energy: -182.439 where: short stacking energy: -93.940 Base-Backbone interact. energy: -0.073 local terms energy: -87.130608 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -18.955 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: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -265.746359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.746359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.829344 (E_RNA) where: Base-Base interactions energy: -165.446 where: short stacking energy: -74.490 Base-Backbone interact. energy: 0.048 local terms energy: -100.431190 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -20.712 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: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -356.535421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.535421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.568517 (E_RNA) where: Base-Base interactions energy: -239.247 where: short stacking energy: -114.356 Base-Backbone interact. energy: -0.028 local terms energy: -117.293584 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -33.058 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: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -352.148327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.148327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.240227 (E_RNA) where: Base-Base interactions energy: -234.871 where: short stacking energy: -112.028 Base-Backbone interact. energy: -0.005 local terms energy: -117.363818 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -32.671 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: 474 Temperature: 1.000000 Total energy: -347.448811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.448811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.501697 (E_RNA) where: Base-Base interactions energy: -231.843 where: short stacking energy: -105.900 Base-Backbone interact. energy: -0.180 local terms energy: -115.479229 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -29.045 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: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -346.527979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.527979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.554350 (E_RNA) where: Base-Base interactions energy: -234.674 where: short stacking energy: -115.434 Base-Backbone interact. energy: -0.047 local terms energy: -111.833208 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -28.895 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: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -318.632898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.632898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.645660 (E_RNA) where: Base-Base interactions energy: -210.573 where: short stacking energy: -96.198 Base-Backbone interact. energy: -0.371 local terms energy: -107.701375 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -25.699 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: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -296.122448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.122448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.200215 (E_RNA) where: Base-Base interactions energy: -197.844 where: short stacking energy: -92.095 Base-Backbone interact. energy: -0.199 local terms energy: -98.157126 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -22.452 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: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -289.203523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.203523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.253281 (E_RNA) where: Base-Base interactions energy: -197.178 where: short stacking energy: -98.417 Base-Backbone interact. energy: -0.170 local terms energy: -91.905550 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -26.793 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: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -273.615253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.615253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.641291 (E_RNA) where: Base-Base interactions energy: -184.835 where: short stacking energy: -84.413 Base-Backbone interact. energy: -0.063 local terms energy: -88.743687 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -19.326 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: 474 Temperature: 1.300000 Total energy: -294.489805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.489805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.930862 (E_RNA) where: Base-Base interactions energy: -197.111 where: short stacking energy: -80.950 Base-Backbone interact. energy: -0.844 local terms energy: -96.974967 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -21.297 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: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -281.723074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.723074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.803399 (E_RNA) where: Base-Base interactions energy: -193.830 where: short stacking energy: -83.007 Base-Backbone interact. energy: -0.172 local terms energy: -87.800746 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -23.035 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: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -362.525508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.525508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.572493 (E_RNA) where: Base-Base interactions energy: -244.825 where: short stacking energy: -116.337 Base-Backbone interact. energy: -0.003 local terms energy: -117.744710 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -32.303 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: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -344.341659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.341659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.506748 (E_RNA) where: Base-Base interactions energy: -228.839 where: short stacking energy: -107.597 Base-Backbone interact. energy: -0.009 local terms energy: -115.658486 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -32.809 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -342.899270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.899270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.137895 (E_RNA) where: Base-Base interactions energy: -234.944 where: short stacking energy: -112.951 Base-Backbone interact. energy: -0.047 local terms energy: -108.147685 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -29.678 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -342.119172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.119172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.354915 (E_RNA) where: Base-Base interactions energy: -238.648 where: short stacking energy: -109.450 Base-Backbone interact. energy: -0.606 local terms energy: -103.100337 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -13.251 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -30.070 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -336.869239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.869239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.897740 (E_RNA) where: Base-Base interactions energy: -225.791 where: short stacking energy: -109.172 Base-Backbone interact. energy: -0.287 local terms energy: -110.819877 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -29.615 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: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -294.128564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.128564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.176682 (E_RNA) where: Base-Base interactions energy: -200.747 where: short stacking energy: -100.727 Base-Backbone interact. energy: -0.131 local terms energy: -93.299138 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -17.422 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -25.021 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: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -295.609580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.609580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.647473 (E_RNA) where: Base-Base interactions energy: -192.498 where: short stacking energy: -93.039 Base-Backbone interact. energy: -0.054 local terms energy: -103.095506 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -24.998 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: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -278.435834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.435834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.575891 (E_RNA) where: Base-Base interactions energy: -186.281 where: short stacking energy: -87.191 Base-Backbone interact. energy: 0.697 local terms energy: -92.991293 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -24.527 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -296.148527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.148527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.532718 (E_RNA) where: Base-Base interactions energy: -195.656 where: short stacking energy: -93.166 Base-Backbone interact. energy: -0.105 local terms energy: -100.771266 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -25.040 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: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -261.565035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.565035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.077221 (E_RNA) where: Base-Base interactions energy: -167.031 where: short stacking energy: -79.430 Base-Backbone interact. energy: 0.042 local terms energy: -95.088131 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -24.444 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -363.259264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.259264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.276032 (E_RNA) where: Base-Base interactions energy: -253.557 where: short stacking energy: -124.786 Base-Backbone interact. energy: -0.105 local terms energy: -109.614087 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -31.528 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -360.164476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.164476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.301988 (E_RNA) where: Base-Base interactions energy: -250.847 where: short stacking energy: -121.478 Base-Backbone interact. energy: -0.067 local terms energy: -109.387928 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -350.791543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.791543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.791543 (E_RNA) where: Base-Base interactions energy: -237.285 where: short stacking energy: -113.075 Base-Backbone interact. energy: 0.197 local terms energy: -113.704520 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -32.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -340.527404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.527404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.881330 (E_RNA) where: Base-Base interactions energy: -233.300 where: short stacking energy: -109.578 Base-Backbone interact. energy: -0.002 local terms energy: -107.578792 where: bonds (distance) C4'-P energy: -11.427 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -28.059 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: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -337.749570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.749570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.981968 (E_RNA) where: Base-Base interactions energy: -222.933 where: short stacking energy: -112.662 Base-Backbone interact. energy: -0.220 local terms energy: -114.828769 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -28.732 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -297.431333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.431333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.941541 (E_RNA) where: Base-Base interactions energy: -196.817 where: short stacking energy: -103.660 Base-Backbone interact. energy: -0.173 local terms energy: -100.951038 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -27.099 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -313.814177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.814177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.966270 (E_RNA) where: Base-Base interactions energy: -208.184 where: short stacking energy: -99.426 Base-Backbone interact. energy: -0.297 local terms energy: -105.485675 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -28.542 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -275.018148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.018148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.335292 (E_RNA) where: Base-Base interactions energy: -188.435 where: short stacking energy: -92.198 Base-Backbone interact. energy: 0.014 local terms energy: -86.914270 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -21.418 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -257.767473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.767473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.872276 (E_RNA) where: Base-Base interactions energy: -171.232 where: short stacking energy: -69.464 Base-Backbone interact. energy: 0.684 local terms energy: -87.324512 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -10.442 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -295.735012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.735012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.879602 (E_RNA) where: Base-Base interactions energy: -198.113 where: short stacking energy: -92.541 Base-Backbone interact. energy: 0.064 local terms energy: -97.830688 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -28.817 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -362.455897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.455897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.556810 (E_RNA) where: Base-Base interactions energy: -240.283 where: short stacking energy: -120.969 Base-Backbone interact. energy: 0.739 local terms energy: -123.012676 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -36.210 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: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -352.029091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.029091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.258750 (E_RNA) where: Base-Base interactions energy: -235.265 where: short stacking energy: -112.053 Base-Backbone interact. energy: -0.004 local terms energy: -116.989432 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -34.506 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -348.416957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.416957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.686063 (E_RNA) where: Base-Base interactions energy: -229.104 where: short stacking energy: -113.933 Base-Backbone interact. energy: -0.718 local terms energy: -118.864344 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -30.119 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -338.228722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.228722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.563770 (E_RNA) where: Base-Base interactions energy: -228.346 where: short stacking energy: -103.186 Base-Backbone interact. energy: -0.349 local terms energy: -109.869309 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -28.599 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -335.972442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.972442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.370215 (E_RNA) where: Base-Base interactions energy: -223.720 where: short stacking energy: -102.475 Base-Backbone interact. energy: -0.278 local terms energy: -112.372520 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -29.707 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: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -302.898094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.898094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.912502 (E_RNA) where: Base-Base interactions energy: -210.530 where: short stacking energy: -104.331 Base-Backbone interact. energy: -0.012 local terms energy: -92.370339 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -12.812 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -27.817 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: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -289.784354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.784354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.017323 (E_RNA) where: Base-Base interactions energy: -205.264 where: short stacking energy: -95.489 Base-Backbone interact. energy: -0.084 local terms energy: -84.668539 where: bonds (distance) C4'-P energy: -9.266 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -23.866 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: 477 Temperature: 1.250000 Total energy: -296.814320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.814320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.842142 (E_RNA) where: Base-Base interactions energy: -194.858 where: short stacking energy: -85.745 Base-Backbone interact. energy: -0.483 local terms energy: -101.501919 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -23.076 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: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -270.720828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.720828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.833587 (E_RNA) where: Base-Base interactions energy: -185.657 where: short stacking energy: -85.252 Base-Backbone interact. energy: 1.852 local terms energy: -87.028780 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -18.368 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: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -273.025565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.025565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.178702 (E_RNA) where: Base-Base interactions energy: -184.466 where: short stacking energy: -86.328 Base-Backbone interact. energy: -0.187 local terms energy: -88.526566 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -22.611 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: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -352.764304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.764304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.903115 (E_RNA) where: Base-Base interactions energy: -240.044 where: short stacking energy: -106.842 Base-Backbone interact. energy: -0.762 local terms energy: -112.097622 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -28.128 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -354.829775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.829775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.015620 (E_RNA) where: Base-Base interactions energy: -238.959 where: short stacking energy: -119.907 Base-Backbone interact. energy: 0.020 local terms energy: -116.077030 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -34.668 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -346.088650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.088650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.089207 (E_RNA) where: Base-Base interactions energy: -237.430 where: short stacking energy: -119.916 Base-Backbone interact. energy: 1.124 local terms energy: -109.783327 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -31.278 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -325.868049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.868049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.914384 (E_RNA) where: Base-Base interactions energy: -222.214 where: short stacking energy: -100.602 Base-Backbone interact. energy: -0.689 local terms energy: -103.011177 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -29.204 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: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -287.547664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.547664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.577975 (E_RNA) where: Base-Base interactions energy: -190.089 where: short stacking energy: -92.695 Base-Backbone interact. energy: -0.360 local terms energy: -97.128785 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -25.283 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: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -324.872311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.872311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.019341 (E_RNA) where: Base-Base interactions energy: -228.512 where: short stacking energy: -103.800 Base-Backbone interact. energy: -0.026 local terms energy: -96.481507 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -27.322 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -309.177234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.177234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.195905 (E_RNA) where: Base-Base interactions energy: -216.950 where: short stacking energy: -97.894 Base-Backbone interact. energy: -0.129 local terms energy: -92.116842 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -25.447 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: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -291.316275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.316275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.544388 (E_RNA) where: Base-Base interactions energy: -193.856 where: short stacking energy: -92.447 Base-Backbone interact. energy: 2.530 local terms energy: -100.218097 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -23.260 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: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -268.551181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.551181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.638375 (E_RNA) where: Base-Base interactions energy: -182.689 where: short stacking energy: -87.872 Base-Backbone interact. energy: -0.079 local terms energy: -85.870757 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -21.597 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: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -267.375463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.375463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.389420 (E_RNA) where: Base-Base interactions energy: -185.979 where: short stacking energy: -81.415 Base-Backbone interact. energy: -0.208 local terms energy: -81.202211 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -14.211 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: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -359.461064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.461064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.568567 (E_RNA) where: Base-Base interactions energy: -240.783 where: short stacking energy: -108.205 Base-Backbone interact. energy: -0.662 local terms energy: -118.122651 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -32.972 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -354.960935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.960935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.323475 (E_RNA) where: Base-Base interactions energy: -237.393 where: short stacking energy: -115.516 Base-Backbone interact. energy: -0.004 local terms energy: -117.925926 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -32.887 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -350.890047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.890047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.995020 (E_RNA) where: Base-Base interactions energy: -247.936 where: short stacking energy: -104.758 Base-Backbone interact. energy: -0.419 local terms energy: -102.640871 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -29.001 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -308.736019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.736019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.805532 (E_RNA) where: Base-Base interactions energy: -211.185 where: short stacking energy: -100.784 Base-Backbone interact. energy: -0.066 local terms energy: -97.555187 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -25.767 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: 479 Temperature: 1.100000 Total energy: -322.096427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.096427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.198700 (E_RNA) where: Base-Base interactions energy: -228.104 where: short stacking energy: -102.300 Base-Backbone interact. energy: 0.502 local terms energy: -94.596098 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -22.851 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -323.410407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.410407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.434270 (E_RNA) where: Base-Base interactions energy: -223.042 where: short stacking energy: -109.879 Base-Backbone interact. energy: -0.112 local terms energy: -100.280698 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -30.023 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: 479 Temperature: 1.200000 Total energy: -320.402882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.402882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.532963 (E_RNA) where: Base-Base interactions energy: -220.896 where: short stacking energy: -100.522 Base-Backbone interact. energy: -0.098 local terms energy: -99.538974 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -29.308 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: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -299.603072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.603072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.700794 (E_RNA) where: Base-Base interactions energy: -206.739 where: short stacking energy: -86.052 Base-Backbone interact. energy: -0.259 local terms energy: -92.702634 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -15.830 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: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -292.998690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.998690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.125879 (E_RNA) where: Base-Base interactions energy: -211.064 where: short stacking energy: -100.011 Base-Backbone interact. energy: -0.010 local terms energy: -82.051709 where: bonds (distance) C4'-P energy: -7.488 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -24.397 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: 479 Temperature: 1.350000 Total energy: -299.622604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.622604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.934156 (E_RNA) where: Base-Base interactions energy: -206.476 where: short stacking energy: -95.778 Base-Backbone interact. energy: -0.254 local terms energy: -93.204040 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -22.729 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -352.641689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.641689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.168388 (E_RNA) where: Base-Base interactions energy: -237.808 where: short stacking energy: -107.367 Base-Backbone interact. energy: -0.292 local terms energy: -115.068344 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -27.251 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: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -357.340499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.340499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.644872 (E_RNA) where: Base-Base interactions energy: -243.424 where: short stacking energy: -115.294 Base-Backbone interact. energy: -0.021 local terms energy: -114.198956 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -32.465 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -345.992677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.992677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.992677 (E_RNA) where: Base-Base interactions energy: -235.149 where: short stacking energy: -103.286 Base-Backbone interact. energy: -0.017 local terms energy: -110.827404 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -32.365 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: 480 Temperature: 1.050000 Total energy: -295.195243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.195243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.244179 (E_RNA) where: Base-Base interactions energy: -201.930 where: short stacking energy: -95.684 Base-Backbone interact. energy: 2.356 local terms energy: -95.671091 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -22.678 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -332.419653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.419653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.599839 (E_RNA) where: Base-Base interactions energy: -222.595 where: short stacking energy: -104.742 Base-Backbone interact. energy: -0.013 local terms energy: -109.991905 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -23.811 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: 480 Temperature: 1.150000 Total energy: -323.682275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.682275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.682275 (E_RNA) where: Base-Base interactions energy: -218.672 where: short stacking energy: -102.238 Base-Backbone interact. energy: -0.592 local terms energy: -104.418038 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -30.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -319.802051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.802051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.358525 (E_RNA) where: Base-Base interactions energy: -221.641 where: short stacking energy: -104.950 Base-Backbone interact. energy: -0.038 local terms energy: -98.679323 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -24.704 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: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -286.520703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.520703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.672112 (E_RNA) where: Base-Base interactions energy: -183.500 where: short stacking energy: -88.376 Base-Backbone interact. energy: -0.001 local terms energy: -103.171933 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -28.201 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -277.435546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.435546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.090607 (E_RNA) where: Base-Base interactions energy: -187.937 where: short stacking energy: -86.066 Base-Backbone interact. energy: -0.234 local terms energy: -89.919823 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -20.866 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -289.263233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.263233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.346307 (E_RNA) where: Base-Base interactions energy: -211.282 where: short stacking energy: -95.175 Base-Backbone interact. energy: 1.580 local terms energy: -79.643645 where: bonds (distance) C4'-P energy: -9.050 bonds (distance) P-C4' energy: -13.651 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -25.505 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -364.866542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.866542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.959161 (E_RNA) where: Base-Base interactions energy: -247.545 where: short stacking energy: -119.513 Base-Backbone interact. energy: -0.078 local terms energy: -117.335823 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -33.359 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -355.311755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.311755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.915515 (E_RNA) where: Base-Base interactions energy: -243.090 where: short stacking energy: -115.192 Base-Backbone interact. energy: -0.021 local terms energy: -112.805462 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -31.936 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -345.734868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.734868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.838410 (E_RNA) where: Base-Base interactions energy: -231.522 where: short stacking energy: -110.991 Base-Backbone interact. energy: 0.045 local terms energy: -114.361974 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -31.737 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: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -328.143858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.143858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.293610 (E_RNA) where: Base-Base interactions energy: -218.713 where: short stacking energy: -103.757 Base-Backbone interact. energy: -0.646 local terms energy: -108.934104 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -28.545 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -296.263868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.263868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.367131 (E_RNA) where: Base-Base interactions energy: -190.651 where: short stacking energy: -93.416 Base-Backbone interact. energy: -0.092 local terms energy: -105.624402 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -20.531 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: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -322.719898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.719898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.935798 (E_RNA) where: Base-Base interactions energy: -224.720 where: short stacking energy: -108.898 Base-Backbone interact. energy: -0.006 local terms energy: -98.209954 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -28.802 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -294.637143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.637143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.868901 (E_RNA) where: Base-Base interactions energy: -208.642 where: short stacking energy: -93.189 Base-Backbone interact. energy: -0.220 local terms energy: -86.006907 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -22.422 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: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -280.614441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.614441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.619104 (E_RNA) where: Base-Base interactions energy: -189.834 where: short stacking energy: -89.675 Base-Backbone interact. energy: -0.661 local terms energy: -90.123582 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -16.347 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: 9, replica: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -271.017137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.017137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.066982 (E_RNA) where: Base-Base interactions energy: -176.378 where: short stacking energy: -81.750 Base-Backbone interact. energy: -0.278 local terms energy: -94.410922 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -22.939 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: 10, replica: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -271.572934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.572934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.697862 (E_RNA) where: Base-Base interactions energy: -193.088 where: short stacking energy: -86.961 Base-Backbone interact. energy: 1.554 local terms energy: -80.163126 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -13.287 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -5.871 tors. eta vs tors. theta energy: -21.966 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: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -352.682023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.682023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.723821 (E_RNA) where: Base-Base interactions energy: -236.213 where: short stacking energy: -117.729 Base-Backbone interact. energy: -0.003 local terms energy: -116.507345 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -359.020528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.020528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.179142 (E_RNA) where: Base-Base interactions energy: -245.763 where: short stacking energy: -124.682 Base-Backbone interact. energy: -0.031 local terms energy: -113.384405 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -34.933 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: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -350.160176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.160176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.348749 (E_RNA) where: Base-Base interactions energy: -239.787 where: short stacking energy: -114.482 Base-Backbone interact. energy: -0.210 local terms energy: -110.352220 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -33.938 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -338.093521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.093521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.555245 (E_RNA) where: Base-Base interactions energy: -234.334 where: short stacking energy: -106.171 Base-Backbone interact. energy: 0.226 local terms energy: -104.447478 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -28.679 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: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -325.361198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.361198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.485694 (E_RNA) where: Base-Base interactions energy: -217.745 where: short stacking energy: -98.662 Base-Backbone interact. energy: -0.310 local terms energy: -107.431007 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -28.357 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -322.963229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.963229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.122607 (E_RNA) where: Base-Base interactions energy: -219.817 where: short stacking energy: -98.343 Base-Backbone interact. energy: -0.259 local terms energy: -103.046422 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -288.116442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.116442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.340730 (E_RNA) where: Base-Base interactions energy: -190.694 where: short stacking energy: -92.985 Base-Backbone interact. energy: -0.041 local terms energy: -97.605199 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -26.179 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -298.543624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.543624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.884875 (E_RNA) where: Base-Base interactions energy: -200.137 where: short stacking energy: -102.704 Base-Backbone interact. energy: -0.034 local terms energy: -98.713923 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -28.329 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -280.863732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.863732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.104928 (E_RNA) where: Base-Base interactions energy: -189.140 where: short stacking energy: -86.931 Base-Backbone interact. energy: -0.131 local terms energy: -91.834525 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -25.201 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: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -282.017567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.017567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.584751 (E_RNA) where: Base-Base interactions energy: -199.348 where: short stacking energy: -93.738 Base-Backbone interact. energy: 1.653 local terms energy: -84.889860 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -12.340 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -25.437 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: 1, replica: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -368.240340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.240340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.336128 (E_RNA) where: Base-Base interactions energy: -248.601 where: short stacking energy: -126.943 Base-Backbone interact. energy: -0.000 local terms energy: -119.735194 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -350.667421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.667421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.993952 (E_RNA) where: Base-Base interactions energy: -240.758 where: short stacking energy: -116.416 Base-Backbone interact. energy: -0.033 local terms energy: -110.203207 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -30.912 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -339.360983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.360983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.360983 (E_RNA) where: Base-Base interactions energy: -232.520 where: short stacking energy: -112.806 Base-Backbone interact. energy: -0.033 local terms energy: -106.807770 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -28.905 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: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -345.306234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.306234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.417127 (E_RNA) where: Base-Base interactions energy: -226.906 where: short stacking energy: -105.466 Base-Backbone interact. energy: -0.106 local terms energy: -118.404912 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -31.039 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -344.374085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.374085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.377110 (E_RNA) where: Base-Base interactions energy: -243.793 where: short stacking energy: -108.628 Base-Backbone interact. energy: -0.070 local terms energy: -100.514154 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -14.111 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -27.658 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: 6, replica: 8 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -295.598283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.598283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.324111 (E_RNA) where: Base-Base interactions energy: -201.689 where: short stacking energy: -93.242 Base-Backbone interact. energy: -0.293 local terms energy: -94.342249 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -25.447 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -319.333117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.333117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.412068 (E_RNA) where: Base-Base interactions energy: -212.848 where: short stacking energy: -97.180 Base-Backbone interact. energy: -0.040 local terms energy: -106.524511 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -27.339 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: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -276.942108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.942108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.196294 (E_RNA) where: Base-Base interactions energy: -183.076 where: short stacking energy: -82.283 Base-Backbone interact. energy: -0.068 local terms energy: -94.052476 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -19.402 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: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -286.723912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.723912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.728015 (E_RNA) where: Base-Base interactions energy: -188.041 where: short stacking energy: -83.492 Base-Backbone interact. energy: -0.089 local terms energy: -98.598178 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -24.682 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: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -275.818664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.818664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.833613 (E_RNA) where: Base-Base interactions energy: -175.039 where: short stacking energy: -71.117 Base-Backbone interact. energy: -0.025 local terms energy: -100.769575 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -21.579 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: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -358.904806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.904806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.958179 (E_RNA) where: Base-Base interactions energy: -245.444 where: short stacking energy: -123.174 Base-Backbone interact. energy: -0.366 local terms energy: -113.148458 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -29.147 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: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -348.715602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.715602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.781261 (E_RNA) where: Base-Base interactions energy: -238.131 where: short stacking energy: -108.350 Base-Backbone interact. energy: -0.040 local terms energy: -110.609945 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -29.110 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: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -345.929550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.929550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.939113 (E_RNA) where: Base-Base interactions energy: -237.885 where: short stacking energy: -107.988 Base-Backbone interact. energy: -0.040 local terms energy: -108.013950 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -27.752 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: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -338.645524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.645524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.721303 (E_RNA) where: Base-Base interactions energy: -232.732 where: short stacking energy: -115.341 Base-Backbone interact. energy: -0.019 local terms energy: -105.970372 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -32.222 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: 484 Temperature: 1.100000 Total energy: -342.731587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.731587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.994239 (E_RNA) where: Base-Base interactions energy: -235.025 where: short stacking energy: -109.977 Base-Backbone interact. energy: -0.066 local terms energy: -107.902465 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -31.529 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: 484 Temperature: 1.150000 Total energy: -309.373077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.373077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.470102 (E_RNA) where: Base-Base interactions energy: -210.179 where: short stacking energy: -89.797 Base-Backbone interact. energy: -0.280 local terms energy: -99.011341 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -21.835 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: 7, replica: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -331.682407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.682407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.296932 (E_RNA) where: Base-Base interactions energy: -229.727 where: short stacking energy: -113.151 Base-Backbone interact. energy: -0.190 local terms energy: -102.379694 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -13.002 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -31.649 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -273.135772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.135772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.246355 (E_RNA) where: Base-Base interactions energy: -194.079 where: short stacking energy: -86.329 Base-Backbone interact. energy: -0.102 local terms energy: -79.066105 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -15.005 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: 2 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -272.272739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.272739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.829724 (E_RNA) where: Base-Base interactions energy: -187.588 where: short stacking energy: -86.248 Base-Backbone interact. energy: 0.636 local terms energy: -85.877265 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -21.926 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -260.583968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.583968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.101986 (E_RNA) where: Base-Base interactions energy: -179.859 where: short stacking energy: -78.412 Base-Backbone interact. energy: 0.023 local terms energy: -81.265975 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -8.025 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -17.984 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: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -363.229213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.229213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.369004 (E_RNA) where: Base-Base interactions energy: -239.171 where: short stacking energy: -114.472 Base-Backbone interact. energy: -0.047 local terms energy: -124.151229 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -36.283 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: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -361.130093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.130093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.172829 (E_RNA) where: Base-Base interactions energy: -241.591 where: short stacking energy: -120.024 Base-Backbone interact. energy: -0.015 local terms energy: -119.567113 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -35.638 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: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -349.902146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.902146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.186580 (E_RNA) where: Base-Base interactions energy: -236.663 where: short stacking energy: -112.631 Base-Backbone interact. energy: -0.003 local terms energy: -113.521286 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -28.559 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -348.671169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.671169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.830786 (E_RNA) where: Base-Base interactions energy: -240.980 where: short stacking energy: -113.278 Base-Backbone interact. energy: -0.003 local terms energy: -107.847876 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -33.424 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: 485 Temperature: 1.100000 Total energy: -334.941448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.941448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.972076 (E_RNA) where: Base-Base interactions energy: -228.351 where: short stacking energy: -102.698 Base-Backbone interact. energy: -0.069 local terms energy: -106.552775 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -28.999 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: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -325.769364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.769364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.897560 (E_RNA) where: Base-Base interactions energy: -223.600 where: short stacking energy: -93.323 Base-Backbone interact. energy: 0.035 local terms energy: -102.332505 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -25.722 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: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -321.274732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.274732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.344894 (E_RNA) where: Base-Base interactions energy: -224.434 where: short stacking energy: -100.043 Base-Backbone interact. energy: -0.223 local terms energy: -96.687950 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -26.924 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: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -261.741969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.741969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.785990 (E_RNA) where: Base-Base interactions energy: -177.353 where: short stacking energy: -79.094 Base-Backbone interact. energy: -0.115 local terms energy: -84.317465 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -15.946 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: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -274.085418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.085418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.239800 (E_RNA) where: Base-Base interactions energy: -181.956 where: short stacking energy: -89.037 Base-Backbone interact. energy: -1.262 local terms energy: -91.021756 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -19.749 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -255.549588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.549588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.031673 (E_RNA) where: Base-Base interactions energy: -174.228 where: short stacking energy: -86.691 Base-Backbone interact. energy: -0.112 local terms energy: -81.691313 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -21.921 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -359.847977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.847977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.869766 (E_RNA) where: Base-Base interactions energy: -242.111 where: short stacking energy: -110.924 Base-Backbone interact. energy: -0.044 local terms energy: -117.714363 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -30.572 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: 4 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -351.672163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.672163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.680087 (E_RNA) where: Base-Base interactions energy: -239.073 where: short stacking energy: -117.106 Base-Backbone interact. energy: -0.058 local terms energy: -112.548524 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -33.184 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -345.335393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.335393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.417558 (E_RNA) where: Base-Base interactions energy: -230.448 where: short stacking energy: -110.972 Base-Backbone interact. energy: -0.299 local terms energy: -114.670666 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -32.141 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -343.133493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.133493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.456435 (E_RNA) where: Base-Base interactions energy: -234.582 where: short stacking energy: -113.656 Base-Backbone interact. energy: 0.816 local terms energy: -109.690397 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -345.095399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.095399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.233618 (E_RNA) where: Base-Base interactions energy: -237.663 where: short stacking energy: -114.309 Base-Backbone interact. energy: -0.062 local terms energy: -107.508643 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -33.180 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: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -335.334136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.334136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.361909 (E_RNA) where: Base-Base interactions energy: -231.969 where: short stacking energy: -107.573 Base-Backbone interact. energy: -0.259 local terms energy: -103.133850 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -30.010 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: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -324.387833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.387833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.564339 (E_RNA) where: Base-Base interactions energy: -221.284 where: short stacking energy: -96.700 Base-Backbone interact. energy: -0.403 local terms energy: -102.877440 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -28.629 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -274.547162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.547162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.591947 (E_RNA) where: Base-Base interactions energy: -179.997 where: short stacking energy: -92.521 Base-Backbone interact. energy: -0.086 local terms energy: -94.508925 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -23.236 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: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -272.706766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.706766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.935837 (E_RNA) where: Base-Base interactions energy: -178.476 where: short stacking energy: -75.511 Base-Backbone interact. energy: 1.470 local terms energy: -95.929689 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -25.257 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: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -257.321989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.321989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.677416 (E_RNA) where: Base-Base interactions energy: -174.752 where: short stacking energy: -80.787 Base-Backbone interact. energy: 0.795 local terms energy: -83.720076 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -15.858 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -357.614067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.614067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.684257 (E_RNA) where: Base-Base interactions energy: -241.783 where: short stacking energy: -117.875 Base-Backbone interact. energy: -0.001 local terms energy: -115.900309 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -31.282 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -354.609863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.609863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.890554 (E_RNA) where: Base-Base interactions energy: -238.831 where: short stacking energy: -111.295 Base-Backbone interact. energy: -0.377 local terms energy: -115.683426 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -30.899 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -350.609614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.609614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.850998 (E_RNA) where: Base-Base interactions energy: -242.339 where: short stacking energy: -109.181 Base-Backbone interact. energy: -0.097 local terms energy: -108.414837 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -30.715 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: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -342.103703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.103703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.270991 (E_RNA) where: Base-Base interactions energy: -234.987 where: short stacking energy: -115.337 Base-Backbone interact. energy: 1.948 local terms energy: -109.232092 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -30.966 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: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -326.270460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.270460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.301754 (E_RNA) where: Base-Base interactions energy: -221.907 where: short stacking energy: -97.781 Base-Backbone interact. energy: -0.134 local terms energy: -104.260757 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -24.119 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: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -319.262808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.262808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.428874 (E_RNA) where: Base-Base interactions energy: -220.943 where: short stacking energy: -92.642 Base-Backbone interact. energy: -0.004 local terms energy: -98.481752 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -29.183 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: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -314.261193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.261193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.396953 (E_RNA) where: Base-Base interactions energy: -214.258 where: short stacking energy: -99.454 Base-Backbone interact. energy: -0.324 local terms energy: -99.814839 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -29.754 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -291.226834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.226834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.492849 (E_RNA) where: Base-Base interactions energy: -195.669 where: short stacking energy: -101.872 Base-Backbone interact. energy: -0.017 local terms energy: -95.806985 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -26.500 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -262.383230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.383230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.425919 (E_RNA) where: Base-Base interactions energy: -173.834 where: short stacking energy: -82.920 Base-Backbone interact. energy: -0.041 local terms energy: -88.551629 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -22.175 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: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -274.755615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.755615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.077260 (E_RNA) where: Base-Base interactions energy: -188.074 where: short stacking energy: -87.744 Base-Backbone interact. energy: -0.143 local terms energy: -86.860980 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -20.057 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: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -354.978385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.978385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.099790 (E_RNA) where: Base-Base interactions energy: -238.396 where: short stacking energy: -104.209 Base-Backbone interact. energy: -0.144 local terms energy: -116.560394 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -32.712 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: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -361.406936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.406936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.406936 (E_RNA) where: Base-Base interactions energy: -245.346 where: short stacking energy: -125.285 Base-Backbone interact. energy: -0.063 local terms energy: -115.997298 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -35.048 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: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -346.976564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.976564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.062804 (E_RNA) where: Base-Base interactions energy: -233.439 where: short stacking energy: -108.283 Base-Backbone interact. energy: -0.171 local terms energy: -113.452811 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -28.107 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: 488 Temperature: 1.050000 Total energy: -343.347740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.347740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.439068 (E_RNA) where: Base-Base interactions energy: -228.534 where: short stacking energy: -108.711 Base-Backbone interact. energy: -0.013 local terms energy: -114.892009 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -29.779 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: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -326.393665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.393665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.438102 (E_RNA) where: Base-Base interactions energy: -217.849 where: short stacking energy: -99.590 Base-Backbone interact. energy: -0.765 local terms energy: -107.824879 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -28.276 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: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -330.776557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.776557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.977674 (E_RNA) where: Base-Base interactions energy: -229.190 where: short stacking energy: -106.236 Base-Backbone interact. energy: -0.013 local terms energy: -101.775253 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -30.392 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -293.974338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.974338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.078407 (E_RNA) where: Base-Base interactions energy: -196.661 where: short stacking energy: -89.769 Base-Backbone interact. energy: -0.015 local terms energy: -97.402420 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -21.669 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: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -290.349576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.349576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.404412 (E_RNA) where: Base-Base interactions energy: -199.233 where: short stacking energy: -86.306 Base-Backbone interact. energy: -0.238 local terms energy: -90.932743 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -21.788 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: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -284.748157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.748157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.336655 (E_RNA) where: Base-Base interactions energy: -187.848 where: short stacking energy: -93.015 Base-Backbone interact. energy: 0.114 local terms energy: -97.602790 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -26.724 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -269.265871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.265871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.451761 (E_RNA) where: Base-Base interactions energy: -192.511 where: short stacking energy: -77.092 Base-Backbone interact. energy: -0.200 local terms energy: -76.740453 where: bonds (distance) C4'-P energy: -11.302 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -21.177 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -358.254328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.254328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.354642 (E_RNA) where: Base-Base interactions energy: -239.585 where: short stacking energy: -117.633 Base-Backbone interact. energy: -0.275 local terms energy: -118.494217 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -35.087 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: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -352.263766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.263766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.302763 (E_RNA) where: Base-Base interactions energy: -245.198 where: short stacking energy: -121.470 Base-Backbone interact. energy: -0.010 local terms energy: -107.095184 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -34.325 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -360.570259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.570259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.639501 (E_RNA) where: Base-Base interactions energy: -244.860 where: short stacking energy: -121.771 Base-Backbone interact. energy: 0.727 local terms energy: -116.506568 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -33.156 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: 489 Temperature: 1.050000 Total energy: -349.353645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.353645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.353645 (E_RNA) where: Base-Base interactions energy: -229.055 where: short stacking energy: -110.900 Base-Backbone interact. energy: -0.357 local terms energy: -119.942104 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -34.634 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: 489 Temperature: 1.100000 Total energy: -334.078124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.078124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.296709 (E_RNA) where: Base-Base interactions energy: -231.678 where: short stacking energy: -109.856 Base-Backbone interact. energy: -0.180 local terms energy: -102.437878 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -29.566 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -322.490932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.490932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.540636 (E_RNA) where: Base-Base interactions energy: -209.272 where: short stacking energy: -98.670 Base-Backbone interact. energy: -0.220 local terms energy: -113.049151 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -26.605 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: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -311.239360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.239360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.537900 (E_RNA) where: Base-Base interactions energy: -214.466 where: short stacking energy: -98.236 Base-Backbone interact. energy: -0.036 local terms energy: -97.035117 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -26.675 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -309.327980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.327980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.330399 (E_RNA) where: Base-Base interactions energy: -209.999 where: short stacking energy: -89.874 Base-Backbone interact. energy: -0.684 local terms energy: -98.647053 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -25.820 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: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -282.358537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.358537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.657288 (E_RNA) where: Base-Base interactions energy: -191.154 where: short stacking energy: -96.285 Base-Backbone interact. energy: -0.018 local terms energy: -91.485856 where: bonds (distance) C4'-P energy: -11.501 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -30.012 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: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -273.425667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.425667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.618658 (E_RNA) where: Base-Base interactions energy: -192.592 where: short stacking energy: -81.667 Base-Backbone interact. energy: -0.382 local terms energy: -80.645289 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -20.899 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -371.028174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.028174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.400809 (E_RNA) where: Base-Base interactions energy: -254.265 where: short stacking energy: -123.687 Base-Backbone interact. energy: -0.672 local terms energy: -116.463718 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -35.315 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: 10 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -357.231577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.231577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.240056 (E_RNA) where: Base-Base interactions energy: -243.604 where: short stacking energy: -112.965 Base-Backbone interact. energy: -0.132 local terms energy: -113.503637 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -33.062 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -345.431160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.431160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.651688 (E_RNA) where: Base-Base interactions energy: -234.480 where: short stacking energy: -113.038 Base-Backbone interact. energy: -0.001 local terms energy: -111.170657 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -32.254 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: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -344.172064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.172064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.341318 (E_RNA) where: Base-Base interactions energy: -233.714 where: short stacking energy: -114.773 Base-Backbone interact. energy: -0.005 local terms energy: -110.622536 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -31.878 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -332.896094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.896094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.069791 (E_RNA) where: Base-Base interactions energy: -219.619 where: short stacking energy: -102.195 Base-Backbone interact. energy: -0.444 local terms energy: -113.007586 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -29.956 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: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -316.815319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.815319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.876001 (E_RNA) where: Base-Base interactions energy: -215.603 where: short stacking energy: -91.504 Base-Backbone interact. energy: -0.108 local terms energy: -101.164569 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -23.290 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: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -290.976959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.976959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.118993 (E_RNA) where: Base-Base interactions energy: -194.636 where: short stacking energy: -84.067 Base-Backbone interact. energy: -0.013 local terms energy: -96.470177 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -23.388 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: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -287.646387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.646387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.886237 (E_RNA) where: Base-Base interactions energy: -193.431 where: short stacking energy: -82.783 Base-Backbone interact. energy: -0.125 local terms energy: -94.330312 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -24.612 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: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -284.024660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.024660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.278877 (E_RNA) where: Base-Base interactions energy: -190.540 where: short stacking energy: -79.408 Base-Backbone interact. energy: -0.124 local terms energy: -93.614316 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -11.072 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -23.171 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: 5 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -258.766122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.766122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.140467 (E_RNA) where: Base-Base interactions energy: -168.837 where: short stacking energy: -75.964 Base-Backbone interact. energy: -0.218 local terms energy: -90.085029 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -12.304 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -20.466 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -368.565211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.565211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.628794 (E_RNA) where: Base-Base interactions energy: -252.383 where: short stacking energy: -123.723 Base-Backbone interact. energy: 1.825 local terms energy: -118.070999 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -37.056 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: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -356.032774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.032774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.282511 (E_RNA) where: Base-Base interactions energy: -239.971 where: short stacking energy: -121.505 Base-Backbone interact. energy: -0.064 local terms energy: -116.247633 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -33.860 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -349.400655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.400655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.466732 (E_RNA) where: Base-Base interactions energy: -240.284 where: short stacking energy: -119.073 Base-Backbone interact. energy: -0.063 local terms energy: -109.119670 where: bonds (distance) C4'-P energy: -11.624 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -32.464 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: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -346.983102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.983102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.126057 (E_RNA) where: Base-Base interactions energy: -231.920 where: short stacking energy: -111.085 Base-Backbone interact. energy: -0.592 local terms energy: -114.613650 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -32.848 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -342.708305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.708305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.790940 (E_RNA) where: Base-Base interactions energy: -224.593 where: short stacking energy: -113.346 Base-Backbone interact. energy: -0.006 local terms energy: -118.192742 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -32.886 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: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -324.481647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.481647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.814976 (E_RNA) where: Base-Base interactions energy: -222.323 where: short stacking energy: -103.529 Base-Backbone interact. energy: -0.762 local terms energy: -101.730254 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -27.497 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -287.756605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.756605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.076784 (E_RNA) where: Base-Base interactions energy: -188.967 where: short stacking energy: -94.693 Base-Backbone interact. energy: -0.073 local terms energy: -99.036465 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -27.854 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: 8, replica: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -309.958938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.958938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.056291 (E_RNA) where: Base-Base interactions energy: -206.038 where: short stacking energy: -95.046 Base-Backbone interact. energy: -0.039 local terms energy: -103.979090 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -274.729207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.729207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.785966 (E_RNA) where: Base-Base interactions energy: -191.794 where: short stacking energy: -83.787 Base-Backbone interact. energy: 1.815 local terms energy: -84.806416 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -23.157 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: 5 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -263.488231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.488231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.541597 (E_RNA) where: Base-Base interactions energy: -178.211 where: short stacking energy: -79.489 Base-Backbone interact. energy: 0.865 local terms energy: -86.195582 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -6.270 tors. eta vs tors. theta energy: -22.026 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: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -360.873338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.873338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.068980 (E_RNA) where: Base-Base interactions energy: -246.032 where: short stacking energy: -118.253 Base-Backbone interact. energy: -0.107 local terms energy: -114.930014 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -33.680 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: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -356.644779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.644779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.103219 (E_RNA) where: Base-Base interactions energy: -251.876 where: short stacking energy: -119.521 Base-Backbone interact. energy: -0.042 local terms energy: -105.185814 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -30.843 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: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -351.266986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.266986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.539106 (E_RNA) where: Base-Base interactions energy: -239.951 where: short stacking energy: -114.660 Base-Backbone interact. energy: -0.066 local terms energy: -111.522598 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -33.179 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -333.352553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.352553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.377264 (E_RNA) where: Base-Base interactions energy: -227.814 where: short stacking energy: -106.317 Base-Backbone interact. energy: -0.590 local terms energy: -104.973085 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -30.056 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: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -333.022118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.022118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.218875 (E_RNA) where: Base-Base interactions energy: -230.365 where: short stacking energy: -102.801 Base-Backbone interact. energy: -0.815 local terms energy: -102.038845 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -28.886 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: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -335.892156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.892156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.892156 (E_RNA) where: Base-Base interactions energy: -236.458 where: short stacking energy: -120.306 Base-Backbone interact. energy: -0.002 local terms energy: -99.432088 where: bonds (distance) C4'-P energy: -7.852 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -35.764 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: 492 Temperature: 1.200000 Total energy: -294.559121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.559121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.951695 (E_RNA) where: Base-Base interactions energy: -196.645 where: short stacking energy: -91.300 Base-Backbone interact. energy: -0.030 local terms energy: -98.276456 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -25.737 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: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -285.718057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.718057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.756541 (E_RNA) where: Base-Base interactions energy: -192.413 where: short stacking energy: -93.558 Base-Backbone interact. energy: -0.199 local terms energy: -93.144829 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -22.582 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: 5 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -282.180373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.180373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.363264 (E_RNA) where: Base-Base interactions energy: -182.252 where: short stacking energy: -89.225 Base-Backbone interact. energy: -0.087 local terms energy: -100.024571 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -26.825 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: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -284.415128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.415128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.659396 (E_RNA) where: Base-Base interactions energy: -197.487 where: short stacking energy: -84.291 Base-Backbone interact. energy: -0.818 local terms energy: -86.353721 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -18.564 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: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -359.461018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.461018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.495853 (E_RNA) where: Base-Base interactions energy: -244.680 where: short stacking energy: -116.667 Base-Backbone interact. energy: -0.014 local terms energy: -114.801342 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -32.763 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: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -366.786959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.786959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.889781 (E_RNA) where: Base-Base interactions energy: -253.985 where: short stacking energy: -126.034 Base-Backbone interact. energy: -0.007 local terms energy: -112.897959 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -344.920865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.920865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.009328 (E_RNA) where: Base-Base interactions energy: -224.557 where: short stacking energy: -108.938 Base-Backbone interact. energy: -0.071 local terms energy: -120.381589 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -34.287 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: 10 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -337.743040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.743040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.056705 (E_RNA) where: Base-Base interactions energy: -236.600 where: short stacking energy: -109.710 Base-Backbone interact. energy: -0.330 local terms energy: -101.126917 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -28.837 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: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -323.615283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.615283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.724071 (E_RNA) where: Base-Base interactions energy: -229.066 where: short stacking energy: -92.429 Base-Backbone interact. energy: -0.339 local terms energy: -94.319281 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -19.264 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -333.964874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.964874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.983738 (E_RNA) where: Base-Base interactions energy: -228.664 where: short stacking energy: -109.194 Base-Backbone interact. energy: -0.027 local terms energy: -105.293204 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -32.388 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: 493 Temperature: 1.200000 Total energy: -310.349647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.349647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.387645 (E_RNA) where: Base-Base interactions energy: -209.783 where: short stacking energy: -85.795 Base-Backbone interact. energy: -0.162 local terms energy: -100.442815 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -22.115 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: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -278.338525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.338525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.347871 (E_RNA) where: Base-Base interactions energy: -185.511 where: short stacking energy: -84.568 Base-Backbone interact. energy: -0.040 local terms energy: -92.796806 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -18.474 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: 9, replica: 4 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -272.248057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.248057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.376979 (E_RNA) where: Base-Base interactions energy: -176.060 where: short stacking energy: -67.060 Base-Backbone interact. energy: 0.435 local terms energy: -96.752156 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -16.234 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -272.540379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.540379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.739421 (E_RNA) where: Base-Base interactions energy: -185.991 where: short stacking energy: -78.107 Base-Backbone interact. energy: -0.108 local terms energy: -86.640163 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -19.912 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -360.557480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.557480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.649123 (E_RNA) where: Base-Base interactions energy: -245.809 where: short stacking energy: -115.294 Base-Backbone interact. energy: -0.042 local terms energy: -114.798967 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -36.587 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: 8 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -346.911556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.911556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.172311 (E_RNA) where: Base-Base interactions energy: -236.978 where: short stacking energy: -117.434 Base-Backbone interact. energy: -0.087 local terms energy: -110.107363 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -33.630 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -338.540616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.540616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.540616 (E_RNA) where: Base-Base interactions energy: -231.998 where: short stacking energy: -107.677 Base-Backbone interact. energy: -0.212 local terms energy: -106.330382 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -28.729 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: 10 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -345.350359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.350359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.512374 (E_RNA) where: Base-Base interactions energy: -240.133 where: short stacking energy: -115.392 Base-Backbone interact. energy: -0.398 local terms energy: -104.980781 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -32.321 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: 494 Temperature: 1.100000 Total energy: -318.147817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.147817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.147817 (E_RNA) where: Base-Base interactions energy: -217.402 where: short stacking energy: -95.585 Base-Backbone interact. energy: 0.817 local terms energy: -101.562202 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -26.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -320.490195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.490195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.497934 (E_RNA) where: Base-Base interactions energy: -220.571 where: short stacking energy: -101.279 Base-Backbone interact. energy: -0.047 local terms energy: -99.879858 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -26.808 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: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -283.738815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.738815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.273498 (E_RNA) where: Base-Base interactions energy: -200.569 where: short stacking energy: -98.150 Base-Backbone interact. energy: -0.281 local terms energy: -83.423515 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -12.037 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -24.598 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: 8, replica: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -280.369420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.369420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.476337 (E_RNA) where: Base-Base interactions energy: -182.582 where: short stacking energy: -72.110 Base-Backbone interact. energy: -0.188 local terms energy: -97.706543 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -19.563 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: 4 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -275.086998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.086998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.445986 (E_RNA) where: Base-Base interactions energy: -176.364 where: short stacking energy: -88.623 Base-Backbone interact. energy: -0.180 local terms energy: -98.901264 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -22.468 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -256.534029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.534029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.653642 (E_RNA) where: Base-Base interactions energy: -174.033 where: short stacking energy: -75.485 Base-Backbone interact. energy: -0.215 local terms energy: -82.405853 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -12.643 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: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -356.395154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.395154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.401145 (E_RNA) where: Base-Base interactions energy: -239.669 where: short stacking energy: -116.433 Base-Backbone interact. energy: -0.001 local terms energy: -116.731193 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -33.665 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: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -347.556591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.556591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.565337 (E_RNA) where: Base-Base interactions energy: -234.841 where: short stacking energy: -117.974 Base-Backbone interact. energy: -0.002 local terms energy: -112.722243 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -30.764 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: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -348.247814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.247814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.324233 (E_RNA) where: Base-Base interactions energy: -237.893 where: short stacking energy: -107.640 Base-Backbone interact. energy: -0.582 local terms energy: -109.849878 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -28.874 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: 495 Temperature: 1.050000 Total energy: -347.516558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.516558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.516558 (E_RNA) where: Base-Base interactions energy: -234.518 where: short stacking energy: -118.202 Base-Backbone interact. energy: 0.611 local terms energy: -113.609866 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -32.375 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: 495 Temperature: 1.100000 Total energy: -336.286621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.286621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.601089 (E_RNA) where: Base-Base interactions energy: -227.178 where: short stacking energy: -113.171 Base-Backbone interact. energy: -0.046 local terms energy: -109.377568 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -35.172 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: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -296.865643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.865643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.032658 (E_RNA) where: Base-Base interactions energy: -207.938 where: short stacking energy: -93.751 Base-Backbone interact. energy: 0.012 local terms energy: -89.106067 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -21.348 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: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -309.613068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.613068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.820990 (E_RNA) where: Base-Base interactions energy: -214.355 where: short stacking energy: -98.395 Base-Backbone interact. energy: -0.142 local terms energy: -95.323575 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -22.933 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -318.411024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.411024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.440466 (E_RNA) where: Base-Base interactions energy: -217.899 where: short stacking energy: -102.271 Base-Backbone interact. energy: -0.148 local terms energy: -100.394148 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -28.880 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: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -295.870573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.870573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.974342 (E_RNA) where: Base-Base interactions energy: -204.001 where: short stacking energy: -89.100 Base-Backbone interact. energy: -0.222 local terms energy: -91.751375 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -7.427 tors. eta vs tors. theta energy: -27.927 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: 9 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -293.823135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.823135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.244636 (E_RNA) where: Base-Base interactions energy: -200.991 where: short stacking energy: -95.294 Base-Backbone interact. energy: 1.778 local terms energy: -95.031020 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -22.489 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: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -351.714535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.714535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.861352 (E_RNA) where: Base-Base interactions energy: -237.611 where: short stacking energy: -119.158 Base-Backbone interact. energy: -0.284 local terms energy: -113.967044 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -32.722 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: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -352.007868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.007868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.388163 (E_RNA) where: Base-Base interactions energy: -240.397 where: short stacking energy: -115.612 Base-Backbone interact. energy: -1.065 local terms energy: -110.925392 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -33.657 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -341.454525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.454525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.540860 (E_RNA) where: Base-Base interactions energy: -226.145 where: short stacking energy: -98.078 Base-Backbone interact. energy: -0.135 local terms energy: -115.261132 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -28.016 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: 8 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -334.650639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.650639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.021269 (E_RNA) where: Base-Base interactions energy: -221.304 where: short stacking energy: -107.729 Base-Backbone interact. energy: -0.022 local terms energy: -113.695628 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -31.743 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -329.739866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.739866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.105348 (E_RNA) where: Base-Base interactions energy: -225.683 where: short stacking energy: -110.760 Base-Backbone interact. energy: 0.026 local terms energy: -104.448403 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -25.780 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -305.806265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.806265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.878600 (E_RNA) where: Base-Base interactions energy: -198.139 where: short stacking energy: -90.850 Base-Backbone interact. energy: 0.039 local terms energy: -107.778738 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -24.257 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: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -330.218438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.218438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.554594 (E_RNA) where: Base-Base interactions energy: -224.040 where: short stacking energy: -106.688 Base-Backbone interact. energy: -0.190 local terms energy: -106.324526 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -25.616 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: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -317.774876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.774876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.789125 (E_RNA) where: Base-Base interactions energy: -217.699 where: short stacking energy: -101.880 Base-Backbone interact. energy: 0.341 local terms energy: -100.431487 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -25.355 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: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -265.212369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.212369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.583618 (E_RNA) where: Base-Base interactions energy: -181.212 where: short stacking energy: -90.256 Base-Backbone interact. energy: -0.042 local terms energy: -84.329142 where: bonds (distance) C4'-P energy: -10.701 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -25.055 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: 9 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -283.397358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.397358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.655045 (E_RNA) where: Base-Base interactions energy: -192.023 where: short stacking energy: -89.325 Base-Backbone interact. energy: -0.272 local terms energy: -91.359785 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -22.756 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -354.629631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.629631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.659434 (E_RNA) where: Base-Base interactions energy: -242.418 where: short stacking energy: -115.207 Base-Backbone interact. energy: -0.031 local terms energy: -112.210962 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -32.424 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -350.729081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.729081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.764473 (E_RNA) where: Base-Base interactions energy: -237.930 where: short stacking energy: -113.738 Base-Backbone interact. energy: 0.410 local terms energy: -113.244700 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -30.961 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: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -351.232541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.232541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.342317 (E_RNA) where: Base-Base interactions energy: -237.953 where: short stacking energy: -110.382 Base-Backbone interact. energy: -0.073 local terms energy: -113.315846 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -27.698 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -327.668334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.668334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.776080 (E_RNA) where: Base-Base interactions energy: -224.312 where: short stacking energy: -105.797 Base-Backbone interact. energy: -0.074 local terms energy: -103.389885 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -27.394 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -337.945567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.945567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.186646 (E_RNA) where: Base-Base interactions energy: -226.658 where: short stacking energy: -107.835 Base-Backbone interact. energy: -0.281 local terms energy: -111.247951 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -336.133180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.133180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.264228 (E_RNA) where: Base-Base interactions energy: -234.196 where: short stacking energy: -108.984 Base-Backbone interact. energy: -0.017 local terms energy: -102.050594 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -27.811 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: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -291.175078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.175078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.228359 (E_RNA) where: Base-Base interactions energy: -200.454 where: short stacking energy: -84.653 Base-Backbone interact. energy: -0.377 local terms energy: -90.397930 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -22.060 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: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -316.765086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.765086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.034142 (E_RNA) where: Base-Base interactions energy: -223.858 where: short stacking energy: -105.539 Base-Backbone interact. energy: -0.129 local terms energy: -93.047796 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -5.909 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -27.960 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -287.637631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.637631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.662102 (E_RNA) where: Base-Base interactions energy: -208.851 where: short stacking energy: -101.089 Base-Backbone interact. energy: -0.061 local terms energy: -78.750097 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -11.190 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -3.065 tors. eta vs tors. theta energy: -27.535 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: 10, replica: 9 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -264.907602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.907602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.035093 (E_RNA) where: Base-Base interactions energy: -181.748 where: short stacking energy: -88.078 Base-Backbone interact. energy: -0.024 local terms energy: -83.262835 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -20.587 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: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -361.127164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.127164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.174431 (E_RNA) where: Base-Base interactions energy: -245.260 where: short stacking energy: -119.884 Base-Backbone interact. energy: -0.003 local terms energy: -115.911235 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -31.524 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -350.567616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.567616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.046584 (E_RNA) where: Base-Base interactions energy: -244.328 where: short stacking energy: -118.135 Base-Backbone interact. energy: -0.003 local terms energy: -106.716077 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -28.376 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -347.643916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.643916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.940346 (E_RNA) where: Base-Base interactions energy: -232.461 where: short stacking energy: -102.907 Base-Backbone interact. energy: -0.009 local terms energy: -115.470183 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -31.261 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -334.104864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.104864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.294794 (E_RNA) where: Base-Base interactions energy: -227.650 where: short stacking energy: -107.184 Base-Backbone interact. energy: -0.612 local terms energy: -106.032427 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -31.332 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: 498 Temperature: 1.100000 Total energy: -334.417108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.417108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.607771 (E_RNA) where: Base-Base interactions energy: -228.569 where: short stacking energy: -107.981 Base-Backbone interact. energy: -0.049 local terms energy: -105.990091 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -30.804 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -332.488376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.488376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.823127 (E_RNA) where: Base-Base interactions energy: -231.910 where: short stacking energy: -104.649 Base-Backbone interact. energy: -0.385 local terms energy: -100.527947 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -30.566 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -300.297769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.297769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.449861 (E_RNA) where: Base-Base interactions energy: -204.652 where: short stacking energy: -97.109 Base-Backbone interact. energy: -0.088 local terms energy: -95.710283 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -27.350 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -301.805887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.805887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.189668 (E_RNA) where: Base-Base interactions energy: -204.271 where: short stacking energy: -92.534 Base-Backbone interact. energy: -0.205 local terms energy: -97.713832 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -23.441 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -287.990238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.990238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.254820 (E_RNA) where: Base-Base interactions energy: -200.203 where: short stacking energy: -93.588 Base-Backbone interact. energy: 2.968 local terms energy: -91.019872 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -22.266 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: 9 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -257.064024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.064024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.232184 (E_RNA) where: Base-Base interactions energy: -185.815 where: short stacking energy: -90.093 Base-Backbone interact. energy: -0.186 local terms energy: -71.231224 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -9.083 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -16.730 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: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -352.782959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.782959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.843475 (E_RNA) where: Base-Base interactions energy: -234.573 where: short stacking energy: -112.986 Base-Backbone interact. energy: -0.093 local terms energy: -118.177345 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -31.131 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -350.680018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.680018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.956766 (E_RNA) where: Base-Base interactions energy: -224.764 where: short stacking energy: -106.583 Base-Backbone interact. energy: -0.002 local terms energy: -126.190366 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -34.400 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -342.922674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.922674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.944167 (E_RNA) where: Base-Base interactions energy: -236.701 where: short stacking energy: -112.128 Base-Backbone interact. energy: -0.335 local terms energy: -105.908205 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -30.689 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: 499 Temperature: 1.050000 Total energy: -342.191249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.191249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.299405 (E_RNA) where: Base-Base interactions energy: -223.904 where: short stacking energy: -102.336 Base-Backbone interact. energy: -0.057 local terms energy: -118.337907 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -31.767 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -319.658803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.658803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.761897 (E_RNA) where: Base-Base interactions energy: -221.564 where: short stacking energy: -105.748 Base-Backbone interact. energy: -0.017 local terms energy: -98.181012 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -24.381 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: 2 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -324.442167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.442167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.622664 (E_RNA) where: Base-Base interactions energy: -217.806 where: short stacking energy: -98.246 Base-Backbone interact. energy: -0.228 local terms energy: -106.588730 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -28.976 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -310.400598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.400598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.632120 (E_RNA) where: Base-Base interactions energy: -207.437 where: short stacking energy: -94.088 Base-Backbone interact. energy: -0.080 local terms energy: -103.115536 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -28.819 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: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -288.658373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.658373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.865623 (E_RNA) where: Base-Base interactions energy: -197.926 where: short stacking energy: -92.313 Base-Backbone interact. energy: -0.202 local terms energy: -90.738019 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -26.597 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: 9, replica: 4 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -269.944729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.944729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.036907 (E_RNA) where: Base-Base interactions energy: -187.399 where: short stacking energy: -81.567 Base-Backbone interact. energy: -0.256 local terms energy: -82.381686 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -12.010 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -16.321 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -264.391507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.391507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.447799 (E_RNA) where: Base-Base interactions energy: -174.333 where: short stacking energy: -76.932 Base-Backbone interact. energy: -0.118 local terms energy: -89.997216 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -18.419 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: 6 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -352.658915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.658915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.685495 (E_RNA) where: Base-Base interactions energy: -237.778 where: short stacking energy: -112.716 Base-Backbone interact. energy: -0.002 local terms energy: -114.905601 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -32.530 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: 1 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -359.068625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.068625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.313916 (E_RNA) where: Base-Base interactions energy: -242.469 where: short stacking energy: -119.839 Base-Backbone interact. energy: -0.002 local terms energy: -116.842772 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -36.798 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: 3 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -344.711626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.711626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.745736 (E_RNA) where: Base-Base interactions energy: -237.611 where: short stacking energy: -117.251 Base-Backbone interact. energy: -0.036 local terms energy: -107.098416 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -32.105 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -336.980700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.980700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.980700 (E_RNA) where: Base-Base interactions energy: -232.131 where: short stacking energy: -102.812 Base-Backbone interact. energy: -0.001 local terms energy: -104.849192 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -28.968 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -325.089952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.089952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.226667 (E_RNA) where: Base-Base interactions energy: -216.328 where: short stacking energy: -99.124 Base-Backbone interact. energy: -0.174 local terms energy: -108.724864 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -27.344 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: 2 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -318.351341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.351341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.460601 (E_RNA) where: Base-Base interactions energy: -208.547 where: short stacking energy: -107.509 Base-Backbone interact. energy: -0.175 local terms energy: -109.738116 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -31.631 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: 7 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -289.325373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.325373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.528500 (E_RNA) where: Base-Base interactions energy: -199.815 where: short stacking energy: -94.888 Base-Backbone interact. energy: 0.561 local terms energy: -91.274339 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -15.119 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -22.220 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: 8, replica: 5 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -297.003948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.003948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.194558 (E_RNA) where: Base-Base interactions energy: -202.231 where: short stacking energy: -94.605 Base-Backbone interact. energy: 1.067 local terms energy: -96.030838 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -25.797 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: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -285.306481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.306481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.402761 (E_RNA) where: Base-Base interactions energy: -201.233 where: short stacking energy: -104.024 Base-Backbone interact. energy: -0.032 local terms energy: -84.137978 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -5.581 tors. eta vs tors. theta energy: -27.849 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: 4 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -265.951778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.951778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.998850 (E_RNA) where: Base-Base interactions energy: -176.728 where: short stacking energy: -81.574 Base-Backbone interact. energy: -0.032 local terms energy: -89.239038 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -20.929 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: 6 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -363.506079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.506079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.527488 (E_RNA) where: Base-Base interactions energy: -248.314 where: short stacking energy: -118.423 Base-Backbone interact. energy: -0.078 local terms energy: -115.135651 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -32.335 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: 1 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -363.488962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.488962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.512549 (E_RNA) where: Base-Base interactions energy: -246.789 where: short stacking energy: -120.159 Base-Backbone interact. energy: -0.002 local terms energy: -116.721381 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -33.424 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: 3, replica: 3 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -347.412142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.412142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.698261 (E_RNA) where: Base-Base interactions energy: -241.873 where: short stacking energy: -119.138 Base-Backbone interact. energy: -0.472 local terms energy: -105.352813 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -31.856 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -328.873879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.873879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.091677 (E_RNA) where: Base-Base interactions energy: -221.673 where: short stacking energy: -108.391 Base-Backbone interact. energy: -0.657 local terms energy: -106.761383 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -28.143 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: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -326.324055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.324055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.438027 (E_RNA) where: Base-Base interactions energy: -227.459 where: short stacking energy: -100.721 Base-Backbone interact. energy: -0.123 local terms energy: -98.855403 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -31.468 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: 2 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -319.882306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.882306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.985778 (E_RNA) where: Base-Base interactions energy: -213.358 where: short stacking energy: -98.237 Base-Backbone interact. energy: -0.112 local terms energy: -106.515474 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -27.122 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: 7 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -280.849678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.849678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.196628 (E_RNA) where: Base-Base interactions energy: -184.476 where: short stacking energy: -91.867 Base-Backbone interact. energy: -0.063 local terms energy: -96.657818 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -23.939 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: 9 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -302.365867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.365867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.646580 (E_RNA) where: Base-Base interactions energy: -201.041 where: short stacking energy: -103.008 Base-Backbone interact. energy: -0.042 local terms energy: -101.563632 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -30.522 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -264.175168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.175168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.215254 (E_RNA) where: Base-Base interactions energy: -175.843 where: short stacking energy: -75.776 Base-Backbone interact. energy: -0.071 local terms energy: -88.301769 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -20.545 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: 4 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -276.035373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.035373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.402440 (E_RNA) where: Base-Base interactions energy: -176.055 where: short stacking energy: -88.496 Base-Backbone interact. energy: -0.138 local terms energy: -100.209682 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -25.039 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) replica 1 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 18158158 moves confirmed later: 20557168 all moves confirmed: 38715326 percent of confirmed moves: 4.839416 current total energy: -343.844755 recalc. total energy: -343.844755 replica 6 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 18221892 moves confirmed later: 20658379 all moves confirmed: 38880271 percent of confirmed moves: 4.860034 current total energy: -319.152318 recalc. total energy: -319.152318 replica 3 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 17601829 moves confirmed later: 19760937 all moves confirmed: 37362766 percent of confirmed moves: 4.670346 current total energy: -315.652882 recalc. total energy: -315.652882 replica 10 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 18889604 moves confirmed later: 21556765 all moves confirmed: 40446369 percent of confirmed moves: 5.055796 current total energy: -284.295875 recalc. total energy: -284.295875 replica 2 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 18253344 moves confirmed later: 20696507 all moves confirmed: 38949851 percent of confirmed moves: 4.868731 current total energy: -270.157616 recalc. total energy: -270.157616 replica 8 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 18116376 moves confirmed later: 20498527 all moves confirmed: 38614903 percent of confirmed moves: 4.826863 current total energy: -277.888020 recalc. total energy: -277.888020 replica 9 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 19541302 moves confirmed later: 22449239 all moves confirmed: 41990541 percent of confirmed moves: 5.248818 current total energy: -202.729409 recalc. total energy: -202.729409 replica 7 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 18558838 moves confirmed later: 21122776 all moves confirmed: 39681614 percent of confirmed moves: 4.960202 current total energy: -231.557156 recalc. total energy: -231.557156 replica 4 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 18297056 moves confirmed later: 20734253 all moves confirmed: 39031309 percent of confirmed moves: 4.878914 current total energy: -216.972637 recalc. total energy: -216.972637 replica 5 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 19197930 moves confirmed later: 21951644 all moves confirmed: 41149574 percent of confirmed moves: 5.143697 current total energy: -212.999101 recalc. total energy: -212.999101 out arg RESULTS//1/G15.31-61-edccad0c_01 Time of doing 8000000 iterations: 3695.872 seconds