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/test-0943c175/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-0943c175/inputs/seq.fa: 1 curr_seq: _AUGGGCAAUGCGGGGUGGACAAUGGUUGCCGCACUUCGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGGGCAAUGCGGGGUGGACAAUGGUUGCCGCACUUCGGC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((((...............)))))......._ nucl1: 12, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 32 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/test-0943c175/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-0943c175/inputs/seq.fa: 1 curr_seq: _AUGGGCAAUGCGGGGUGGACAAUGGUUGCCGCACUUCGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGGGCAAUGCGGGGUGGACAAUGGUUGCCGCACUUCGGC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((((...............)))))......._ nucl1: 12, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 32 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/test-0943c175/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-0943c175/inputs/seq.fa: 1 curr_seq: _AUGGGCAAUGCGGGGUGGACAAUGGUUGCCGCACUUCGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGGGCAAUGCGGGGUGGACAAUGGUUGCCGCACUUCGGC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((((...............)))))......._ nucl1: 12, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 32 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/test-0943c175/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-0943c175/inputs/seq.fa: 1 curr_seq: _AUGGGCAAUGCGGGGUGGACAAUGGUUGCCGCACUUCGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGGGCAAUGCGGGGUGGACAAUGGUUGCCGCACUUCGGC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((((...............)))))......._ nucl1: 12, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 32 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/test-0943c175/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-0943c175/inputs/seq.fa: 1 curr_seq: _AUGGGCAAUGCGGGGUGGACAAUGGUUGCCGCACUUCGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGGGCAAUGCGGGGUGGACAAUGGUUGCCGCACUUCGGC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((((...............)))))......._ nucl1: 12, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 32 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/test-0943c175/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-0943c175/inputs/seq.fa: 1 curr_seq: _AUGGGCAAUGCGGGGUGGACAAUGGUUGCCGCACUUCGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGGGCAAUGCGGGGUGGACAAUGGUUGCCGCACUUCGGC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((((...............)))))......._ nucl1: 12, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 32 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/test-0943c175/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-0943c175/inputs/seq.fa: 1 curr_seq: _AUGGGCAAUGCGGGGUGGACAAUGGUUGCCGCACUUCGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGGGCAAUGCGGGGUGGACAAUGGUUGCCGCACUUCGGC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((((...............)))))......._ nucl1: 12, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 32 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/test-0943c175/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-0943c175/inputs/seq.fa: 1 curr_seq: _AUGGGCAAUGCGGGGUGGACAAUGGUUGCCGCACUUCGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGGGCAAUGCGGGGUGGACAAUGGUUGCCGCACUUCGGC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((((...............)))))......._ nucl1: 12, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 32 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/test-0943c175/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-0943c175/inputs/seq.fa: 1 curr_seq: _AUGGGCAAUGCGGGGUGGACAAUGGUUGCCGCACUUCGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGGGCAAUGCGGGGUGGACAAUGGUUGCCGCACUUCGGC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((((...............)))))......._ nucl1: 12, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 32 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/test-0943c175/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-0943c175/inputs/seq.fa: 1 curr_seq: _AUGGGCAAUGCGGGGUGGACAAUGGUUGCCGCACUUCGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGGGCAAUGCGGGGUGGACAAUGGUUGCCGCACUUCGGC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((((...............)))))......._ nucl1: 12, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 32 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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: 101.075318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 101.075318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.076306 (E_RNA) where: Base-Base interactions energy: -2.031 where: short stacking energy: -2.031 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 259.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 101.075318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 101.075318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.076306 (E_RNA) where: Base-Base interactions energy: -2.031 where: short stacking energy: -2.031 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 259.152 (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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 101.075318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 101.075318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.076306 (E_RNA) where: Base-Base interactions energy: -2.031 where: short stacking energy: -2.031 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 259.152 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 101.075318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 101.075318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.076306 (E_RNA) where: Base-Base interactions energy: -2.031 where: short stacking energy: -2.031 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 259.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 101.075318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 101.075318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.076306 (E_RNA) where: Base-Base interactions energy: -2.031 where: short stacking energy: -2.031 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 259.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 101.075318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 101.075318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.076306 (E_RNA) where: Base-Base interactions energy: -2.031 where: short stacking energy: -2.031 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 259.152 (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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 101.075318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 101.075318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.076306 (E_RNA) where: Base-Base interactions energy: -2.031 where: short stacking energy: -2.031 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 259.152 (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: 1 Temperature: 1.250000 Total energy: 101.075318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 101.075318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.076306 (E_RNA) where: Base-Base interactions energy: -2.031 where: short stacking energy: -2.031 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 259.152 (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: 1 Temperature: 1.300000 Total energy: 101.075318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 101.075318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.076306 (E_RNA) where: Base-Base interactions energy: -2.031 where: short stacking energy: -2.031 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 259.152 (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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 101.075318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 101.075318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.076306 (E_RNA) where: Base-Base interactions energy: -2.031 where: short stacking energy: -2.031 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 259.152 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -257.484493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.484493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.279069 (E_RNA) where: Base-Base interactions energy: -147.522 where: short stacking energy: -89.570 Base-Backbone interact. energy: 0.577 local terms energy: -114.334565 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -16.407 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. 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: -314.757744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.757744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.825329 (E_RNA) where: Base-Base interactions energy: -193.090 where: short stacking energy: -111.858 Base-Backbone interact. energy: -0.078 local terms energy: -121.656917 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -28.049 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -238.264334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.264334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.408696 (E_RNA) where: Base-Base interactions energy: -128.232 where: short stacking energy: -91.489 Base-Backbone interact. energy: 0.013 local terms energy: -115.189398 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -18.733 Dist. restrs. and SS energy: 5.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -280.641573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.641573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.709107 (E_RNA) where: Base-Base interactions energy: -174.010 where: short stacking energy: -86.684 Base-Backbone interact. energy: -0.390 local terms energy: -106.309703 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -14.122 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -282.771132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.771132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.771132 (E_RNA) where: Base-Base interactions energy: -181.494 where: short stacking energy: -96.432 Base-Backbone interact. energy: -0.341 local terms energy: -100.936258 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -6.963 tors. eta vs tors. theta energy: -24.240 Dist. restrs. and SS energy: 0.000 (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: 2 Temperature: 1.150000 Total energy: -242.551457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.551457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.144797 (E_RNA) where: Base-Base interactions energy: -152.416 where: short stacking energy: -71.125 Base-Backbone interact. energy: -0.243 local terms energy: -90.485204 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -8.052 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -211.832690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.832690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.379840 (E_RNA) where: Base-Base interactions energy: -123.871 where: short stacking energy: -79.187 Base-Backbone interact. energy: -0.495 local terms energy: -96.014171 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -16.465 Dist. restrs. and SS energy: 8.547 (S_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: -216.025327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.025327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.422500 (E_RNA) where: Base-Base interactions energy: -128.647 where: short stacking energy: -73.201 Base-Backbone interact. energy: -0.128 local terms energy: -88.646582 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -12.821 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -198.098445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.098445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.345682 (E_RNA) where: Base-Base interactions energy: -114.816 where: short stacking energy: -55.709 Base-Backbone interact. energy: 1.878 local terms energy: -85.407555 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -8.067 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -182.195937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.195937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.971089 (E_RNA) where: Base-Base interactions energy: -96.973 where: short stacking energy: -53.802 Base-Backbone interact. energy: -0.819 local terms energy: -93.179745 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -3.852 Dist. restrs. and SS energy: 8.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -276.910440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.910440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.194895 (E_RNA) where: Base-Base interactions energy: -155.238 where: short stacking energy: -95.713 Base-Backbone interact. energy: 0.022 local terms energy: -127.979120 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -20.398 Dist. restrs. and SS energy: 6.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -368.744290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.744290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.762667 (E_RNA) where: Base-Base interactions energy: -235.163 where: short stacking energy: -115.802 Base-Backbone interact. energy: -0.044 local terms energy: -133.555167 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -27.554 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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -253.225358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.225358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.746898 (E_RNA) where: Base-Base interactions energy: -142.533 where: short stacking energy: -107.720 Base-Backbone interact. energy: -0.200 local terms energy: -116.014558 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -23.279 Dist. restrs. and SS energy: 5.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -315.599888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.599888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.653472 (E_RNA) where: Base-Base interactions energy: -196.316 where: short stacking energy: -102.115 Base-Backbone interact. energy: -0.779 local terms energy: -118.558902 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -27.122 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -312.512955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.512955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.899569 (E_RNA) where: Base-Base interactions energy: -199.068 where: short stacking energy: -98.218 Base-Backbone interact. energy: -0.198 local terms energy: -113.634173 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -23.221 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -272.799592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.799592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.570994 (E_RNA) where: Base-Base interactions energy: -165.656 where: short stacking energy: -95.220 Base-Backbone interact. energy: 0.755 local terms energy: -119.669910 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -26.987 Dist. restrs. and SS energy: 11.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -231.684501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.684501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.713570 (E_RNA) where: Base-Base interactions energy: -151.165 where: short stacking energy: -75.689 Base-Backbone interact. energy: 0.014 local terms energy: -80.562950 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -7.835 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: 3 Temperature: 1.250000 Total energy: -238.469555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.469555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.471371 (E_RNA) where: Base-Base interactions energy: -143.712 where: short stacking energy: -69.177 Base-Backbone interact. energy: 0.171 local terms energy: -94.930860 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -6.681 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: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -228.386083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.386083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.643795 (E_RNA) where: Base-Base interactions energy: -128.850 where: short stacking energy: -59.156 Base-Backbone interact. energy: -0.320 local terms energy: -99.473782 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -7.878 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -239.977672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.977672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.456936 (E_RNA) where: Base-Base interactions energy: -159.418 where: short stacking energy: -81.555 Base-Backbone interact. energy: -0.386 local terms energy: -80.653468 where: bonds (distance) C4'-P energy: -9.611 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -12.836 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -379.353919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.353919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.439960 (E_RNA) where: Base-Base interactions energy: -247.392 where: short stacking energy: -135.076 Base-Backbone interact. energy: -0.974 local terms energy: -131.073733 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -32.926 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -260.435341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.435341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.636966 (E_RNA) where: Base-Base interactions energy: -152.697 where: short stacking energy: -96.838 Base-Backbone interact. energy: -0.614 local terms energy: -114.326176 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -18.330 Dist. restrs. and SS energy: 7.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -323.384372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.384372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.446440 (E_RNA) where: Base-Base interactions energy: -192.455 where: short stacking energy: -118.352 Base-Backbone interact. energy: -0.103 local terms energy: -130.888448 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -29.539 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: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -235.223770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.223770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.149465 (E_RNA) where: Base-Base interactions energy: -136.408 where: short stacking energy: -84.439 Base-Backbone interact. energy: 2.515 local terms energy: -105.256197 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -17.226 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -335.922323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.922323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.562914 (E_RNA) where: Base-Base interactions energy: -225.551 where: short stacking energy: -116.246 Base-Backbone interact. energy: -0.545 local terms energy: -120.467025 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -30.197 Dist. restrs. and SS energy: 10.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -293.556181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.556181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.556714 (E_RNA) where: Base-Base interactions energy: -179.471 where: short stacking energy: -88.177 Base-Backbone interact. energy: -0.244 local terms energy: -113.841223 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -19.753 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -281.229041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.229041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.255567 (E_RNA) where: Base-Base interactions energy: -190.033 where: short stacking energy: -91.266 Base-Backbone interact. energy: -0.013 local terms energy: -91.209895 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -10.354 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -15.556 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: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -234.715745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.715745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.923172 (E_RNA) where: Base-Base interactions energy: -147.973 where: short stacking energy: -65.562 Base-Backbone interact. energy: -0.762 local terms energy: -86.187810 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: 4.362 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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -248.905455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.905455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.911321 (E_RNA) where: Base-Base interactions energy: -158.177 where: short stacking energy: -80.887 Base-Backbone interact. energy: -0.193 local terms energy: -90.541416 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -14.501 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: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -221.515583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.515583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.532930 (E_RNA) where: Base-Base interactions energy: -134.631 where: short stacking energy: -59.059 Base-Backbone interact. energy: -0.786 local terms energy: -86.116096 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -5.834 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: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -390.244550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.244550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.266751 (E_RNA) where: Base-Base interactions energy: -251.117 where: short stacking energy: -146.841 Base-Backbone interact. energy: -0.026 local terms energy: -139.123880 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -366.031937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.031937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.041529 (E_RNA) where: Base-Base interactions energy: -243.808 where: short stacking energy: -123.415 Base-Backbone interact. energy: -0.881 local terms energy: -121.352685 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -29.687 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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -268.709887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.709887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.430431 (E_RNA) where: Base-Base interactions energy: -172.058 where: short stacking energy: -105.619 Base-Backbone interact. energy: -0.731 local terms energy: -103.641962 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -16.695 Dist. restrs. and SS energy: 7.721 (S_DIST_RNA) chem. 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: -331.607187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.607187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.398944 (E_RNA) where: Base-Base interactions energy: -221.018 where: short stacking energy: -115.459 Base-Backbone interact. energy: -0.347 local terms energy: -122.034569 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -25.408 Dist. restrs. and SS energy: 11.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -240.532624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.532624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.102844 (E_RNA) where: Base-Base interactions energy: -131.813 where: short stacking energy: -81.119 Base-Backbone interact. energy: -0.172 local terms energy: -111.117898 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -16.376 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -305.745532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.745532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.827659 (E_RNA) where: Base-Base interactions energy: -180.109 where: short stacking energy: -95.833 Base-Backbone interact. energy: -0.014 local terms energy: -125.704839 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -23.350 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: 5 Temperature: 1.200000 Total energy: -281.908996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.908996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.968531 (E_RNA) where: Base-Base interactions energy: -167.100 where: short stacking energy: -88.563 Base-Backbone interact. energy: -0.294 local terms energy: -114.573926 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -19.799 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -257.702848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.702848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.902771 (E_RNA) where: Base-Base interactions energy: -159.730 where: short stacking energy: -75.235 Base-Backbone interact. energy: 0.430 local terms energy: -98.602786 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -13.429 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: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -273.784113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.784113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.963331 (E_RNA) where: Base-Base interactions energy: -169.189 where: short stacking energy: -74.071 Base-Backbone interact. energy: -0.284 local terms energy: -104.490815 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -11.781 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: 5 Temperature: 1.350000 Total energy: -230.540992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.540992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.801099 (E_RNA) where: Base-Base interactions energy: -144.406 where: short stacking energy: -68.441 Base-Backbone interact. energy: -0.403 local terms energy: -85.992346 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -12.252 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -401.181740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.181740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.212045 (E_RNA) where: Base-Base interactions energy: -268.698 where: short stacking energy: -131.613 Base-Backbone interact. energy: -0.159 local terms energy: -132.355958 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -32.975 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: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -366.954207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.954207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.993079 (E_RNA) where: Base-Base interactions energy: -240.356 where: short stacking energy: -120.940 Base-Backbone interact. energy: -0.251 local terms energy: -126.385364 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -33.474 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -341.909282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.909282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.604143 (E_RNA) where: Base-Base interactions energy: -233.513 where: short stacking energy: -113.386 Base-Backbone interact. energy: -0.618 local terms energy: -118.473197 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -23.609 Dist. restrs. and SS energy: 10.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -268.764733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.764733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.580705 (E_RNA) where: Base-Base interactions energy: -151.780 where: short stacking energy: -82.385 Base-Backbone interact. energy: -0.850 local terms energy: -118.950542 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -17.688 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -348.858946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.858946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.865110 (E_RNA) where: Base-Base interactions energy: -234.491 where: short stacking energy: -117.775 Base-Backbone interact. energy: -0.773 local terms energy: -113.600841 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -28.587 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: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -243.021390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.021390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.789080 (E_RNA) where: Base-Base interactions energy: -146.348 where: short stacking energy: -87.145 Base-Backbone interact. energy: -1.104 local terms energy: -103.337249 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -16.393 Dist. restrs. and SS energy: 7.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -284.893483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.893483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.900651 (E_RNA) where: Base-Base interactions energy: -181.643 where: short stacking energy: -89.270 Base-Backbone interact. energy: 0.321 local terms energy: -103.579149 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -19.235 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: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -294.078885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.078885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.089233 (E_RNA) where: Base-Base interactions energy: -187.238 where: short stacking energy: -88.593 Base-Backbone interact. energy: -0.250 local terms energy: -106.601162 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -14.520 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: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -271.886589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.886589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.945577 (E_RNA) where: Base-Base interactions energy: -183.146 where: short stacking energy: -81.693 Base-Backbone interact. energy: -0.427 local terms energy: -88.371974 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -7.028 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: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -227.472954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.472954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.506337 (E_RNA) where: Base-Base interactions energy: -139.247 where: short stacking energy: -61.614 Base-Backbone interact. energy: -0.651 local terms energy: -87.608144 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -7.408 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: 7 Temperature: 0.900000 Total energy: -413.435147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.435147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.457833 (E_RNA) where: Base-Base interactions energy: -270.451 where: short stacking energy: -136.997 Base-Backbone interact. energy: -0.857 local terms energy: -142.150229 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -395.750063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.750063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.822733 (E_RNA) where: Base-Base interactions energy: -251.340 where: short stacking energy: -139.843 Base-Backbone interact. energy: -0.501 local terms energy: -143.981520 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -375.271670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.271670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.720939 (E_RNA) where: Base-Base interactions energy: -259.463 where: short stacking energy: -115.999 Base-Backbone interact. energy: -2.566 local terms energy: -126.691311 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -31.711 Dist. restrs. and SS energy: 13.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -371.990791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.990791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.131459 (E_RNA) where: Base-Base interactions energy: -245.650 where: short stacking energy: -104.362 Base-Backbone interact. energy: -0.390 local terms energy: -126.091343 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -28.167 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -262.246279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.246279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.996026 (E_RNA) where: Base-Base interactions energy: -158.809 where: short stacking energy: -91.517 Base-Backbone interact. energy: -1.248 local terms energy: -106.938760 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -12.864 Dist. restrs. and SS energy: 4.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -296.955948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.955948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.384484 (E_RNA) where: Base-Base interactions energy: -197.070 where: short stacking energy: -96.243 Base-Backbone interact. energy: -0.358 local terms energy: -99.956241 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -12.757 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -224.720803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.720803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.584116 (E_RNA) where: Base-Base interactions energy: -144.508 where: short stacking energy: -63.085 Base-Backbone interact. energy: -0.239 local terms energy: -95.837025 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -11.909 Dist. restrs. and SS energy: 15.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -327.514854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.514854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.161463 (E_RNA) where: Base-Base interactions energy: -228.342 where: short stacking energy: -106.190 Base-Backbone interact. energy: -0.515 local terms energy: -99.304377 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -18.977 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: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -262.210870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.210870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.210870 (E_RNA) where: Base-Base interactions energy: -162.885 where: short stacking energy: -70.243 Base-Backbone interact. energy: -0.201 local terms energy: -99.124857 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -16.137 Dist. restrs. and SS energy: 0.000 (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: 7 Temperature: 1.350000 Total energy: -234.303187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.303187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.555870 (E_RNA) where: Base-Base interactions energy: -135.214 where: short stacking energy: -59.682 Base-Backbone interact. energy: -0.503 local terms energy: -98.838756 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -10.603 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -411.864747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.864747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.870396 (E_RNA) where: Base-Base interactions energy: -277.210 where: short stacking energy: -124.624 Base-Backbone interact. energy: -0.478 local terms energy: -134.182303 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -37.094 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: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -410.663114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.663114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.910925 (E_RNA) where: Base-Base interactions energy: -271.409 where: short stacking energy: -131.529 Base-Backbone interact. energy: -0.374 local terms energy: -139.127980 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -36.046 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -416.754836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.754836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.866237 (E_RNA) where: Base-Base interactions energy: -277.694 where: short stacking energy: -133.611 Base-Backbone interact. energy: -1.048 local terms energy: -138.123569 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -30.609 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: 7 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -383.162342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.162342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.670297 (E_RNA) where: Base-Base interactions energy: -262.614 where: short stacking energy: -132.796 Base-Backbone interact. energy: -1.095 local terms energy: -130.961381 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -32.353 Dist. restrs. and SS energy: 11.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -315.344060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.344060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.520119 (E_RNA) where: Base-Base interactions energy: -189.645 where: short stacking energy: -91.313 Base-Backbone interact. energy: -1.127 local terms energy: -124.748265 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -20.207 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: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -248.613013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.613013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.476596 (E_RNA) where: Base-Base interactions energy: -144.930 where: short stacking energy: -84.150 Base-Backbone interact. energy: -0.800 local terms energy: -107.746470 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -16.125 Dist. restrs. and SS energy: 4.864 (S_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: 8 Temperature: 1.200000 Total energy: -336.961844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.961844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.149433 (E_RNA) where: Base-Base interactions energy: -226.122 where: short stacking energy: -100.346 Base-Backbone interact. energy: -0.644 local terms energy: -110.382455 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -22.168 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: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -198.909476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.909476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.140674 (E_RNA) where: Base-Base interactions energy: -131.656 where: short stacking energy: -66.309 Base-Backbone interact. energy: 0.084 local terms energy: -75.569382 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -3.979 tors. eta vs tors. theta energy: -8.653 Dist. restrs. and SS energy: 8.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -277.982844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.982844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.077009 (E_RNA) where: Base-Base interactions energy: -169.971 where: short stacking energy: -84.511 Base-Backbone interact. energy: -0.214 local terms energy: -107.892265 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -17.340 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: 8 Temperature: 1.350000 Total energy: -247.522659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.522659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.620554 (E_RNA) where: Base-Base interactions energy: -153.050 where: short stacking energy: -77.921 Base-Backbone interact. energy: -0.636 local terms energy: -93.934985 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -11.762 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -420.495378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.495378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.495378 (E_RNA) where: Base-Base interactions energy: -275.632 where: short stacking energy: -127.025 Base-Backbone interact. energy: -1.074 local terms energy: -143.788728 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 0.000 (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: 9 Temperature: 0.950000 Total energy: -427.549937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.549937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.620164 (E_RNA) where: Base-Base interactions energy: -282.957 where: short stacking energy: -129.053 Base-Backbone interact. energy: -0.048 local terms energy: -144.615308 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -38.049 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: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -422.089325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.089325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.138002 (E_RNA) where: Base-Base interactions energy: -286.645 where: short stacking energy: -131.297 Base-Backbone interact. energy: -0.002 local terms energy: -135.491205 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -35.344 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -359.551368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.551368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.592483 (E_RNA) where: Base-Base interactions energy: -245.303 where: short stacking energy: -125.499 Base-Backbone interact. energy: -0.228 local terms energy: -128.061599 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 14.041 (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: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -325.246232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.246232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.765988 (E_RNA) where: Base-Base interactions energy: -216.576 where: short stacking energy: -100.171 Base-Backbone interact. energy: -0.451 local terms energy: -108.739569 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -19.881 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -330.524558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.524558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.579226 (E_RNA) where: Base-Base interactions energy: -217.587 where: short stacking energy: -96.630 Base-Backbone interact. energy: -0.251 local terms energy: -112.741286 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -19.834 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: 9 Temperature: 1.200000 Total energy: -243.512406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.512406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.553502 (E_RNA) where: Base-Base interactions energy: -150.788 where: short stacking energy: -76.397 Base-Backbone interact. energy: -1.001 local terms energy: -91.765013 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -11.149 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -252.560770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.560770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.587305 (E_RNA) where: Base-Base interactions energy: -155.089 where: short stacking energy: -85.040 Base-Backbone interact. energy: -0.153 local terms energy: -97.345138 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -13.858 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -226.751661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.751661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.024093 (E_RNA) where: Base-Base interactions energy: -137.188 where: short stacking energy: -66.284 Base-Backbone interact. energy: -0.524 local terms energy: -89.312088 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -8.966 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -260.092300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.092300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.157794 (E_RNA) where: Base-Base interactions energy: -176.922 where: short stacking energy: -77.373 Base-Backbone interact. energy: -0.125 local terms energy: -83.110616 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -13.478 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: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -453.773418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.773418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.784820 (E_RNA) where: Base-Base interactions energy: -307.245 where: short stacking energy: -138.583 Base-Backbone interact. energy: -0.517 local terms energy: -146.022584 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -416.181379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.181379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.263609 (E_RNA) where: Base-Base interactions energy: -268.094 where: short stacking energy: -129.361 Base-Backbone interact. energy: -0.455 local terms energy: -147.715219 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -38.819 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: 10 Temperature: 1.000000 Total energy: -423.448334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.448334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.488406 (E_RNA) where: Base-Base interactions energy: -296.395 where: short stacking energy: -127.998 Base-Backbone interact. energy: -0.132 local terms energy: -126.961059 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -35.018 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: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -375.803668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.803668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.721986 (E_RNA) where: Base-Base interactions energy: -254.241 where: short stacking energy: -123.494 Base-Backbone interact. energy: -1.102 local terms energy: -131.379005 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -31.678 Dist. restrs. and SS energy: 10.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -375.052549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.052549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.216282 (E_RNA) where: Base-Base interactions energy: -247.768 where: short stacking energy: -110.674 Base-Backbone interact. energy: -0.355 local terms energy: -127.092972 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -29.545 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -322.863000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.863000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.913595 (E_RNA) where: Base-Base interactions energy: -213.035 where: short stacking energy: -97.187 Base-Backbone interact. energy: -0.689 local terms energy: -109.189603 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -26.993 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -276.848026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.848026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.777559 (E_RNA) where: Base-Base interactions energy: -178.895 where: short stacking energy: -88.414 Base-Backbone interact. energy: -2.132 local terms energy: -96.751038 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -16.603 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -265.654976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.654976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.654976 (E_RNA) where: Base-Base interactions energy: -170.806 where: short stacking energy: -68.377 Base-Backbone interact. energy: 0.585 local terms energy: -95.434371 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -8.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -258.134241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.134241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.245076 (E_RNA) where: Base-Base interactions energy: -156.435 where: short stacking energy: -82.261 Base-Backbone interact. energy: 0.521 local terms energy: -102.331334 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -14.245 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: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -251.327862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.327862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.416208 (E_RNA) where: Base-Base interactions energy: -163.799 where: short stacking energy: -78.587 Base-Backbone interact. energy: -0.488 local terms energy: -87.129136 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -4.728 tors. eta vs tors. theta energy: -15.537 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -464.858916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.858916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.029480 (E_RNA) where: Base-Base interactions energy: -323.734 where: short stacking energy: -144.959 Base-Backbone interact. energy: -0.586 local terms energy: -140.709266 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -38.572 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: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -450.873042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.873042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.106311 (E_RNA) where: Base-Base interactions energy: -314.103 where: short stacking energy: -148.700 Base-Backbone interact. energy: -0.520 local terms energy: -136.484078 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -38.892 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: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -389.641807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.641807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.889686 (E_RNA) where: Base-Base interactions energy: -260.235 where: short stacking energy: -117.043 Base-Backbone interact. energy: 1.474 local terms energy: -131.128484 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -31.152 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: 11 Temperature: 1.050000 Total energy: -408.602233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.602233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.638398 (E_RNA) where: Base-Base interactions energy: -274.342 where: short stacking energy: -124.426 Base-Backbone interact. energy: -0.031 local terms energy: -134.265258 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -355.933211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.933211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.360468 (E_RNA) where: Base-Base interactions energy: -246.615 where: short stacking energy: -126.871 Base-Backbone interact. energy: 1.420 local terms energy: -123.165968 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -32.678 Dist. restrs. and SS energy: 12.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -314.720093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.720093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.720093 (E_RNA) where: Base-Base interactions energy: -198.278 where: short stacking energy: -88.839 Base-Backbone interact. energy: -0.271 local terms energy: -116.170654 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -20.995 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: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -255.025770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.025770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.041816 (E_RNA) where: Base-Base interactions energy: -158.248 where: short stacking energy: -65.806 Base-Backbone interact. energy: -1.015 local terms energy: -95.778175 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -5.940 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: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -261.782969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.782969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.891111 (E_RNA) where: Base-Base interactions energy: -163.618 where: short stacking energy: -76.564 Base-Backbone interact. energy: -0.643 local terms energy: -97.629776 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -12.189 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: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -261.791310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.791310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.007418 (E_RNA) where: Base-Base interactions energy: -163.487 where: short stacking energy: -92.275 Base-Backbone interact. energy: 0.199 local terms energy: -98.719487 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -16.194 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -266.515024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.515024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.592275 (E_RNA) where: Base-Base interactions energy: -177.109 where: short stacking energy: -73.467 Base-Backbone interact. energy: 0.004 local terms energy: -89.486832 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -13.030 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -459.768459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.768459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.877265 (E_RNA) where: Base-Base interactions energy: -311.447 where: short stacking energy: -147.629 Base-Backbone interact. energy: -0.679 local terms energy: -147.751449 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -38.626 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: 8 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -432.886976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.886976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.966142 (E_RNA) where: Base-Base interactions energy: -291.225 where: short stacking energy: -127.430 Base-Backbone interact. energy: -0.418 local terms energy: -141.322549 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -39.589 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: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -426.543431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.543431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.563931 (E_RNA) where: Base-Base interactions energy: -294.379 where: short stacking energy: -134.861 Base-Backbone interact. energy: -0.211 local terms energy: -131.974206 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -39.483 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: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -392.555007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.555007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.690945 (E_RNA) where: Base-Base interactions energy: -260.893 where: short stacking energy: -119.909 Base-Backbone interact. energy: -0.023 local terms energy: -131.775291 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -35.472 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: 12 Temperature: 1.100000 Total energy: -340.921482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.921482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.391113 (E_RNA) where: Base-Base interactions energy: -221.314 where: short stacking energy: -111.831 Base-Backbone interact. energy: -0.799 local terms energy: -129.278530 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -29.526 Dist. restrs. and SS energy: 10.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -310.760113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.760113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.781556 (E_RNA) where: Base-Base interactions energy: -195.925 where: short stacking energy: -86.312 Base-Backbone interact. energy: 0.109 local terms energy: -114.965607 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -15.497 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -288.333829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.333829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.399713 (E_RNA) where: Base-Base interactions energy: -180.858 where: short stacking energy: -95.844 Base-Backbone interact. energy: -0.410 local terms energy: -107.132076 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -15.776 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: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -218.054582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.054582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.740055 (E_RNA) where: Base-Base interactions energy: -129.235 where: short stacking energy: -66.143 Base-Backbone interact. energy: -0.274 local terms energy: -94.230596 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -12.462 Dist. restrs. and SS energy: 5.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -260.200750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.200750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.287174 (E_RNA) where: Base-Base interactions energy: -151.322 where: short stacking energy: -74.460 Base-Backbone interact. energy: -0.167 local terms energy: -108.798405 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -15.573 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: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -235.265294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.265294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.435864 (E_RNA) where: Base-Base interactions energy: -137.737 where: short stacking energy: -71.294 Base-Backbone interact. energy: -0.390 local terms energy: -97.309200 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -15.422 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -11.762 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -444.715235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.715235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.778356 (E_RNA) where: Base-Base interactions energy: -301.544 where: short stacking energy: -129.300 Base-Backbone interact. energy: -0.733 local terms energy: -142.501405 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -40.924 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: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -437.428195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.428195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.478981 (E_RNA) where: Base-Base interactions energy: -295.909 where: short stacking energy: -142.344 Base-Backbone interact. energy: -0.073 local terms energy: -141.496202 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -38.516 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: 8 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -421.851186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.851186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.910359 (E_RNA) where: Base-Base interactions energy: -277.297 where: short stacking energy: -139.386 Base-Backbone interact. energy: -0.599 local terms energy: -144.014222 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -42.002 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: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -398.059876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.059876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.059876 (E_RNA) where: Base-Base interactions energy: -259.287 where: short stacking energy: -125.352 Base-Backbone interact. energy: -1.061 local terms energy: -137.712044 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: 0.000 (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: 13 Temperature: 1.100000 Total energy: -343.844322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.844322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.943149 (E_RNA) where: Base-Base interactions energy: -231.965 where: short stacking energy: -133.045 Base-Backbone interact. energy: -1.232 local terms energy: -125.745751 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -34.477 Dist. restrs. and SS energy: 15.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -338.984042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.984042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.023163 (E_RNA) where: Base-Base interactions energy: -232.053 where: short stacking energy: -98.447 Base-Backbone interact. energy: -1.114 local terms energy: -105.856309 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -20.338 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: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -274.155074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.155074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.200412 (E_RNA) where: Base-Base interactions energy: -167.886 where: short stacking energy: -84.180 Base-Backbone interact. energy: -0.223 local terms energy: -106.091555 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -17.315 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -253.086292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.086292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.161451 (E_RNA) where: Base-Base interactions energy: -148.305 where: short stacking energy: -69.116 Base-Backbone interact. energy: -1.219 local terms energy: -103.637802 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -7.306 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -241.613429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.613429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.821653 (E_RNA) where: Base-Base interactions energy: -152.614 where: short stacking energy: -69.814 Base-Backbone interact. energy: -1.545 local terms energy: -87.662587 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -7.560 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -257.956861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.956861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.105067 (E_RNA) where: Base-Base interactions energy: -157.920 where: short stacking energy: -87.113 Base-Backbone interact. energy: 0.363 local terms energy: -100.548825 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -21.667 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -457.737709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.737709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.737709 (E_RNA) where: Base-Base interactions energy: -311.932 where: short stacking energy: -143.338 Base-Backbone interact. energy: -0.781 local terms energy: -145.024599 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 0.000 (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: 14 Temperature: 0.950000 Total energy: -441.373064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.373064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.572968 (E_RNA) where: Base-Base interactions energy: -307.262 where: short stacking energy: -142.232 Base-Backbone interact. energy: -0.778 local terms energy: -133.533308 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -415.859727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.859727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.863032 (E_RNA) where: Base-Base interactions energy: -284.361 where: short stacking energy: -135.538 Base-Backbone interact. energy: -1.598 local terms energy: -129.904745 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -401.053969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.053969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.130264 (E_RNA) where: Base-Base interactions energy: -275.744 where: short stacking energy: -123.992 Base-Backbone interact. energy: -0.066 local terms energy: -125.320828 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -26.687 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: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -327.748519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.748519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.125726 (E_RNA) where: Base-Base interactions energy: -206.947 where: short stacking energy: -94.466 Base-Backbone interact. energy: -0.425 local terms energy: -120.753497 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -348.292056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.292056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.532679 (E_RNA) where: Base-Base interactions energy: -243.741 where: short stacking energy: -119.652 Base-Backbone interact. energy: -0.188 local terms energy: -120.603242 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -26.885 Dist. restrs. and SS energy: 16.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -293.860339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.860339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.860339 (E_RNA) where: Base-Base interactions energy: -186.053 where: short stacking energy: -103.775 Base-Backbone interact. energy: -0.553 local terms energy: -107.254516 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -19.069 Dist. restrs. and SS energy: 0.000 (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: 14 Temperature: 1.250000 Total energy: -305.978340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.978340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.146212 (E_RNA) where: Base-Base interactions energy: -187.037 where: short stacking energy: -92.372 Base-Backbone interact. energy: -0.828 local terms energy: -118.280709 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -22.833 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -258.127335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.127335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.181802 (E_RNA) where: Base-Base interactions energy: -172.579 where: short stacking energy: -73.860 Base-Backbone interact. energy: -0.211 local terms energy: -85.391781 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -15.731 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -233.725368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.725368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.300090 (E_RNA) where: Base-Base interactions energy: -135.844 where: short stacking energy: -67.239 Base-Backbone interact. energy: -0.427 local terms energy: -98.028998 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -7.503 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: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -461.957605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.957605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.985998 (E_RNA) where: Base-Base interactions energy: -319.599 where: short stacking energy: -150.298 Base-Backbone interact. energy: -0.112 local terms energy: -142.274190 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -41.454 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: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -431.656567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.656567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.683356 (E_RNA) where: Base-Base interactions energy: -307.191 where: short stacking energy: -124.006 Base-Backbone interact. energy: -0.783 local terms energy: -123.709632 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -32.353 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -419.789368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.789368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.789368 (E_RNA) where: Base-Base interactions energy: -289.374 where: short stacking energy: -119.185 Base-Backbone interact. energy: -0.067 local terms energy: -130.348625 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -419.756254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.756254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.960251 (E_RNA) where: Base-Base interactions energy: -274.571 where: short stacking energy: -134.329 Base-Backbone interact. energy: -0.215 local terms energy: -145.174108 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -44.515 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -345.511208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.511208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.603795 (E_RNA) where: Base-Base interactions energy: -224.957 where: short stacking energy: -115.463 Base-Backbone interact. energy: -0.270 local terms energy: -120.377442 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -34.966 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: 15 Temperature: 1.150000 Total energy: -304.435558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.435558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.436679 (E_RNA) where: Base-Base interactions energy: -197.785 where: short stacking energy: -100.060 Base-Backbone interact. energy: -0.473 local terms energy: -121.178676 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -22.451 Dist. restrs. and SS energy: 15.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -282.224842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.224842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.465535 (E_RNA) where: Base-Base interactions energy: -171.466 where: short stacking energy: -94.544 Base-Backbone interact. energy: -0.276 local terms energy: -110.723527 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -20.137 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: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -264.213750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.213750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.449055 (E_RNA) where: Base-Base interactions energy: -157.657 where: short stacking energy: -87.877 Base-Backbone interact. energy: -0.354 local terms energy: -106.437497 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -14.972 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: 15 Temperature: 1.300000 Total energy: -300.360799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.360799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.689152 (E_RNA) where: Base-Base interactions energy: -185.258 where: short stacking energy: -94.337 Base-Backbone interact. energy: -0.895 local terms energy: -114.535713 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -29.053 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -218.446113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.446113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.498037 (E_RNA) where: Base-Base interactions energy: -125.875 where: short stacking energy: -59.479 Base-Backbone interact. energy: 0.053 local terms energy: -92.676532 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -6.426 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: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -465.930380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.930380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.046778 (E_RNA) where: Base-Base interactions energy: -318.198 where: short stacking energy: -148.947 Base-Backbone interact. energy: -0.356 local terms energy: -147.492083 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -39.479 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -436.596242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.596242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.692913 (E_RNA) where: Base-Base interactions energy: -295.911 where: short stacking energy: -130.668 Base-Backbone interact. energy: 1.145 local terms energy: -141.926966 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -35.959 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: 16 Temperature: 1.000000 Total energy: -423.414749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.414749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.414749 (E_RNA) where: Base-Base interactions energy: -291.514 where: short stacking energy: -133.142 Base-Backbone interact. energy: -0.221 local terms energy: -131.679847 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 0.000 (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: 16 Temperature: 1.050000 Total energy: -423.674078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.674078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.674078 (E_RNA) where: Base-Base interactions energy: -286.227 where: short stacking energy: -139.606 Base-Backbone interact. energy: -0.166 local terms energy: -137.280912 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -355.813010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.813010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.825555 (E_RNA) where: Base-Base interactions energy: -239.857 where: short stacking energy: -124.082 Base-Backbone interact. energy: -0.163 local terms energy: -115.806253 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -24.070 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -359.616924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.616924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.413975 (E_RNA) where: Base-Base interactions energy: -237.845 where: short stacking energy: -119.260 Base-Backbone interact. energy: -0.064 local terms energy: -132.505720 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -27.190 Dist. restrs. and SS energy: 10.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -263.418088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.418088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.510906 (E_RNA) where: Base-Base interactions energy: -163.119 where: short stacking energy: -77.280 Base-Backbone interact. energy: -0.411 local terms energy: -99.981109 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -10.506 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: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -262.719571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.719571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.790846 (E_RNA) where: Base-Base interactions energy: -162.070 where: short stacking energy: -90.761 Base-Backbone interact. energy: 1.671 local terms energy: -102.392390 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -16.556 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: 16 Temperature: 1.300000 Total energy: -290.955449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.955449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.015303 (E_RNA) where: Base-Base interactions energy: -175.533 where: short stacking energy: -93.913 Base-Backbone interact. energy: -0.521 local terms energy: -114.962008 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -25.585 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: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -219.794350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.794350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.962153 (E_RNA) where: Base-Base interactions energy: -135.804 where: short stacking energy: -51.411 Base-Backbone interact. energy: -1.269 local terms energy: -82.889378 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -4.129 tors. eta vs tors. theta energy: -3.303 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -463.718295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.718295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.740886 (E_RNA) where: Base-Base interactions energy: -317.457 where: short stacking energy: -151.152 Base-Backbone interact. energy: -1.103 local terms energy: -145.180831 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -42.640 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: 17 Temperature: 0.950000 Total energy: -436.438763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.438763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.499100 (E_RNA) where: Base-Base interactions energy: -295.766 where: short stacking energy: -134.016 Base-Backbone interact. energy: 0.530 local terms energy: -141.262950 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -37.446 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: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -426.721539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.721539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.721539 (E_RNA) where: Base-Base interactions energy: -286.231 where: short stacking energy: -131.268 Base-Backbone interact. energy: -0.200 local terms energy: -140.290360 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -36.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -443.444189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.444189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.726085 (E_RNA) where: Base-Base interactions energy: -290.928 where: short stacking energy: -143.773 Base-Backbone interact. energy: -0.522 local terms energy: -152.276056 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -372.258408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.258408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.272906 (E_RNA) where: Base-Base interactions energy: -244.176 where: short stacking energy: -125.664 Base-Backbone interact. energy: -0.774 local terms energy: -127.323323 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -33.347 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: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -336.120677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.120677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.936356 (E_RNA) where: Base-Base interactions energy: -226.360 where: short stacking energy: -114.524 Base-Backbone interact. energy: -0.802 local terms energy: -120.773418 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -27.801 Dist. restrs. and SS energy: 11.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -265.456476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.456476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.708069 (E_RNA) where: Base-Base interactions energy: -153.308 where: short stacking energy: -90.541 Base-Backbone interact. energy: -0.128 local terms energy: -112.272046 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -16.620 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -288.768735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.768735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.838231 (E_RNA) where: Base-Base interactions energy: -190.527 where: short stacking energy: -79.249 Base-Backbone interact. energy: -0.636 local terms energy: -97.674685 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -11.242 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -253.973316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.973316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.024759 (E_RNA) where: Base-Base interactions energy: -151.254 where: short stacking energy: -76.562 Base-Backbone interact. energy: -0.122 local terms energy: -102.648618 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -19.406 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: 17 Temperature: 1.350000 Total energy: -240.309473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.309473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.331702 (E_RNA) where: Base-Base interactions energy: -151.391 where: short stacking energy: -80.002 Base-Backbone interact. energy: 1.052 local terms energy: -89.992617 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -6.520 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -464.813971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.813971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.813971 (E_RNA) where: Base-Base interactions energy: -318.332 where: short stacking energy: -141.126 Base-Backbone interact. energy: -0.267 local terms energy: -146.215017 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: 0.000 (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: 18 Temperature: 0.950000 Total energy: -445.053525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.053525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.074785 (E_RNA) where: Base-Base interactions energy: -306.339 where: short stacking energy: -144.868 Base-Backbone interact. energy: -0.256 local terms energy: -138.479552 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -41.863 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: 18 Temperature: 1.000000 Total energy: -445.169329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.169329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.221622 (E_RNA) where: Base-Base interactions energy: -299.760 where: short stacking energy: -142.318 Base-Backbone interact. energy: -1.189 local terms energy: -144.272576 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -40.031 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: 18 Temperature: 1.050000 Total energy: -417.090144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.090144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.222236 (E_RNA) where: Base-Base interactions energy: -270.937 where: short stacking energy: -129.726 Base-Backbone interact. energy: -0.477 local terms energy: -145.809120 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -33.626 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: 18 Temperature: 1.100000 Total energy: -370.386294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.386294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.448355 (E_RNA) where: Base-Base interactions energy: -255.844 where: short stacking energy: -123.509 Base-Backbone interact. energy: -0.037 local terms energy: -131.566798 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -32.791 Dist. restrs. and SS energy: 17.062 (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: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -310.165053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.165053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.178804 (E_RNA) where: Base-Base interactions energy: -204.083 where: short stacking energy: -88.865 Base-Backbone interact. energy: -0.347 local terms energy: -105.748529 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -20.076 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: 18 Temperature: 1.200000 Total energy: -321.383013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.383013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.401443 (E_RNA) where: Base-Base interactions energy: -210.941 where: short stacking energy: -107.554 Base-Backbone interact. energy: -0.268 local terms energy: -110.192161 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -27.166 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: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -269.120971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.120971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.174898 (E_RNA) where: Base-Base interactions energy: -156.651 where: short stacking energy: -78.878 Base-Backbone interact. energy: 1.226 local terms energy: -113.749711 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -17.893 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: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -254.976711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.976711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.185304 (E_RNA) where: Base-Base interactions energy: -150.979 where: short stacking energy: -65.876 Base-Backbone interact. energy: -0.841 local terms energy: -103.366144 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -16.756 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -217.975476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.975476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.051081 (E_RNA) where: Base-Base interactions energy: -121.735 where: short stacking energy: -59.918 Base-Backbone interact. energy: -1.394 local terms energy: -94.922719 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -4.421 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -458.823221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.823221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.183013 (E_RNA) where: Base-Base interactions energy: -302.736 where: short stacking energy: -144.328 Base-Backbone interact. energy: -0.002 local terms energy: -156.444426 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -44.473 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: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -445.576265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.576265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.668537 (E_RNA) where: Base-Base interactions energy: -296.114 where: short stacking energy: -135.634 Base-Backbone interact. energy: -0.281 local terms energy: -149.274186 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -43.492 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: 19 Temperature: 1.000000 Total energy: -429.281801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.281801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.394298 (E_RNA) where: Base-Base interactions energy: -290.230 where: short stacking energy: -136.635 Base-Backbone interact. energy: -0.360 local terms energy: -138.803945 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -38.938 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: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -401.882313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.882313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.945466 (E_RNA) where: Base-Base interactions energy: -259.548 where: short stacking energy: -121.507 Base-Backbone interact. energy: 0.091 local terms energy: -142.488533 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -38.331 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: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -347.251755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.251755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.001725 (E_RNA) where: Base-Base interactions energy: -242.037 where: short stacking energy: -115.728 Base-Backbone interact. energy: -0.232 local terms energy: -125.733023 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -34.361 Dist. restrs. and SS energy: 20.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -349.253651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.253651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.322597 (E_RNA) where: Base-Base interactions energy: -226.377 where: short stacking energy: -108.713 Base-Backbone interact. energy: -0.207 local terms energy: -122.738420 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -23.143 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: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -310.851100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.851100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.983857 (E_RNA) where: Base-Base interactions energy: -198.577 where: short stacking energy: -104.609 Base-Backbone interact. energy: -0.430 local terms energy: -111.977327 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -19.046 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -284.508080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.508080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.612295 (E_RNA) where: Base-Base interactions energy: -182.810 where: short stacking energy: -77.060 Base-Backbone interact. energy: -0.419 local terms energy: -101.383354 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -16.152 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -260.946785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.946785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.950393 (E_RNA) where: Base-Base interactions energy: -162.978 where: short stacking energy: -77.499 Base-Backbone interact. energy: 0.163 local terms energy: -98.136206 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -15.705 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: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -243.612194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.612194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.655069 (E_RNA) where: Base-Base interactions energy: -147.979 where: short stacking energy: -60.989 Base-Backbone interact. energy: -0.575 local terms energy: -95.101433 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -8.364 tors. eta vs tors. theta energy: -10.562 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: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -457.391652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.391652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.421556 (E_RNA) where: Base-Base interactions energy: -310.699 where: short stacking energy: -147.902 Base-Backbone interact. energy: -0.039 local terms energy: -146.682941 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -43.770 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -452.038922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.038922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.071110 (E_RNA) where: Base-Base interactions energy: -314.676 where: short stacking energy: -139.222 Base-Backbone interact. energy: -0.126 local terms energy: -137.269819 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -441.835067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.835067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.835993 (E_RNA) where: Base-Base interactions energy: -294.475 where: short stacking energy: -144.001 Base-Backbone interact. energy: -0.002 local terms energy: -147.359752 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -40.183 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: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -416.755013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.755013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.867281 (E_RNA) where: Base-Base interactions energy: -269.621 where: short stacking energy: -124.699 Base-Backbone interact. energy: -0.184 local terms energy: -147.062322 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -37.764 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: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -380.440968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.440968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.513155 (E_RNA) where: Base-Base interactions energy: -257.979 where: short stacking energy: -120.631 Base-Backbone interact. energy: -0.085 local terms energy: -122.449199 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -27.919 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -355.959222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.959222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.183849 (E_RNA) where: Base-Base interactions energy: -251.222 where: short stacking energy: -126.749 Base-Backbone interact. energy: -0.899 local terms energy: -118.062593 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -29.250 Dist. restrs. and SS energy: 14.225 (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: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -321.648014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.648014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.711561 (E_RNA) where: Base-Base interactions energy: -226.315 where: short stacking energy: -92.559 Base-Backbone interact. energy: 2.873 local terms energy: -98.269218 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -18.516 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: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -302.567209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.567209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.917672 (E_RNA) where: Base-Base interactions energy: -196.191 where: short stacking energy: -96.595 Base-Backbone interact. energy: -0.329 local terms energy: -106.397422 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -22.556 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: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -289.549823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.549823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.714906 (E_RNA) where: Base-Base interactions energy: -200.858 where: short stacking energy: -91.719 Base-Backbone interact. energy: 1.479 local terms energy: -90.336515 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -5.515 tors. eta vs tors. theta energy: -12.890 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -232.513108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.513108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.546415 (E_RNA) where: Base-Base interactions energy: -145.440 where: short stacking energy: -77.115 Base-Backbone interact. energy: 1.193 local terms energy: -88.299396 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -6.252 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: 21 Temperature: 0.900000 Total energy: -467.412377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.412377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.426984 (E_RNA) where: Base-Base interactions energy: -324.618 where: short stacking energy: -147.933 Base-Backbone interact. energy: -0.194 local terms energy: -142.614925 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -450.343643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.343643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.466388 (E_RNA) where: Base-Base interactions energy: -308.537 where: short stacking energy: -138.113 Base-Backbone interact. energy: -0.112 local terms energy: -141.816849 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -415.867931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.867931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.978672 (E_RNA) where: Base-Base interactions energy: -286.661 where: short stacking energy: -124.668 Base-Backbone interact. energy: -0.033 local terms energy: -129.284483 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -31.767 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: 21 Temperature: 1.050000 Total energy: -412.031725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.031725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.043737 (E_RNA) where: Base-Base interactions energy: -276.990 where: short stacking energy: -133.592 Base-Backbone interact. energy: -0.218 local terms energy: -134.836130 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -373.831991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.831991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.921081 (E_RNA) where: Base-Base interactions energy: -257.225 where: short stacking energy: -114.733 Base-Backbone interact. energy: -1.628 local terms energy: -115.067725 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -25.475 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -357.873650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.873650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.991012 (E_RNA) where: Base-Base interactions energy: -249.822 where: short stacking energy: -94.597 Base-Backbone interact. energy: -0.438 local terms energy: -107.730313 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -23.180 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: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -317.830924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.830924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.742297 (E_RNA) where: Base-Base interactions energy: -218.851 where: short stacking energy: -89.549 Base-Backbone interact. energy: -0.438 local terms energy: -111.453161 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -24.463 Dist. restrs. and SS energy: 12.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -316.757045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.757045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.822582 (E_RNA) where: Base-Base interactions energy: -212.026 where: short stacking energy: -103.444 Base-Backbone interact. energy: -1.383 local terms energy: -103.412964 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -22.824 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: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -274.532706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.532706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.534540 (E_RNA) where: Base-Base interactions energy: -180.037 where: short stacking energy: -85.816 Base-Backbone interact. energy: -0.878 local terms energy: -93.619617 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -19.272 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: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -237.744735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.744735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.162204 (E_RNA) where: Base-Base interactions energy: -151.758 where: short stacking energy: -79.597 Base-Backbone interact. energy: -0.588 local terms energy: -85.816678 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -5.944 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -457.349102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.349102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.403106 (E_RNA) where: Base-Base interactions energy: -304.256 where: short stacking energy: -140.192 Base-Backbone interact. energy: -0.038 local terms energy: -153.109197 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -39.666 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: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -454.666319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.666319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.771121 (E_RNA) where: Base-Base interactions energy: -309.001 where: short stacking energy: -141.616 Base-Backbone interact. energy: -0.554 local terms energy: -145.216946 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -42.348 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: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -430.523678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.523678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.550089 (E_RNA) where: Base-Base interactions energy: -292.343 where: short stacking energy: -122.902 Base-Backbone interact. energy: -0.762 local terms energy: -137.444885 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -36.659 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: 22 Temperature: 1.050000 Total energy: -403.109698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.109698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.245178 (E_RNA) where: Base-Base interactions energy: -280.270 where: short stacking energy: -128.473 Base-Backbone interact. energy: -0.014 local terms energy: -122.960730 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -382.913818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.913818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.964927 (E_RNA) where: Base-Base interactions energy: -265.335 where: short stacking energy: -125.390 Base-Backbone interact. energy: -0.004 local terms energy: -117.626512 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -31.373 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -356.872833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.872833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.937609 (E_RNA) where: Base-Base interactions energy: -241.956 where: short stacking energy: -104.824 Base-Backbone interact. energy: -0.297 local terms energy: -114.683931 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -25.448 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: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -324.412054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.412054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.698030 (E_RNA) where: Base-Base interactions energy: -195.411 where: short stacking energy: -100.480 Base-Backbone interact. energy: -0.182 local terms energy: -129.105535 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -29.908 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: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -303.703946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.703946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.461994 (E_RNA) where: Base-Base interactions energy: -213.808 where: short stacking energy: -93.090 Base-Backbone interact. energy: -0.109 local terms energy: -103.544436 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -5.980 tors. eta vs tors. theta energy: -20.690 Dist. restrs. and SS energy: 13.758 (S_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: 22 Temperature: 1.300000 Total energy: -282.854329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.854329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.925856 (E_RNA) where: Base-Base interactions energy: -183.458 where: short stacking energy: -87.874 Base-Backbone interact. energy: 1.397 local terms energy: -100.865156 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -17.721 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: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -240.096429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.096429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.388618 (E_RNA) where: Base-Base interactions energy: -135.664 where: short stacking energy: -73.546 Base-Backbone interact. energy: -0.995 local terms energy: -103.730322 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -10.374 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -463.289896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.289896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.317148 (E_RNA) where: Base-Base interactions energy: -309.480 where: short stacking energy: -145.469 Base-Backbone interact. energy: 0.204 local terms energy: -154.041688 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -41.949 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: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -443.065168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.065168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.072743 (E_RNA) where: Base-Base interactions energy: -296.163 where: short stacking energy: -138.372 Base-Backbone interact. energy: -0.534 local terms energy: -146.375488 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -40.331 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: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -444.106168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.106168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.172009 (E_RNA) where: Base-Base interactions energy: -292.349 where: short stacking energy: -134.850 Base-Backbone interact. energy: -0.148 local terms energy: -151.675179 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -42.230 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -398.500358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.500358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.526421 (E_RNA) where: Base-Base interactions energy: -268.861 where: short stacking energy: -115.666 Base-Backbone interact. energy: 1.908 local terms energy: -131.572499 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -29.174 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -383.340531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.340531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.411917 (E_RNA) where: Base-Base interactions energy: -256.492 where: short stacking energy: -115.941 Base-Backbone interact. energy: -0.707 local terms energy: -126.213122 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -29.918 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: 23 Temperature: 1.150000 Total energy: -337.132452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.132452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.094252 (E_RNA) where: Base-Base interactions energy: -220.738 where: short stacking energy: -97.014 Base-Backbone interact. energy: -0.030 local terms energy: -117.326627 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -21.102 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -349.622209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.622209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.673487 (E_RNA) where: Base-Base interactions energy: -242.065 where: short stacking energy: -104.764 Base-Backbone interact. energy: -0.099 local terms energy: -107.509098 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -24.605 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -266.834756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.834756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.872187 (E_RNA) where: Base-Base interactions energy: -166.945 where: short stacking energy: -81.916 Base-Backbone interact. energy: -1.610 local terms energy: -98.317199 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -12.373 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -258.359185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.359185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.524340 (E_RNA) where: Base-Base interactions energy: -171.902 where: short stacking energy: -80.117 Base-Backbone interact. energy: -0.543 local terms energy: -101.079305 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -10.453 Dist. restrs. and SS energy: 15.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -233.130225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.130225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.282154 (E_RNA) where: Base-Base interactions energy: -156.733 where: short stacking energy: -58.792 Base-Backbone interact. energy: -0.753 local terms energy: -75.796006 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -4.525 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: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -450.004515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.004515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.028609 (E_RNA) where: Base-Base interactions energy: -303.950 where: short stacking energy: -134.002 Base-Backbone interact. energy: -0.048 local terms energy: -146.030727 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -37.971 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: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -448.059364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.059364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.069520 (E_RNA) where: Base-Base interactions energy: -305.476 where: short stacking energy: -135.103 Base-Backbone interact. energy: -0.291 local terms energy: -142.302095 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -35.989 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: 24 Temperature: 1.000000 Total energy: -433.842889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.842889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.934861 (E_RNA) where: Base-Base interactions energy: -305.936 where: short stacking energy: -139.350 Base-Backbone interact. energy: 1.153 local terms energy: -129.151097 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -403.587790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.587790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.650912 (E_RNA) where: Base-Base interactions energy: -272.556 where: short stacking energy: -116.048 Base-Backbone interact. energy: -0.472 local terms energy: -130.623040 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -33.252 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: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -332.361522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.361522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.361522 (E_RNA) where: Base-Base interactions energy: -218.810 where: short stacking energy: -112.785 Base-Backbone interact. energy: -0.209 local terms energy: -113.343197 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -21.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -354.200829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.200829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.225813 (E_RNA) where: Base-Base interactions energy: -224.190 where: short stacking energy: -103.062 Base-Backbone interact. energy: -0.395 local terms energy: -129.640834 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -31.732 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: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -317.285377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.285377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.706832 (E_RNA) where: Base-Base interactions energy: -214.240 where: short stacking energy: -83.418 Base-Backbone interact. energy: -0.460 local terms energy: -103.006619 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -17.713 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -252.670654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.670654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.905273 (E_RNA) where: Base-Base interactions energy: -139.289 where: short stacking energy: -69.063 Base-Backbone interact. energy: -0.107 local terms energy: -113.509009 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -15.546 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -274.184603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.184603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.462713 (E_RNA) where: Base-Base interactions energy: -177.942 where: short stacking energy: -78.121 Base-Backbone interact. energy: -0.643 local terms energy: -95.877920 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -11.146 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: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -260.601912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.601912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.828969 (E_RNA) where: Base-Base interactions energy: -176.067 where: short stacking energy: -90.994 Base-Backbone interact. energy: -0.547 local terms energy: -99.215325 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -15.559 Dist. restrs. and SS energy: 15.227 (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: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -459.054246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.054246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.099923 (E_RNA) where: Base-Base interactions energy: -311.961 where: short stacking energy: -143.018 Base-Backbone interact. energy: -0.114 local terms energy: -147.024217 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -42.748 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: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -447.096171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.096171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.203066 (E_RNA) where: Base-Base interactions energy: -303.663 where: short stacking energy: -136.295 Base-Backbone interact. energy: -0.106 local terms energy: -143.434539 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -39.298 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: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -447.299621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.299621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.366155 (E_RNA) where: Base-Base interactions energy: -311.033 where: short stacking energy: -152.468 Base-Backbone interact. energy: -0.006 local terms energy: -136.327085 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -42.575 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: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -380.194167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.194167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.205780 (E_RNA) where: Base-Base interactions energy: -254.449 where: short stacking energy: -114.386 Base-Backbone interact. energy: 0.815 local terms energy: -126.571668 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -29.736 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -337.308522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.308522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.312778 (E_RNA) where: Base-Base interactions energy: -205.924 where: short stacking energy: -107.455 Base-Backbone interact. energy: -0.097 local terms energy: -131.291036 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -29.842 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -334.437678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.437678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.617596 (E_RNA) where: Base-Base interactions energy: -221.703 where: short stacking energy: -104.733 Base-Backbone interact. energy: 1.277 local terms energy: -114.192006 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -27.916 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: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -317.680052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.680052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.740663 (E_RNA) where: Base-Base interactions energy: -210.387 where: short stacking energy: -94.226 Base-Backbone interact. energy: -1.439 local terms energy: -105.914346 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -21.150 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -265.994705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.994705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.437789 (E_RNA) where: Base-Base interactions energy: -179.264 where: short stacking energy: -80.744 Base-Backbone interact. energy: -1.354 local terms energy: -85.820249 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -10.049 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -265.557242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.557242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.640279 (E_RNA) where: Base-Base interactions energy: -174.498 where: short stacking energy: -80.291 Base-Backbone interact. energy: -0.485 local terms energy: -90.657757 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -13.333 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: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -255.333310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.333310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.500266 (E_RNA) where: Base-Base interactions energy: -147.979 where: short stacking energy: -83.903 Base-Backbone interact. energy: 0.174 local terms energy: -107.694776 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -14.491 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: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -462.734654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.734654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.900732 (E_RNA) where: Base-Base interactions energy: -311.037 where: short stacking energy: -139.099 Base-Backbone interact. energy: 0.383 local terms energy: -152.246694 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -40.285 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: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -441.022877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.022877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.054506 (E_RNA) where: Base-Base interactions energy: -301.482 where: short stacking energy: -143.807 Base-Backbone interact. energy: -1.268 local terms energy: -138.304831 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -37.040 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: 26 Temperature: 1.000000 Total energy: -431.424620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.424620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.437414 (E_RNA) where: Base-Base interactions energy: -297.192 where: short stacking energy: -149.967 Base-Backbone interact. energy: -0.964 local terms energy: -133.281608 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -40.278 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: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -379.372960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.372960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.519201 (E_RNA) where: Base-Base interactions energy: -260.462 where: short stacking energy: -110.116 Base-Backbone interact. energy: -0.787 local terms energy: -118.270674 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -27.539 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: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -335.498911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.498911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.692036 (E_RNA) where: Base-Base interactions energy: -212.056 where: short stacking energy: -113.755 Base-Backbone interact. energy: -0.484 local terms energy: -123.152060 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -23.296 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: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -337.785677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.785677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.176988 (E_RNA) where: Base-Base interactions energy: -221.468 where: short stacking energy: -102.898 Base-Backbone interact. energy: -0.458 local terms energy: -116.250651 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -25.395 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -306.990610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.990610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.994932 (E_RNA) where: Base-Base interactions energy: -197.990 where: short stacking energy: -88.937 Base-Backbone interact. energy: -0.216 local terms energy: -108.789608 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -21.503 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -268.844252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.844252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.920810 (E_RNA) where: Base-Base interactions energy: -176.135 where: short stacking energy: -71.466 Base-Backbone interact. energy: -1.353 local terms energy: -91.432936 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -9.261 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -239.172267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.172267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.486143 (E_RNA) where: Base-Base interactions energy: -131.691 where: short stacking energy: -63.795 Base-Backbone interact. energy: -0.126 local terms energy: -107.668923 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -13.474 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -257.308941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.308941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.420060 (E_RNA) where: Base-Base interactions energy: -156.036 where: short stacking energy: -67.344 Base-Backbone interact. energy: -0.330 local terms energy: -101.054164 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -19.643 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -463.044580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.044580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.044580 (E_RNA) where: Base-Base interactions energy: -316.250 where: short stacking energy: -133.742 Base-Backbone interact. energy: -0.062 local terms energy: -146.732725 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -41.686 Dist. restrs. and SS energy: 0.000 (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: 27 Temperature: 0.950000 Total energy: -443.709377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.709377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.373772 (E_RNA) where: Base-Base interactions energy: -296.376 where: short stacking energy: -148.947 Base-Backbone interact. energy: -0.613 local terms energy: -147.384804 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -41.676 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -424.753161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.753161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.871504 (E_RNA) where: Base-Base interactions energy: -280.685 where: short stacking energy: -129.908 Base-Backbone interact. energy: -2.340 local terms energy: -141.847246 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -37.704 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: 27 Temperature: 1.050000 Total energy: -367.113282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.113282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.113282 (E_RNA) where: Base-Base interactions energy: -242.055 where: short stacking energy: -110.735 Base-Backbone interact. energy: -0.932 local terms energy: -124.126032 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -26.617 Dist. restrs. and SS energy: 0.000 (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: 27 Temperature: 1.100000 Total energy: -362.221690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.221690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.260775 (E_RNA) where: Base-Base interactions energy: -254.897 where: short stacking energy: -100.926 Base-Backbone interact. energy: 1.324 local terms energy: -108.688018 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -15.248 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -327.793755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.793755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.038763 (E_RNA) where: Base-Base interactions energy: -217.279 where: short stacking energy: -105.721 Base-Backbone interact. energy: 0.833 local terms energy: -111.592811 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -31.631 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: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -328.091540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.091540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.091540 (E_RNA) where: Base-Base interactions energy: -217.230 where: short stacking energy: -102.690 Base-Backbone interact. energy: -0.438 local terms energy: -110.423769 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -15.214 Dist. restrs. and SS energy: 0.000 (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: 27 Temperature: 1.250000 Total energy: -267.387672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.387672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.582208 (E_RNA) where: Base-Base interactions energy: -165.051 where: short stacking energy: -65.573 Base-Backbone interact. energy: 4.612 local terms energy: -107.143668 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -12.088 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -252.252201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.252201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.325526 (E_RNA) where: Base-Base interactions energy: -167.850 where: short stacking energy: -73.186 Base-Backbone interact. energy: -0.120 local terms energy: -84.355609 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -4.590 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -236.639300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.639300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.769716 (E_RNA) where: Base-Base interactions energy: -151.847 where: short stacking energy: -67.501 Base-Backbone interact. energy: 1.258 local terms energy: -86.181236 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -4.832 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: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -456.997398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.997398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.075145 (E_RNA) where: Base-Base interactions energy: -313.037 where: short stacking energy: -144.075 Base-Backbone interact. energy: -0.596 local terms energy: -143.442106 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -43.608 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: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -443.076694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.076694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.076694 (E_RNA) where: Base-Base interactions energy: -295.827 where: short stacking energy: -137.521 Base-Backbone interact. energy: -0.004 local terms energy: -147.245618 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -43.881 Dist. restrs. and SS energy: 0.000 (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: 28 Temperature: 1.000000 Total energy: -419.130190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.130190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.144046 (E_RNA) where: Base-Base interactions energy: -291.667 where: short stacking energy: -125.817 Base-Backbone interact. energy: -0.480 local terms energy: -126.997817 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -32.108 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: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -415.375730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.375730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.422159 (E_RNA) where: Base-Base interactions energy: -287.034 where: short stacking energy: -117.064 Base-Backbone interact. energy: 1.668 local terms energy: -130.055700 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -33.595 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -377.615736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.615736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.624503 (E_RNA) where: Base-Base interactions energy: -264.917 where: short stacking energy: -111.932 Base-Backbone interact. energy: -0.322 local terms energy: -112.384978 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -22.785 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -336.733809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.733809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.900057 (E_RNA) where: Base-Base interactions energy: -222.405 where: short stacking energy: -111.512 Base-Backbone interact. energy: -1.047 local terms energy: -113.448848 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -23.955 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: 28 Temperature: 1.200000 Total energy: -315.251096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.251096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.323928 (E_RNA) where: Base-Base interactions energy: -200.970 where: short stacking energy: -103.862 Base-Backbone interact. energy: -0.183 local terms energy: -114.170464 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -30.189 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: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -277.175155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.175155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.319022 (E_RNA) where: Base-Base interactions energy: -163.772 where: short stacking energy: -80.310 Base-Backbone interact. energy: -0.318 local terms energy: -113.229169 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -19.966 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: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -257.527259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.527259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.559643 (E_RNA) where: Base-Base interactions energy: -167.513 where: short stacking energy: -71.050 Base-Backbone interact. energy: 1.636 local terms energy: -91.682449 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -8.749 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: 28 Temperature: 1.350000 Total energy: -237.328181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.328181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.386035 (E_RNA) where: Base-Base interactions energy: -145.887 where: short stacking energy: -72.123 Base-Backbone interact. energy: -0.326 local terms energy: -91.173044 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: -13.956 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: 29 Temperature: 0.900000 Total energy: -462.400762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.400762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.418714 (E_RNA) where: Base-Base interactions energy: -311.125 where: short stacking energy: -143.575 Base-Backbone interact. energy: -0.516 local terms energy: -150.777414 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -42.828 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: 29 Temperature: 0.950000 Total energy: -435.171474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.171474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.184688 (E_RNA) where: Base-Base interactions energy: -295.491 where: short stacking energy: -137.855 Base-Backbone interact. energy: -0.185 local terms energy: -139.508791 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -39.794 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: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -437.663618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.663618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.674442 (E_RNA) where: Base-Base interactions energy: -294.385 where: short stacking energy: -145.285 Base-Backbone interact. energy: -0.042 local terms energy: -143.247496 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -40.743 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: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -421.522482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.522482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.576671 (E_RNA) where: Base-Base interactions energy: -303.098 where: short stacking energy: -123.444 Base-Backbone interact. energy: -0.116 local terms energy: -118.362473 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -383.203733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.203733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.600516 (E_RNA) where: Base-Base interactions energy: -260.540 where: short stacking energy: -108.352 Base-Backbone interact. energy: 0.675 local terms energy: -123.735430 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -32.690 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: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -362.224148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.224148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.240878 (E_RNA) where: Base-Base interactions energy: -245.149 where: short stacking energy: -122.148 Base-Backbone interact. energy: 0.816 local terms energy: -117.907890 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -31.937 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -329.656663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.656663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.656823 (E_RNA) where: Base-Base interactions energy: -211.563 where: short stacking energy: -107.540 Base-Backbone interact. energy: -0.135 local terms energy: -117.959287 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -22.970 Dist. restrs. and SS energy: 0.000 (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: 29 Temperature: 1.250000 Total energy: -273.875984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.875984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.875984 (E_RNA) where: Base-Base interactions energy: -167.395 where: short stacking energy: -87.971 Base-Backbone interact. energy: 1.959 local terms energy: -108.440545 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -15.192 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: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -264.677064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.677064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.916058 (E_RNA) where: Base-Base interactions energy: -166.934 where: short stacking energy: -66.614 Base-Backbone interact. energy: -0.151 local terms energy: -97.830361 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -9.086 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: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -237.475600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.475600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.575534 (E_RNA) where: Base-Base interactions energy: -137.317 where: short stacking energy: -68.612 Base-Backbone interact. energy: -0.291 local terms energy: -99.967394 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -9.352 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: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -455.993935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.993935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.175788 (E_RNA) where: Base-Base interactions energy: -313.919 where: short stacking energy: -142.911 Base-Backbone interact. energy: 0.482 local terms energy: -142.738145 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -456.494433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.494433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.683965 (E_RNA) where: Base-Base interactions energy: -307.705 where: short stacking energy: -140.861 Base-Backbone interact. energy: -0.051 local terms energy: -150.927469 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -432.808283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.808283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.903796 (E_RNA) where: Base-Base interactions energy: -300.003 where: short stacking energy: -118.898 Base-Backbone interact. energy: -0.198 local terms energy: -132.702005 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -38.138 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: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -412.327194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.327194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.492661 (E_RNA) where: Base-Base interactions energy: -275.994 where: short stacking energy: -129.563 Base-Backbone interact. energy: -0.422 local terms energy: -136.076992 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -364.679237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.679237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.710607 (E_RNA) where: Base-Base interactions energy: -244.745 where: short stacking energy: -121.781 Base-Backbone interact. energy: 0.338 local terms energy: -120.303534 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -33.348 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: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -361.580401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.580401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.604635 (E_RNA) where: Base-Base interactions energy: -244.386 where: short stacking energy: -94.471 Base-Backbone interact. energy: -0.097 local terms energy: -117.121281 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -20.627 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: 30 Temperature: 1.200000 Total energy: -364.985163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.985163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.011975 (E_RNA) where: Base-Base interactions energy: -256.308 where: short stacking energy: -123.221 Base-Backbone interact. energy: -1.308 local terms energy: -107.396040 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -31.076 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: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -268.520271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.520271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.562091 (E_RNA) where: Base-Base interactions energy: -169.545 where: short stacking energy: -82.568 Base-Backbone interact. energy: 1.312 local terms energy: -100.328519 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -15.929 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: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -283.348356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.348356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.894525 (E_RNA) where: Base-Base interactions energy: -191.963 where: short stacking energy: -90.364 Base-Backbone interact. energy: 1.378 local terms energy: -93.309055 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -22.257 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: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -229.376369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.376369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.382566 (E_RNA) where: Base-Base interactions energy: -142.529 where: short stacking energy: -62.170 Base-Backbone interact. energy: -0.995 local terms energy: -85.858158 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -1.960 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -462.542802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.542802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.589904 (E_RNA) where: Base-Base interactions energy: -315.124 where: short stacking energy: -152.106 Base-Backbone interact. energy: -0.009 local terms energy: -147.457040 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -40.030 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: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -446.848272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.848272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.848272 (E_RNA) where: Base-Base interactions energy: -302.175 where: short stacking energy: -142.732 Base-Backbone interact. energy: -0.012 local terms energy: -144.660564 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -40.774 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: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -444.222069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.222069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.315923 (E_RNA) where: Base-Base interactions energy: -308.126 where: short stacking energy: -133.678 Base-Backbone interact. energy: -0.008 local terms energy: -136.182524 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -41.974 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: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -420.811166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.811166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.036287 (E_RNA) where: Base-Base interactions energy: -282.965 where: short stacking energy: -130.183 Base-Backbone interact. energy: -1.304 local terms energy: -136.767229 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -364.680281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.680281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.750442 (E_RNA) where: Base-Base interactions energy: -243.118 where: short stacking energy: -113.532 Base-Backbone interact. energy: 1.264 local terms energy: -122.896631 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -30.548 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: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -318.700685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.700685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.732220 (E_RNA) where: Base-Base interactions energy: -208.177 where: short stacking energy: -99.279 Base-Backbone interact. energy: -0.161 local terms energy: -110.393786 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -23.109 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: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -314.221410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.221410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.295328 (E_RNA) where: Base-Base interactions energy: -203.137 where: short stacking energy: -91.463 Base-Backbone interact. energy: -1.240 local terms energy: -109.918436 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -28.099 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: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -271.554962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.554962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.565295 (E_RNA) where: Base-Base interactions energy: -171.923 where: short stacking energy: -75.330 Base-Backbone interact. energy: -2.289 local terms energy: -97.353444 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -17.212 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: 31 Temperature: 1.300000 Total energy: -284.799446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.799446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.042657 (E_RNA) where: Base-Base interactions energy: -172.766 where: short stacking energy: -97.604 Base-Backbone interact. energy: -0.878 local terms energy: -111.398990 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -23.173 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: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -244.512004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.512004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.531613 (E_RNA) where: Base-Base interactions energy: -133.848 where: short stacking energy: -64.064 Base-Backbone interact. energy: -0.427 local terms energy: -110.256879 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -19.695 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: 32 Temperature: 0.900000 Total energy: -455.495676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.495676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.564384 (E_RNA) where: Base-Base interactions energy: -301.936 where: short stacking energy: -132.933 Base-Backbone interact. energy: -0.283 local terms energy: -153.345494 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -450.044057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.044057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.112381 (E_RNA) where: Base-Base interactions energy: -308.447 where: short stacking energy: -132.572 Base-Backbone interact. energy: -0.593 local terms energy: -141.072328 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -40.364 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: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -425.528201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.528201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.569723 (E_RNA) where: Base-Base interactions energy: -292.853 where: short stacking energy: -141.642 Base-Backbone interact. energy: -0.004 local terms energy: -132.712775 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -41.299 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: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -417.114536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.114536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.541965 (E_RNA) where: Base-Base interactions energy: -281.992 where: short stacking energy: -127.942 Base-Backbone interact. energy: -1.311 local terms energy: -134.238820 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -39.351 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -376.541739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.541739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.787789 (E_RNA) where: Base-Base interactions energy: -253.137 where: short stacking energy: -115.211 Base-Backbone interact. energy: -1.558 local terms energy: -122.093121 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -29.852 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: 32 Temperature: 1.150000 Total energy: -321.987658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.987658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.036357 (E_RNA) where: Base-Base interactions energy: -210.397 where: short stacking energy: -89.182 Base-Backbone interact. energy: -0.643 local terms energy: -110.996960 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -19.498 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: 32 Temperature: 1.200000 Total energy: -286.573806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.573806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.635556 (E_RNA) where: Base-Base interactions energy: -183.397 where: short stacking energy: -88.588 Base-Backbone interact. energy: -0.236 local terms energy: -103.002200 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -19.434 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: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -313.866435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.866435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.193647 (E_RNA) where: Base-Base interactions energy: -204.197 where: short stacking energy: -94.394 Base-Backbone interact. energy: -0.878 local terms energy: -109.117979 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -11.899 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -26.720 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -248.781073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.781073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.781073 (E_RNA) where: Base-Base interactions energy: -153.521 where: short stacking energy: -62.327 Base-Backbone interact. energy: -0.132 local terms energy: -95.128188 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -2.312 Dist. restrs. and SS energy: 0.000 (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: 32 Temperature: 1.350000 Total energy: -242.931359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.931359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.465566 (E_RNA) where: Base-Base interactions energy: -162.669 where: short stacking energy: -70.644 Base-Backbone interact. energy: -0.497 local terms energy: -80.298810 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: 0.165 tors. eta vs tors. theta energy: -22.028 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -463.462148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.462148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.524598 (E_RNA) where: Base-Base interactions energy: -311.794 where: short stacking energy: -134.506 Base-Backbone interact. energy: -0.003 local terms energy: -151.727412 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -433.467056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.467056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.643043 (E_RNA) where: Base-Base interactions energy: -292.751 where: short stacking energy: -139.173 Base-Backbone interact. energy: -0.048 local terms energy: -140.843441 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -38.751 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: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -437.735233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.735233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.813750 (E_RNA) where: Base-Base interactions energy: -302.577 where: short stacking energy: -133.199 Base-Backbone interact. energy: -0.843 local terms energy: -134.394044 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -417.000743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.000743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.032229 (E_RNA) where: Base-Base interactions energy: -286.636 where: short stacking energy: -121.358 Base-Backbone interact. energy: -0.661 local terms energy: -129.735388 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -385.132743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.132743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.144573 (E_RNA) where: Base-Base interactions energy: -265.875 where: short stacking energy: -132.185 Base-Backbone interact. energy: 1.839 local terms energy: -121.108622 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -34.931 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: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -314.552353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.552353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.606376 (E_RNA) where: Base-Base interactions energy: -213.618 where: short stacking energy: -92.610 Base-Backbone interact. energy: -1.048 local terms energy: -99.940521 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -17.927 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: 33 Temperature: 1.200000 Total energy: -290.861225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.861225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.029873 (E_RNA) where: Base-Base interactions energy: -183.299 where: short stacking energy: -93.768 Base-Backbone interact. energy: 0.435 local terms energy: -108.166216 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -19.170 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -328.436983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.436983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.467764 (E_RNA) where: Base-Base interactions energy: -211.473 where: short stacking energy: -103.990 Base-Backbone interact. energy: -1.667 local terms energy: -115.327191 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -31.498 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -254.168288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.168288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.206410 (E_RNA) where: Base-Base interactions energy: -153.444 where: short stacking energy: -83.217 Base-Backbone interact. energy: -0.527 local terms energy: -100.235362 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -19.524 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: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -234.665343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.665343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.786668 (E_RNA) where: Base-Base interactions energy: -143.733 where: short stacking energy: -81.634 Base-Backbone interact. energy: -0.481 local terms energy: -90.572040 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -15.163 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: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -460.730445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.730445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.901460 (E_RNA) where: Base-Base interactions energy: -322.086 where: short stacking energy: -144.769 Base-Backbone interact. energy: -0.230 local terms energy: -138.585995 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -39.442 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: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -436.813103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.813103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.886449 (E_RNA) where: Base-Base interactions energy: -304.284 where: short stacking energy: -133.708 Base-Backbone interact. energy: -0.404 local terms energy: -132.198985 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -444.831936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.831936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.837382 (E_RNA) where: Base-Base interactions energy: -304.329 where: short stacking energy: -134.863 Base-Backbone interact. energy: -0.134 local terms energy: -140.374596 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -40.727 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: 34 Temperature: 1.050000 Total energy: -417.424065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.424065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.424065 (E_RNA) where: Base-Base interactions energy: -291.030 where: short stacking energy: -123.999 Base-Backbone interact. energy: -0.239 local terms energy: -126.155829 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -328.586060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.586060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.597322 (E_RNA) where: Base-Base interactions energy: -214.713 where: short stacking energy: -108.065 Base-Backbone interact. energy: -0.878 local terms energy: -113.006581 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -28.200 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: 34 Temperature: 1.150000 Total energy: -399.379523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.379523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.494851 (E_RNA) where: Base-Base interactions energy: -270.013 where: short stacking energy: -130.020 Base-Backbone interact. energy: -0.361 local terms energy: -129.119892 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -36.387 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: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -342.509609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.509609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.781929 (E_RNA) where: Base-Base interactions energy: -221.138 where: short stacking energy: -118.344 Base-Backbone interact. energy: 0.054 local terms energy: -121.697704 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -29.417 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -295.594703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.594703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.655685 (E_RNA) where: Base-Base interactions energy: -190.068 where: short stacking energy: -102.982 Base-Backbone interact. energy: 1.176 local terms energy: -106.764199 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -21.716 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -241.119530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.119530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.167402 (E_RNA) where: Base-Base interactions energy: -153.676 where: short stacking energy: -68.612 Base-Backbone interact. energy: -0.429 local terms energy: -87.063148 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -8.962 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: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -234.831662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.831662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.256535 (E_RNA) where: Base-Base interactions energy: -139.164 where: short stacking energy: -67.517 Base-Backbone interact. energy: 0.752 local terms energy: -96.843987 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -6.883 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -457.954379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.954379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.997887 (E_RNA) where: Base-Base interactions energy: -308.850 where: short stacking energy: -135.438 Base-Backbone interact. energy: -0.856 local terms energy: -148.291819 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -45.694 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: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -438.390329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.390329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.390329 (E_RNA) where: Base-Base interactions energy: -285.955 where: short stacking energy: -126.750 Base-Backbone interact. energy: -1.399 local terms energy: -151.036108 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -41.112 Dist. restrs. and SS energy: 0.000 (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: 35 Temperature: 1.000000 Total energy: -437.206220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.206220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.456712 (E_RNA) where: Base-Base interactions energy: -313.966 where: short stacking energy: -136.893 Base-Backbone interact. energy: -0.261 local terms energy: -123.229677 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -33.988 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: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -430.289761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.289761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.369003 (E_RNA) where: Base-Base interactions energy: -303.546 where: short stacking energy: -144.365 Base-Backbone interact. energy: 2.900 local terms energy: -129.723183 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -35.668 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -349.034275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.034275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.071415 (E_RNA) where: Base-Base interactions energy: -226.419 where: short stacking energy: -117.656 Base-Backbone interact. energy: 2.995 local terms energy: -125.647276 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -24.030 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -329.234352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.234352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.285879 (E_RNA) where: Base-Base interactions energy: -209.807 where: short stacking energy: -98.094 Base-Backbone interact. energy: 0.795 local terms energy: -120.274054 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -20.965 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -399.649641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.649641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.679472 (E_RNA) where: Base-Base interactions energy: -273.718 where: short stacking energy: -118.963 Base-Backbone interact. energy: -0.592 local terms energy: -125.369800 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -30.008 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -248.146289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.146289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.146289 (E_RNA) where: Base-Base interactions energy: -145.944 where: short stacking energy: -70.931 Base-Backbone interact. energy: -0.272 local terms energy: -101.930620 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -12.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -274.624776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.624776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.646361 (E_RNA) where: Base-Base interactions energy: -177.062 where: short stacking energy: -74.635 Base-Backbone interact. energy: -0.039 local terms energy: -97.544962 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -16.651 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -257.898484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.898484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.914223 (E_RNA) where: Base-Base interactions energy: -177.514 where: short stacking energy: -86.667 Base-Backbone interact. energy: -0.826 local terms energy: -79.575009 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -11.874 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: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -460.986281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.986281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.653947 (E_RNA) where: Base-Base interactions energy: -309.157 where: short stacking energy: -131.696 Base-Backbone interact. energy: -0.160 local terms energy: -152.337668 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -444.486911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.486911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.496844 (E_RNA) where: Base-Base interactions energy: -304.442 where: short stacking energy: -135.804 Base-Backbone interact. energy: -0.389 local terms energy: -139.665927 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -40.656 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: 36 Temperature: 1.000000 Total energy: -427.070088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.070088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.117880 (E_RNA) where: Base-Base interactions energy: -282.805 where: short stacking energy: -119.512 Base-Backbone interact. energy: -1.456 local terms energy: -142.856536 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -431.202587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.202587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.357272 (E_RNA) where: Base-Base interactions energy: -297.987 where: short stacking energy: -126.260 Base-Backbone interact. energy: -0.272 local terms energy: -133.098374 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -37.846 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: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -360.322934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.322934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.767299 (E_RNA) where: Base-Base interactions energy: -231.336 where: short stacking energy: -116.990 Base-Backbone interact. energy: -0.809 local terms energy: -128.621875 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -32.931 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -339.810727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.810727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.888528 (E_RNA) where: Base-Base interactions energy: -227.085 where: short stacking energy: -101.218 Base-Backbone interact. energy: -0.923 local terms energy: -111.880838 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -26.078 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: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -392.775048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.775048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.949010 (E_RNA) where: Base-Base interactions energy: -271.236 where: short stacking energy: -119.619 Base-Backbone interact. energy: -0.479 local terms energy: -121.234580 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -25.475 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -251.820168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.820168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.820168 (E_RNA) where: Base-Base interactions energy: -148.062 where: short stacking energy: -73.296 Base-Backbone interact. energy: -0.158 local terms energy: -103.600221 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -10.441 Dist. restrs. and SS energy: 0.000 (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: 36 Temperature: 1.300000 Total energy: -254.391201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.391201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.121036 (E_RNA) where: Base-Base interactions energy: -159.941 where: short stacking energy: -83.155 Base-Backbone interact. energy: -0.284 local terms energy: -94.896521 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -13.647 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: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -278.317025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.317025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.494871 (E_RNA) where: Base-Base interactions energy: -181.024 where: short stacking energy: -82.799 Base-Backbone interact. energy: -0.108 local terms energy: -97.363250 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -10.195 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -453.292837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.292837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.672556 (E_RNA) where: Base-Base interactions energy: -315.868 where: short stacking energy: -139.809 Base-Backbone interact. energy: -0.005 local terms energy: -137.799158 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -40.929 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: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -454.357598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.357598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.565499 (E_RNA) where: Base-Base interactions energy: -306.457 where: short stacking energy: -164.586 Base-Backbone interact. energy: -0.034 local terms energy: -148.075295 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -44.325 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -410.768541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.768541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.072536 (E_RNA) where: Base-Base interactions energy: -276.178 where: short stacking energy: -121.429 Base-Backbone interact. energy: -0.224 local terms energy: -134.670593 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -27.360 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: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -433.740542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.740542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.952324 (E_RNA) where: Base-Base interactions energy: -291.778 where: short stacking energy: -122.648 Base-Backbone interact. energy: -0.096 local terms energy: -142.078759 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -362.971355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.971355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.041725 (E_RNA) where: Base-Base interactions energy: -236.956 where: short stacking energy: -114.878 Base-Backbone interact. energy: -0.633 local terms energy: -125.452837 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -28.853 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -371.875017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.875017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.884944 (E_RNA) where: Base-Base interactions energy: -243.714 where: short stacking energy: -122.425 Base-Backbone interact. energy: -0.063 local terms energy: -128.108068 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -36.283 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: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -326.315557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.315557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.366204 (E_RNA) where: Base-Base interactions energy: -214.130 where: short stacking energy: -100.005 Base-Backbone interact. energy: -0.736 local terms energy: -111.500210 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -28.256 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: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -252.834142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.834142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.878402 (E_RNA) where: Base-Base interactions energy: -149.671 where: short stacking energy: -80.133 Base-Backbone interact. energy: -0.329 local terms energy: -102.878381 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -11.453 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: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -229.595247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.595247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.916128 (E_RNA) where: Base-Base interactions energy: -145.478 where: short stacking energy: -75.989 Base-Backbone interact. energy: -0.809 local terms energy: -83.629717 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -4.331 tors. eta vs tors. theta energy: -10.902 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -249.245941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.245941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.401940 (E_RNA) where: Base-Base interactions energy: -155.695 where: short stacking energy: -69.151 Base-Backbone interact. energy: -0.995 local terms energy: -95.711452 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -14.840 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -461.489223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.489223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.674874 (E_RNA) where: Base-Base interactions energy: -316.670 where: short stacking energy: -136.623 Base-Backbone interact. energy: -0.006 local terms energy: -145.998928 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -450.728117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.728117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.759013 (E_RNA) where: Base-Base interactions energy: -306.316 where: short stacking energy: -147.841 Base-Backbone interact. energy: -1.150 local terms energy: -143.293163 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -427.169758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.169758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.229202 (E_RNA) where: Base-Base interactions energy: -298.536 where: short stacking energy: -128.229 Base-Backbone interact. energy: -0.256 local terms energy: -128.437074 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -31.784 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: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -414.510498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.510498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.513091 (E_RNA) where: Base-Base interactions energy: -284.324 where: short stacking energy: -119.746 Base-Backbone interact. energy: -0.222 local terms energy: -129.966705 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -32.542 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: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -384.361909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.361909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.361909 (E_RNA) where: Base-Base interactions energy: -264.040 where: short stacking energy: -129.969 Base-Backbone interact. energy: -0.908 local terms energy: -119.414280 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 0.000 (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: 38 Temperature: 1.150000 Total energy: -367.396212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.396212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.450170 (E_RNA) where: Base-Base interactions energy: -240.017 where: short stacking energy: -115.224 Base-Backbone interact. energy: -0.040 local terms energy: -127.392753 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -337.595011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.595011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.620869 (E_RNA) where: Base-Base interactions energy: -214.533 where: short stacking energy: -107.538 Base-Backbone interact. energy: -0.833 local terms energy: -122.255015 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -27.088 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -242.437332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.437332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.457433 (E_RNA) where: Base-Base interactions energy: -140.563 where: short stacking energy: -70.975 Base-Backbone interact. energy: -1.614 local terms energy: -100.280292 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -14.415 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: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -241.769903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.769903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.797726 (E_RNA) where: Base-Base interactions energy: -148.798 where: short stacking energy: -70.492 Base-Backbone interact. energy: -0.150 local terms energy: -92.849912 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -13.483 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: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -250.869321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.869321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.953634 (E_RNA) where: Base-Base interactions energy: -146.096 where: short stacking energy: -72.090 Base-Backbone interact. energy: -0.891 local terms energy: -103.966747 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -14.893 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -457.462600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.462600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.006966 (E_RNA) where: Base-Base interactions energy: -328.695 where: short stacking energy: -143.998 Base-Backbone interact. energy: -0.234 local terms energy: -129.077226 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -40.470 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: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -443.763202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.763202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.765302 (E_RNA) where: Base-Base interactions energy: -310.891 where: short stacking energy: -133.163 Base-Backbone interact. energy: -0.302 local terms energy: -132.572160 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -448.002439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.002439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.052575 (E_RNA) where: Base-Base interactions energy: -305.150 where: short stacking energy: -143.062 Base-Backbone interact. energy: -0.420 local terms energy: -142.482664 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -40.130 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: 39 Temperature: 1.050000 Total energy: -425.913587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.913587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.919770 (E_RNA) where: Base-Base interactions energy: -284.450 where: short stacking energy: -121.789 Base-Backbone interact. energy: 0.258 local terms energy: -141.727375 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -36.533 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: 39 Temperature: 1.100000 Total energy: -401.913737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.913737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.964049 (E_RNA) where: Base-Base interactions energy: -273.592 where: short stacking energy: -128.314 Base-Backbone interact. energy: -0.084 local terms energy: -128.288744 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -33.872 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: 39 Temperature: 1.150000 Total energy: -355.028868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.028868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.072632 (E_RNA) where: Base-Base interactions energy: -237.907 where: short stacking energy: -99.815 Base-Backbone interact. energy: -0.238 local terms energy: -116.927005 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -26.129 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: 39 Temperature: 1.200000 Total energy: -328.416627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.416627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.416627 (E_RNA) where: Base-Base interactions energy: -214.821 where: short stacking energy: -97.387 Base-Backbone interact. energy: -0.258 local terms energy: -113.337364 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -24.920 Dist. restrs. and SS energy: 0.000 (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: 39 Temperature: 1.250000 Total energy: -274.716906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.716906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.795848 (E_RNA) where: Base-Base interactions energy: -171.837 where: short stacking energy: -94.102 Base-Backbone interact. energy: -0.434 local terms energy: -102.524708 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -14.024 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: 39 Temperature: 1.300000 Total energy: -248.337429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.337429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.374015 (E_RNA) where: Base-Base interactions energy: -149.587 where: short stacking energy: -76.011 Base-Backbone interact. energy: -0.139 local terms energy: -98.647043 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -13.699 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -221.974334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.974334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.058092 (E_RNA) where: Base-Base interactions energy: -135.841 where: short stacking energy: -71.023 Base-Backbone interact. energy: 1.375 local terms energy: -87.592330 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -5.395 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -455.635079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.635079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.248049 (E_RNA) where: Base-Base interactions energy: -306.826 where: short stacking energy: -140.947 Base-Backbone interact. energy: -0.136 local terms energy: -149.286863 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -43.005 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -444.871200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.871200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.924380 (E_RNA) where: Base-Base interactions energy: -298.550 where: short stacking energy: -135.114 Base-Backbone interact. energy: -0.262 local terms energy: -146.111942 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -40.270 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: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -428.562008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.562008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.562008 (E_RNA) where: Base-Base interactions energy: -289.765 where: short stacking energy: -142.698 Base-Backbone interact. energy: -0.078 local terms energy: -138.718711 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -35.599 Dist. restrs. and SS energy: 0.000 (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: 40 Temperature: 1.050000 Total energy: -433.792335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.792335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.839256 (E_RNA) where: Base-Base interactions energy: -287.251 where: short stacking energy: -135.310 Base-Backbone interact. energy: -0.561 local terms energy: -146.027323 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -45.154 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -409.647503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.647503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.946136 (E_RNA) where: Base-Base interactions energy: -262.416 where: short stacking energy: -126.129 Base-Backbone interact. energy: -0.083 local terms energy: -147.446918 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -40.742 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: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -351.031485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.031485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.031485 (E_RNA) where: Base-Base interactions energy: -237.629 where: short stacking energy: -98.670 Base-Backbone interact. energy: -1.010 local terms energy: -112.392937 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -22.039 Dist. restrs. and SS energy: 0.000 (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: 40 Temperature: 1.200000 Total energy: -322.813002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.813002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.929872 (E_RNA) where: Base-Base interactions energy: -207.526 where: short stacking energy: -107.039 Base-Backbone interact. energy: 0.517 local terms energy: -115.920637 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -25.355 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -272.741646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.741646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.807773 (E_RNA) where: Base-Base interactions energy: -170.833 where: short stacking energy: -70.468 Base-Backbone interact. energy: -0.457 local terms energy: -101.518144 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -13.280 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: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -244.335204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.335204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.507308 (E_RNA) where: Base-Base interactions energy: -136.346 where: short stacking energy: -64.516 Base-Backbone interact. energy: -0.558 local terms energy: -107.603391 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -10.650 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: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -230.602534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.602534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.713973 (E_RNA) where: Base-Base interactions energy: -140.715 where: short stacking energy: -71.027 Base-Backbone interact. energy: 2.015 local terms energy: -92.013834 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -13.125 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -460.586249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.586249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.788151 (E_RNA) where: Base-Base interactions energy: -314.704 where: short stacking energy: -140.811 Base-Backbone interact. energy: -1.040 local terms energy: -145.044517 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -43.532 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: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -440.051118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.051118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.051118 (E_RNA) where: Base-Base interactions energy: -298.763 where: short stacking energy: -139.822 Base-Backbone interact. energy: -0.003 local terms energy: -141.284375 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: 0.000 (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: 41 Temperature: 1.000000 Total energy: -449.088777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.088777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.144625 (E_RNA) where: Base-Base interactions energy: -306.070 where: short stacking energy: -139.536 Base-Backbone interact. energy: -1.028 local terms energy: -142.047015 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -38.121 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: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -403.758082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.758082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.808634 (E_RNA) where: Base-Base interactions energy: -275.036 where: short stacking energy: -123.105 Base-Backbone interact. energy: -1.675 local terms energy: -127.097336 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -31.863 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: 41 Temperature: 1.100000 Total energy: -422.362721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.362721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.375091 (E_RNA) where: Base-Base interactions energy: -286.348 where: short stacking energy: -121.660 Base-Backbone interact. energy: -0.097 local terms energy: -135.929416 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -37.919 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: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -319.123205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.123205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.806292 (E_RNA) where: Base-Base interactions energy: -216.743 where: short stacking energy: -102.117 Base-Backbone interact. energy: 0.282 local terms energy: -103.345150 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -17.217 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -316.030064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.030064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.237316 (E_RNA) where: Base-Base interactions energy: -202.159 where: short stacking energy: -92.462 Base-Backbone interact. energy: 0.406 local terms energy: -114.483781 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -19.747 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: 41 Temperature: 1.250000 Total energy: -266.453921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.453921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.510211 (E_RNA) where: Base-Base interactions energy: -166.931 where: short stacking energy: -74.735 Base-Backbone interact. energy: -0.656 local terms energy: -98.923049 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -7.367 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -257.772328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.772328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.939653 (E_RNA) where: Base-Base interactions energy: -153.748 where: short stacking energy: -85.721 Base-Backbone interact. energy: -0.813 local terms energy: -103.377871 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -14.142 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -227.394496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.394496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.438933 (E_RNA) where: Base-Base interactions energy: -147.134 where: short stacking energy: -71.891 Base-Backbone interact. energy: -0.165 local terms energy: -80.139159 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -13.627 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: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -458.675955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.675955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.687490 (E_RNA) where: Base-Base interactions energy: -302.497 where: short stacking energy: -145.634 Base-Backbone interact. energy: -0.002 local terms energy: -156.188245 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -445.629040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.629040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.629040 (E_RNA) where: Base-Base interactions energy: -308.001 where: short stacking energy: -136.300 Base-Backbone interact. energy: -1.134 local terms energy: -136.494225 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 0.000 (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: 42 Temperature: 1.000000 Total energy: -431.451642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.451642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.498083 (E_RNA) where: Base-Base interactions energy: -295.567 where: short stacking energy: -130.816 Base-Backbone interact. energy: -0.632 local terms energy: -135.299366 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -39.963 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: 42 Temperature: 1.050000 Total energy: -435.769717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.769717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.769717 (E_RNA) where: Base-Base interactions energy: -290.205 where: short stacking energy: -144.473 Base-Backbone interact. energy: -0.225 local terms energy: -145.339340 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -43.145 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: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -413.975869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.975869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.975869 (E_RNA) where: Base-Base interactions energy: -290.495 where: short stacking energy: -125.073 Base-Backbone interact. energy: -0.228 local terms energy: -123.252974 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 0.000 (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: 42 Temperature: 1.150000 Total energy: -302.241600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.241600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.458194 (E_RNA) where: Base-Base interactions energy: -184.684 where: short stacking energy: -74.959 Base-Backbone interact. energy: -0.722 local terms energy: -117.051981 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -16.970 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: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -300.542735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.542735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.575309 (E_RNA) where: Base-Base interactions energy: -191.494 where: short stacking energy: -97.049 Base-Backbone interact. energy: -0.253 local terms energy: -108.828696 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -31.952 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: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -275.505017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.505017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.612554 (E_RNA) where: Base-Base interactions energy: -164.382 where: short stacking energy: -79.915 Base-Backbone interact. energy: 0.014 local terms energy: -111.244645 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -20.707 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: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -262.995159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.995159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.021757 (E_RNA) where: Base-Base interactions energy: -166.942 where: short stacking energy: -78.695 Base-Backbone interact. energy: -0.341 local terms energy: -95.737943 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -15.898 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -230.402250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.402250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.507554 (E_RNA) where: Base-Base interactions energy: -135.672 where: short stacking energy: -58.199 Base-Backbone interact. energy: -1.026 local terms energy: -93.809701 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -9.474 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: 43 Temperature: 0.900000 Total energy: -458.030465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.030465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.044776 (E_RNA) where: Base-Base interactions energy: -303.000 where: short stacking energy: -132.078 Base-Backbone interact. energy: -0.369 local terms energy: -154.675206 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -439.989574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.989574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.996025 (E_RNA) where: Base-Base interactions energy: -299.405 where: short stacking energy: -134.776 Base-Backbone interact. energy: -0.446 local terms energy: -140.145801 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -35.917 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: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -441.709224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.709224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.744854 (E_RNA) where: Base-Base interactions energy: -307.770 where: short stacking energy: -136.682 Base-Backbone interact. energy: -0.819 local terms energy: -133.156103 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -37.924 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: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -412.026573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.026573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.055402 (E_RNA) where: Base-Base interactions energy: -273.017 where: short stacking energy: -113.730 Base-Backbone interact. energy: -0.776 local terms energy: -138.262616 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -37.403 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: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -425.536783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.536783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.621115 (E_RNA) where: Base-Base interactions energy: -284.067 where: short stacking energy: -125.659 Base-Backbone interact. energy: -0.316 local terms energy: -141.237557 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -38.128 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: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -347.897994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.897994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.912582 (E_RNA) where: Base-Base interactions energy: -226.230 where: short stacking energy: -102.713 Base-Backbone interact. energy: -0.402 local terms energy: -121.280113 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -27.189 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: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -306.507623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.507623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.558577 (E_RNA) where: Base-Base interactions energy: -190.078 where: short stacking energy: -98.022 Base-Backbone interact. energy: -0.102 local terms energy: -116.378172 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -24.968 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -267.291161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.291161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.321790 (E_RNA) where: Base-Base interactions energy: -166.423 where: short stacking energy: -78.219 Base-Backbone interact. energy: -0.278 local terms energy: -100.621133 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -12.801 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -245.840670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.840670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.840670 (E_RNA) where: Base-Base interactions energy: -159.998 where: short stacking energy: -88.319 Base-Backbone interact. energy: -0.245 local terms energy: -85.597423 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -13.757 Dist. restrs. and SS energy: 0.000 (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: 43 Temperature: 1.350000 Total energy: -230.045469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.045469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.056767 (E_RNA) where: Base-Base interactions energy: -145.045 where: short stacking energy: -65.935 Base-Backbone interact. energy: 4.170 local terms energy: -89.181638 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -0.125 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -463.789976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.789976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.930707 (E_RNA) where: Base-Base interactions energy: -305.468 where: short stacking energy: -152.142 Base-Backbone interact. energy: 0.640 local terms energy: -159.101959 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -46.487 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: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -431.898224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.898224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.101799 (E_RNA) where: Base-Base interactions energy: -298.848 where: short stacking energy: -126.562 Base-Backbone interact. energy: -0.504 local terms energy: -132.749740 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -444.217048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.217048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.288482 (E_RNA) where: Base-Base interactions energy: -298.169 where: short stacking energy: -140.478 Base-Backbone interact. energy: 0.589 local terms energy: -146.708496 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -411.817970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.817970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.106837 (E_RNA) where: Base-Base interactions energy: -281.000 where: short stacking energy: -132.190 Base-Backbone interact. energy: -0.427 local terms energy: -130.680626 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -37.337 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: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -396.425240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.425240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.489350 (E_RNA) where: Base-Base interactions energy: -273.473 where: short stacking energy: -115.121 Base-Backbone interact. energy: -0.255 local terms energy: -122.761113 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -32.682 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: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -362.536066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.536066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.536066 (E_RNA) where: Base-Base interactions energy: -238.852 where: short stacking energy: -117.246 Base-Backbone interact. energy: -0.709 local terms energy: -122.975048 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -32.856 Dist. restrs. and SS energy: 0.000 (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: 44 Temperature: 1.200000 Total energy: -315.714950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.714950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.747473 (E_RNA) where: Base-Base interactions energy: -213.264 where: short stacking energy: -107.312 Base-Backbone interact. energy: -0.182 local terms energy: -102.301059 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -23.101 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: 44 Temperature: 1.250000 Total energy: -277.680301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.680301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.931419 (E_RNA) where: Base-Base interactions energy: -189.825 where: short stacking energy: -87.086 Base-Backbone interact. energy: 0.620 local terms energy: -88.726617 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -7.654 tors. eta vs tors. theta energy: -22.730 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: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -261.256367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.256367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.275450 (E_RNA) where: Base-Base interactions energy: -171.181 where: short stacking energy: -87.655 Base-Backbone interact. energy: 0.629 local terms energy: -90.723185 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -19.638 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: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -238.695101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.695101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.729438 (E_RNA) where: Base-Base interactions energy: -146.865 where: short stacking energy: -69.389 Base-Backbone interact. energy: -0.285 local terms energy: -91.579711 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -10.917 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -459.755538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.755538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.807131 (E_RNA) where: Base-Base interactions energy: -301.420 where: short stacking energy: -136.878 Base-Backbone interact. energy: -1.029 local terms energy: -157.358307 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -44.181 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -459.175062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.175062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.175062 (E_RNA) where: Base-Base interactions energy: -315.212 where: short stacking energy: -147.911 Base-Backbone interact. energy: -0.639 local terms energy: -143.324201 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -40.470 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: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -444.019316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.019316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.129421 (E_RNA) where: Base-Base interactions energy: -304.210 where: short stacking energy: -142.918 Base-Backbone interact. energy: -0.071 local terms energy: -139.848641 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -37.788 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: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -414.122164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.122164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.146364 (E_RNA) where: Base-Base interactions energy: -282.543 where: short stacking energy: -126.439 Base-Backbone interact. energy: 0.232 local terms energy: -131.834757 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -37.608 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: 45 Temperature: 1.100000 Total energy: -394.913159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.913159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.263026 (E_RNA) where: Base-Base interactions energy: -281.212 where: short stacking energy: -130.434 Base-Backbone interact. energy: -0.474 local terms energy: -113.576296 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -31.784 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: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -320.738976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.738976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.295500 (E_RNA) where: Base-Base interactions energy: -204.368 where: short stacking energy: -105.219 Base-Backbone interact. energy: 0.025 local terms energy: -116.951904 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -28.917 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -278.564996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.564996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.612517 (E_RNA) where: Base-Base interactions energy: -182.825 where: short stacking energy: -85.980 Base-Backbone interact. energy: 0.197 local terms energy: -95.984444 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -21.341 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: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -333.897131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.897131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.977925 (E_RNA) where: Base-Base interactions energy: -229.873 where: short stacking energy: -103.577 Base-Backbone interact. energy: -0.284 local terms energy: -103.821763 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -20.276 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: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -283.338206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.338206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.616163 (E_RNA) where: Base-Base interactions energy: -167.790 where: short stacking energy: -84.122 Base-Backbone interact. energy: -0.070 local terms energy: -115.756821 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -21.540 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: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -227.914758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.914758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.914758 (E_RNA) where: Base-Base interactions energy: -143.907 where: short stacking energy: -73.899 Base-Backbone interact. energy: -0.341 local terms energy: -83.666768 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -3.409 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: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -459.864655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.864655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.901611 (E_RNA) where: Base-Base interactions energy: -317.684 where: short stacking energy: -153.398 Base-Backbone interact. energy: -0.164 local terms energy: -142.053252 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -447.682452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.682452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.796260 (E_RNA) where: Base-Base interactions energy: -303.993 where: short stacking energy: -135.486 Base-Backbone interact. energy: -0.275 local terms energy: -143.528741 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -41.578 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: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -428.113023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.113023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.174877 (E_RNA) where: Base-Base interactions energy: -294.372 where: short stacking energy: -124.642 Base-Backbone interact. energy: -0.218 local terms energy: -133.585037 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -409.481474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.481474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.535583 (E_RNA) where: Base-Base interactions energy: -288.498 where: short stacking energy: -132.037 Base-Backbone interact. energy: -1.083 local terms energy: -119.954661 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -29.655 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -390.333199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.333199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.353543 (E_RNA) where: Base-Base interactions energy: -250.604 where: short stacking energy: -123.787 Base-Backbone interact. energy: -0.564 local terms energy: -139.185173 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -36.123 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: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -344.454608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.454608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.454608 (E_RNA) where: Base-Base interactions energy: -224.085 where: short stacking energy: -105.917 Base-Backbone interact. energy: -0.288 local terms energy: -120.081930 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -22.753 Dist. restrs. and SS energy: 0.000 (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: 46 Temperature: 1.200000 Total energy: -327.145518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.145518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.188762 (E_RNA) where: Base-Base interactions energy: -216.717 where: short stacking energy: -89.559 Base-Backbone interact. energy: 1.323 local terms energy: -111.794102 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -20.968 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -253.086722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.086722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.172105 (E_RNA) where: Base-Base interactions energy: -151.993 where: short stacking energy: -63.591 Base-Backbone interact. energy: -1.246 local terms energy: -99.933351 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -9.218 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: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -251.010216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.010216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.066134 (E_RNA) where: Base-Base interactions energy: -153.871 where: short stacking energy: -74.142 Base-Backbone interact. energy: -0.506 local terms energy: -96.689403 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -12.444 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: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -239.036194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.036194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.595839 (E_RNA) where: Base-Base interactions energy: -134.274 where: short stacking energy: -74.801 Base-Backbone interact. energy: -0.602 local terms energy: -104.719883 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -14.965 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -463.880311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.880311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.881415 (E_RNA) where: Base-Base interactions energy: -319.752 where: short stacking energy: -149.265 Base-Backbone interact. energy: -0.053 local terms energy: -144.076695 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -42.037 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -428.887152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.887152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.887152 (E_RNA) where: Base-Base interactions energy: -285.499 where: short stacking energy: -131.183 Base-Backbone interact. energy: -0.036 local terms energy: -143.352107 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: 0.000 (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: 47 Temperature: 1.000000 Total energy: -444.507464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.507464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.719199 (E_RNA) where: Base-Base interactions energy: -297.807 where: short stacking energy: -139.494 Base-Backbone interact. energy: -1.150 local terms energy: -145.763071 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -407.430263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.430263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.507029 (E_RNA) where: Base-Base interactions energy: -275.046 where: short stacking energy: -115.531 Base-Backbone interact. energy: -0.293 local terms energy: -132.167746 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -28.167 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: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -393.043015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.043015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.057098 (E_RNA) where: Base-Base interactions energy: -261.196 where: short stacking energy: -130.466 Base-Backbone interact. energy: -0.573 local terms energy: -131.288148 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -33.284 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: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -340.621652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.621652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.675704 (E_RNA) where: Base-Base interactions energy: -232.542 where: short stacking energy: -106.439 Base-Backbone interact. energy: -0.191 local terms energy: -107.941997 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -28.066 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: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -351.346789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.346789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.350385 (E_RNA) where: Base-Base interactions energy: -237.168 where: short stacking energy: -105.265 Base-Backbone interact. energy: -0.136 local terms energy: -114.045932 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -29.208 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -262.446201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.446201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.481700 (E_RNA) where: Base-Base interactions energy: -158.159 where: short stacking energy: -82.358 Base-Backbone interact. energy: -0.719 local terms energy: -103.603052 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -14.853 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: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -244.318958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.318958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.328563 (E_RNA) where: Base-Base interactions energy: -145.557 where: short stacking energy: -68.454 Base-Backbone interact. energy: -0.052 local terms energy: -98.720128 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -8.765 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -242.913901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.913901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.913901 (E_RNA) where: Base-Base interactions energy: -142.084 where: short stacking energy: -76.676 Base-Backbone interact. energy: -0.182 local terms energy: -100.647871 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -15.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -449.285689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.285689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.354148 (E_RNA) where: Base-Base interactions energy: -313.603 where: short stacking energy: -145.219 Base-Backbone interact. energy: -1.261 local terms energy: -134.489774 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -41.942 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: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -455.784301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.784301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.839128 (E_RNA) where: Base-Base interactions energy: -309.986 where: short stacking energy: -149.421 Base-Backbone interact. energy: 0.019 local terms energy: -145.872443 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -439.553265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.553265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.567717 (E_RNA) where: Base-Base interactions energy: -290.588 where: short stacking energy: -123.296 Base-Backbone interact. energy: -0.228 local terms energy: -148.751390 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -38.563 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: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -409.856489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.856489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.856489 (E_RNA) where: Base-Base interactions energy: -285.281 where: short stacking energy: -125.905 Base-Backbone interact. energy: -0.638 local terms energy: -123.937824 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -33.409 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: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -390.435825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.435825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.660546 (E_RNA) where: Base-Base interactions energy: -264.007 where: short stacking energy: -121.550 Base-Backbone interact. energy: -0.571 local terms energy: -126.082334 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -33.687 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -373.941652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.941652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.965710 (E_RNA) where: Base-Base interactions energy: -251.644 where: short stacking energy: -102.203 Base-Backbone interact. energy: 1.034 local terms energy: -123.355821 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -26.142 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: 48 Temperature: 1.200000 Total energy: -347.083597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.083597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.226895 (E_RNA) where: Base-Base interactions energy: -227.173 where: short stacking energy: -106.437 Base-Backbone interact. energy: -0.230 local terms energy: -119.823838 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -30.339 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -269.308411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.308411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.575360 (E_RNA) where: Base-Base interactions energy: -170.914 where: short stacking energy: -97.855 Base-Backbone interact. energy: 2.680 local terms energy: -101.340715 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -15.112 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -250.510032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.510032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.894392 (E_RNA) where: Base-Base interactions energy: -155.193 where: short stacking energy: -68.028 Base-Backbone interact. energy: 0.611 local terms energy: -96.312185 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -6.413 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: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -233.127456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.127456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.404282 (E_RNA) where: Base-Base interactions energy: -129.843 where: short stacking energy: -64.703 Base-Backbone interact. energy: -0.652 local terms energy: -102.909463 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -9.032 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: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -455.337866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.337866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.341912 (E_RNA) where: Base-Base interactions energy: -310.453 where: short stacking energy: -133.939 Base-Backbone interact. energy: -0.558 local terms energy: -144.331192 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -41.442 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: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -457.504510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.504510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.523654 (E_RNA) where: Base-Base interactions energy: -310.506 where: short stacking energy: -141.839 Base-Backbone interact. energy: -0.818 local terms energy: -146.199596 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -40.941 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: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -441.585042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.585042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.649592 (E_RNA) where: Base-Base interactions energy: -301.565 where: short stacking energy: -145.642 Base-Backbone interact. energy: -0.035 local terms energy: -140.049625 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -41.684 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: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -414.815922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.815922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.828338 (E_RNA) where: Base-Base interactions energy: -287.132 where: short stacking energy: -141.744 Base-Backbone interact. energy: -0.158 local terms energy: -127.538276 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -420.843428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.843428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.843428 (E_RNA) where: Base-Base interactions energy: -280.354 where: short stacking energy: -130.435 Base-Backbone interact. energy: -0.159 local terms energy: -140.330041 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 0.000 (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: 49 Temperature: 1.150000 Total energy: -344.072231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.072231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.222333 (E_RNA) where: Base-Base interactions energy: -217.138 where: short stacking energy: -107.141 Base-Backbone interact. energy: -0.056 local terms energy: -127.029057 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -28.464 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -354.772731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.772731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.820073 (E_RNA) where: Base-Base interactions energy: -245.957 where: short stacking energy: -98.660 Base-Backbone interact. energy: -2.191 local terms energy: -106.671893 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -22.997 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: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -343.432514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.432514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.630448 (E_RNA) where: Base-Base interactions energy: -229.095 where: short stacking energy: -111.252 Base-Backbone interact. energy: -0.092 local terms energy: -114.443177 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -28.533 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: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -255.978592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.978592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.021317 (E_RNA) where: Base-Base interactions energy: -165.973 where: short stacking energy: -82.001 Base-Backbone interact. energy: 0.103 local terms energy: -90.151618 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -10.505 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: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -263.692086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.692086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.749390 (E_RNA) where: Base-Base interactions energy: -171.737 where: short stacking energy: -65.571 Base-Backbone interact. energy: -0.576 local terms energy: -91.436223 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -7.347 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -461.705765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.705765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.079082 (E_RNA) where: Base-Base interactions energy: -313.775 where: short stacking energy: -140.099 Base-Backbone interact. energy: -0.626 local terms energy: -147.678304 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -39.373 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: 50 Temperature: 0.950000 Total energy: -457.357265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.357265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.440661 (E_RNA) where: Base-Base interactions energy: -309.495 where: short stacking energy: -139.204 Base-Backbone interact. energy: -0.028 local terms energy: -147.917118 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -431.069730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.069730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.075833 (E_RNA) where: Base-Base interactions energy: -286.179 where: short stacking energy: -140.667 Base-Backbone interact. energy: -0.744 local terms energy: -144.152706 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -38.149 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: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -415.940435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.940435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.998767 (E_RNA) where: Base-Base interactions energy: -297.283 where: short stacking energy: -137.058 Base-Backbone interact. energy: -0.218 local terms energy: -118.497682 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -433.426602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.426602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.426602 (E_RNA) where: Base-Base interactions energy: -295.536 where: short stacking energy: -131.358 Base-Backbone interact. energy: -0.542 local terms energy: -137.348823 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -372.444358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.444358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.493451 (E_RNA) where: Base-Base interactions energy: -241.228 where: short stacking energy: -110.744 Base-Backbone interact. energy: -0.084 local terms energy: -131.181362 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -29.147 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -340.302794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.302794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.509302 (E_RNA) where: Base-Base interactions energy: -217.305 where: short stacking energy: -111.254 Base-Backbone interact. energy: -0.644 local terms energy: -122.560007 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -30.946 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: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -327.566966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.566966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.587658 (E_RNA) where: Base-Base interactions energy: -223.695 where: short stacking energy: -102.280 Base-Backbone interact. energy: -0.284 local terms energy: -103.608768 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -25.706 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -271.238457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.238457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.296456 (E_RNA) where: Base-Base interactions energy: -173.832 where: short stacking energy: -79.508 Base-Backbone interact. energy: -0.470 local terms energy: -96.994433 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -14.278 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: 50 Temperature: 1.350000 Total energy: -249.506518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.506518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.525647 (E_RNA) where: Base-Base interactions energy: -157.733 where: short stacking energy: -72.020 Base-Backbone interact. energy: -0.209 local terms energy: -91.583397 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -15.164 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: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -467.192165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.192165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.192165 (E_RNA) where: Base-Base interactions energy: -321.608 where: short stacking energy: -148.775 Base-Backbone interact. energy: -0.005 local terms energy: -145.579197 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -454.020374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.020374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.045259 (E_RNA) where: Base-Base interactions energy: -307.195 where: short stacking energy: -140.067 Base-Backbone interact. energy: -0.536 local terms energy: -146.314582 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -44.019 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: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -444.424055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.424055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.451537 (E_RNA) where: Base-Base interactions energy: -300.238 where: short stacking energy: -144.603 Base-Backbone interact. energy: -0.189 local terms energy: -144.024494 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -37.350 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: 51 Temperature: 1.050000 Total energy: -426.382835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.382835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.393963 (E_RNA) where: Base-Base interactions energy: -294.473 where: short stacking energy: -123.170 Base-Backbone interact. energy: -0.434 local terms energy: -131.486461 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -32.286 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: 51 Temperature: 1.100000 Total energy: -412.857158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.857158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.874028 (E_RNA) where: Base-Base interactions energy: -281.633 where: short stacking energy: -127.426 Base-Backbone interact. energy: -0.558 local terms energy: -130.682620 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -36.578 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: 51 Temperature: 1.150000 Total energy: -349.502905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.502905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.502905 (E_RNA) where: Base-Base interactions energy: -231.616 where: short stacking energy: -119.081 Base-Backbone interact. energy: -0.451 local terms energy: -117.435366 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: 0.000 (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: 51 Temperature: 1.200000 Total energy: -328.243502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.243502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.243502 (E_RNA) where: Base-Base interactions energy: -194.818 where: short stacking energy: -89.677 Base-Backbone interact. energy: -0.189 local terms energy: -133.237011 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -31.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -311.538573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.538573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.780565 (E_RNA) where: Base-Base interactions energy: -194.262 where: short stacking energy: -84.755 Base-Backbone interact. energy: 0.420 local terms energy: -117.938524 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -20.875 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -291.159341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.159341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.232475 (E_RNA) where: Base-Base interactions energy: -185.524 where: short stacking energy: -95.166 Base-Backbone interact. energy: 0.545 local terms energy: -106.253830 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -18.833 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: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -289.636742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.636742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.671440 (E_RNA) where: Base-Base interactions energy: -186.681 where: short stacking energy: -76.735 Base-Backbone interact. energy: 0.646 local terms energy: -103.635835 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -15.452 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: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -457.287730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.287730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.289485 (E_RNA) where: Base-Base interactions energy: -309.578 where: short stacking energy: -146.619 Base-Backbone interact. energy: -0.021 local terms energy: -147.690323 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -41.613 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: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -468.009240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.009240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.064082 (E_RNA) where: Base-Base interactions energy: -314.754 where: short stacking energy: -156.699 Base-Backbone interact. energy: 0.265 local terms energy: -153.574368 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -431.093024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.093024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.370329 (E_RNA) where: Base-Base interactions energy: -287.712 where: short stacking energy: -132.597 Base-Backbone interact. energy: 0.040 local terms energy: -143.697621 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -436.121330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.121330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.235602 (E_RNA) where: Base-Base interactions energy: -288.669 where: short stacking energy: -136.382 Base-Backbone interact. energy: -0.291 local terms energy: -147.275909 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -44.167 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -420.440042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.440042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.556957 (E_RNA) where: Base-Base interactions energy: -285.705 where: short stacking energy: -133.252 Base-Backbone interact. energy: -0.150 local terms energy: -134.702612 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -34.656 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -336.984213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.984213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.204616 (E_RNA) where: Base-Base interactions energy: -215.931 where: short stacking energy: -101.749 Base-Backbone interact. energy: -0.047 local terms energy: -121.226698 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -28.088 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -330.717683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.717683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.786072 (E_RNA) where: Base-Base interactions energy: -217.430 where: short stacking energy: -103.446 Base-Backbone interact. energy: 0.435 local terms energy: -113.791132 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -26.570 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -318.116926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.116926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.323486 (E_RNA) where: Base-Base interactions energy: -219.060 where: short stacking energy: -86.763 Base-Backbone interact. energy: 1.460 local terms energy: -100.723051 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -15.159 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: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -287.713515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.713515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.768713 (E_RNA) where: Base-Base interactions energy: -182.838 where: short stacking energy: -79.919 Base-Backbone interact. energy: -0.180 local terms energy: -104.750965 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -18.227 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: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -266.777109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.777109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.777109 (E_RNA) where: Base-Base interactions energy: -164.141 where: short stacking energy: -73.737 Base-Backbone interact. energy: -0.377 local terms energy: -102.258507 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -15.166 Dist. restrs. and SS energy: 0.000 (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: 53 Temperature: 0.900000 Total energy: -453.273799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.273799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.433415 (E_RNA) where: Base-Base interactions energy: -306.538 where: short stacking energy: -133.584 Base-Backbone interact. energy: -0.126 local terms energy: -146.769364 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -472.141460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.141460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.141460 (E_RNA) where: Base-Base interactions energy: -318.759 where: short stacking energy: -142.813 Base-Backbone interact. energy: -0.028 local terms energy: -153.354077 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -40.160 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: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -434.692694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.692694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.769766 (E_RNA) where: Base-Base interactions energy: -295.864 where: short stacking energy: -122.942 Base-Backbone interact. energy: -0.033 local terms energy: -138.872113 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -439.730362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.730362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.320322 (E_RNA) where: Base-Base interactions energy: -305.702 where: short stacking energy: -146.404 Base-Backbone interact. energy: -0.267 local terms energy: -135.350901 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -41.896 Dist. restrs. and SS energy: 1.590 (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: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -384.024483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.024483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.130143 (E_RNA) where: Base-Base interactions energy: -265.895 where: short stacking energy: -114.903 Base-Backbone interact. energy: -0.215 local terms energy: -118.020514 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -28.696 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: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -326.347237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.347237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.657441 (E_RNA) where: Base-Base interactions energy: -211.388 where: short stacking energy: -110.696 Base-Backbone interact. energy: -0.361 local terms energy: -114.908435 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -314.076808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.076808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.079107 (E_RNA) where: Base-Base interactions energy: -198.437 where: short stacking energy: -93.841 Base-Backbone interact. energy: -0.305 local terms energy: -115.336568 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -20.910 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: 53 Temperature: 1.250000 Total energy: -339.030111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.030111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.070878 (E_RNA) where: Base-Base interactions energy: -242.546 where: short stacking energy: -112.164 Base-Backbone interact. energy: -0.439 local terms energy: -96.085568 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -22.188 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: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -277.520874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.520874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.559912 (E_RNA) where: Base-Base interactions energy: -183.566 where: short stacking energy: -90.979 Base-Backbone interact. energy: 3.926 local terms energy: -97.919619 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -16.553 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: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -236.570021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.570021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.570021 (E_RNA) where: Base-Base interactions energy: -138.738 where: short stacking energy: -68.124 Base-Backbone interact. energy: -1.416 local terms energy: -96.415848 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -5.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -450.274252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.274252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.281037 (E_RNA) where: Base-Base interactions energy: -300.359 where: short stacking energy: -133.076 Base-Backbone interact. energy: -0.094 local terms energy: -149.828141 where: bonds (distance) C4'-P energy: -31.482 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -44.559 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: 54 Temperature: 0.950000 Total energy: -454.090340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.090340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.171594 (E_RNA) where: Base-Base interactions energy: -306.491 where: short stacking energy: -144.660 Base-Backbone interact. energy: 0.297 local terms energy: -147.977274 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -41.464 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: 54 Temperature: 1.000000 Total energy: -447.531825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.531825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.535765 (E_RNA) where: Base-Base interactions energy: -314.445 where: short stacking energy: -139.954 Base-Backbone interact. energy: -1.247 local terms energy: -131.843177 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -41.085 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: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -431.830090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.830090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.858737 (E_RNA) where: Base-Base interactions energy: -296.615 where: short stacking energy: -129.405 Base-Backbone interact. energy: -0.431 local terms energy: -134.812284 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -37.996 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: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -389.680060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.680060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.718460 (E_RNA) where: Base-Base interactions energy: -263.588 where: short stacking energy: -122.426 Base-Backbone interact. energy: -0.576 local terms energy: -125.554467 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -36.719 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: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -332.866706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.866706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.786828 (E_RNA) where: Base-Base interactions energy: -216.372 where: short stacking energy: -111.802 Base-Backbone interact. energy: -0.546 local terms energy: -117.869354 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -29.569 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -298.086030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.086030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.137176 (E_RNA) where: Base-Base interactions energy: -183.128 where: short stacking energy: -91.825 Base-Backbone interact. energy: -0.424 local terms energy: -114.584404 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -21.250 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -311.231805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.231805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.255783 (E_RNA) where: Base-Base interactions energy: -201.363 where: short stacking energy: -91.758 Base-Backbone interact. energy: -0.434 local terms energy: -109.458427 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -21.623 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: 54 Temperature: 1.300000 Total energy: -253.612476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.612476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.772575 (E_RNA) where: Base-Base interactions energy: -145.212 where: short stacking energy: -69.484 Base-Backbone interact. energy: -1.423 local terms energy: -107.138116 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -16.062 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: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -262.212801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.212801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.301430 (E_RNA) where: Base-Base interactions energy: -172.797 where: short stacking energy: -92.866 Base-Backbone interact. energy: -0.941 local terms energy: -88.564031 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -12.582 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -21.313 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: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -448.017237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.017237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.136267 (E_RNA) where: Base-Base interactions energy: -291.818 where: short stacking energy: -137.567 Base-Backbone interact. energy: -0.125 local terms energy: -156.193487 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -43.494 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -447.674332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.674332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.013627 (E_RNA) where: Base-Base interactions energy: -301.099 where: short stacking energy: -135.473 Base-Backbone interact. energy: -0.614 local terms energy: -146.300705 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -42.461 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -452.580670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.580670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.665187 (E_RNA) where: Base-Base interactions energy: -309.142 where: short stacking energy: -146.360 Base-Backbone interact. energy: -0.750 local terms energy: -142.773230 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -427.942676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.942676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.217325 (E_RNA) where: Base-Base interactions energy: -293.158 where: short stacking energy: -124.663 Base-Backbone interact. energy: -0.641 local terms energy: -134.417441 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -37.383 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: 55 Temperature: 1.100000 Total energy: -402.249176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.249176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.280429 (E_RNA) where: Base-Base interactions energy: -269.455 where: short stacking energy: -138.953 Base-Backbone interact. energy: 1.272 local terms energy: -134.097045 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -36.641 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: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -330.479472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.479472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.765649 (E_RNA) where: Base-Base interactions energy: -222.460 where: short stacking energy: -122.891 Base-Backbone interact. energy: -0.388 local terms energy: -107.918064 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -31.346 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -280.484185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.484185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.493353 (E_RNA) where: Base-Base interactions energy: -177.846 where: short stacking energy: -86.871 Base-Backbone interact. energy: 0.804 local terms energy: -103.450542 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -246.579557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.579557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.615750 (E_RNA) where: Base-Base interactions energy: -156.770 where: short stacking energy: -70.964 Base-Backbone interact. energy: -0.279 local terms energy: -89.567621 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -16.089 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: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -250.764923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.764923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.764923 (E_RNA) where: Base-Base interactions energy: -149.215 where: short stacking energy: -73.955 Base-Backbone interact. energy: -0.102 local terms energy: -101.448555 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -11.572 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: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -244.878516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.878516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.878516 (E_RNA) where: Base-Base interactions energy: -143.673 where: short stacking energy: -67.189 Base-Backbone interact. energy: -0.211 local terms energy: -100.994545 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -10.510 Dist. restrs. and SS energy: 0.000 (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: 56 Temperature: 0.900000 Total energy: -451.434642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.434642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.627694 (E_RNA) where: Base-Base interactions energy: -308.280 where: short stacking energy: -130.705 Base-Backbone interact. energy: -1.060 local terms energy: -142.287717 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -35.548 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: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -450.199331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.199331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.275454 (E_RNA) where: Base-Base interactions energy: -296.216 where: short stacking energy: -148.013 Base-Backbone interact. energy: -0.639 local terms energy: -153.420238 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -41.323 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: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -441.602599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.602599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.625749 (E_RNA) where: Base-Base interactions energy: -298.213 where: short stacking energy: -134.765 Base-Backbone interact. energy: -0.945 local terms energy: -142.467567 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -43.190 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: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -427.929309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.929309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.939315 (E_RNA) where: Base-Base interactions energy: -304.480 where: short stacking energy: -138.078 Base-Backbone interact. energy: -0.185 local terms energy: -123.274582 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -401.272713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.272713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.408455 (E_RNA) where: Base-Base interactions energy: -282.081 where: short stacking energy: -121.417 Base-Backbone interact. energy: -0.385 local terms energy: -118.942729 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -338.836868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.836868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.041475 (E_RNA) where: Base-Base interactions energy: -215.630 where: short stacking energy: -113.600 Base-Backbone interact. energy: -0.134 local terms energy: -123.277307 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -26.341 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: 56 Temperature: 1.200000 Total energy: -271.567284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.567284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.848882 (E_RNA) where: Base-Base interactions energy: -173.948 where: short stacking energy: -91.363 Base-Backbone interact. energy: 1.993 local terms energy: -99.893809 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -16.452 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -248.932625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.932625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.940054 (E_RNA) where: Base-Base interactions energy: -160.854 where: short stacking energy: -71.140 Base-Backbone interact. energy: -0.037 local terms energy: -88.049861 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -5.177 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: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -297.810941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.810941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.847854 (E_RNA) where: Base-Base interactions energy: -194.936 where: short stacking energy: -80.284 Base-Backbone interact. energy: 0.253 local terms energy: -103.165705 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -18.498 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -250.835014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.835014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.425575 (E_RNA) where: Base-Base interactions energy: -149.543 where: short stacking energy: -78.177 Base-Backbone interact. energy: 0.593 local terms energy: -102.476287 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -17.938 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -453.512717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.512717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.249366 (E_RNA) where: Base-Base interactions energy: -323.226 where: short stacking energy: -140.572 Base-Backbone interact. energy: 4.167 local terms energy: -136.189675 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -445.254004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.254004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.378548 (E_RNA) where: Base-Base interactions energy: -306.819 where: short stacking energy: -141.045 Base-Backbone interact. energy: -0.323 local terms energy: -138.235742 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -39.890 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: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -416.614984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.614984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.642306 (E_RNA) where: Base-Base interactions energy: -278.132 where: short stacking energy: -120.691 Base-Backbone interact. energy: -0.790 local terms energy: -137.720330 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -37.648 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: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -438.876813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.876813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.000732 (E_RNA) where: Base-Base interactions energy: -291.659 where: short stacking energy: -147.917 Base-Backbone interact. energy: -0.214 local terms energy: -147.127471 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -40.419 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: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -384.360868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.360868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.365825 (E_RNA) where: Base-Base interactions energy: -258.944 where: short stacking energy: -120.451 Base-Backbone interact. energy: 0.702 local terms energy: -126.124510 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -32.545 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: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -353.082778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.082778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.090247 (E_RNA) where: Base-Base interactions energy: -234.301 where: short stacking energy: -112.312 Base-Backbone interact. energy: -0.425 local terms energy: -118.364360 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -27.368 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: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -317.564948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.564948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.564948 (E_RNA) where: Base-Base interactions energy: -211.677 where: short stacking energy: -98.010 Base-Backbone interact. energy: -1.067 local terms energy: -104.821169 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -16.620 Dist. restrs. and SS energy: 0.000 (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: 57 Temperature: 1.250000 Total energy: -323.118639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.118639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.234254 (E_RNA) where: Base-Base interactions energy: -228.307 where: short stacking energy: -101.337 Base-Backbone interact. energy: 0.203 local terms energy: -95.130544 where: bonds (distance) C4'-P energy: -9.745 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -20.466 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: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -272.873212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.873212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.092270 (E_RNA) where: Base-Base interactions energy: -176.208 where: short stacking energy: -88.713 Base-Backbone interact. energy: -0.544 local terms energy: -96.340098 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -19.556 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: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -254.451298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.451298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.451298 (E_RNA) where: Base-Base interactions energy: -181.314 where: short stacking energy: -72.729 Base-Backbone interact. energy: 0.684 local terms energy: -73.821366 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -12.817 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -7.321 Dist. restrs. and SS energy: 0.000 (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: 58 Temperature: 0.900000 Total energy: -462.761804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.761804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.839155 (E_RNA) where: Base-Base interactions energy: -310.623 where: short stacking energy: -148.540 Base-Backbone interact. energy: -0.298 local terms energy: -151.918258 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -438.688035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.688035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.726456 (E_RNA) where: Base-Base interactions energy: -299.862 where: short stacking energy: -131.673 Base-Backbone interact. energy: -0.883 local terms energy: -137.981358 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -37.031 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: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -435.490488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.490488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.509167 (E_RNA) where: Base-Base interactions energy: -294.594 where: short stacking energy: -138.568 Base-Backbone interact. energy: -0.259 local terms energy: -140.655938 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -37.542 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: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -407.436985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.436985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.436985 (E_RNA) where: Base-Base interactions energy: -274.213 where: short stacking energy: -138.925 Base-Backbone interact. energy: 0.560 local terms energy: -133.783998 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 0.000 (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: 58 Temperature: 1.100000 Total energy: -401.693655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.693655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.907198 (E_RNA) where: Base-Base interactions energy: -267.344 where: short stacking energy: -122.375 Base-Backbone interact. energy: -0.028 local terms energy: -134.535639 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -33.522 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: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -365.026528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.026528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.026528 (E_RNA) where: Base-Base interactions energy: -248.569 where: short stacking energy: -110.448 Base-Backbone interact. energy: -0.167 local terms energy: -116.290774 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -23.058 Dist. restrs. and SS energy: 0.000 (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: 58 Temperature: 1.200000 Total energy: -347.080966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.080966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.080966 (E_RNA) where: Base-Base interactions energy: -245.652 where: short stacking energy: -108.751 Base-Backbone interact. energy: -0.724 local terms energy: -100.705205 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -19.089 Dist. restrs. and SS energy: 0.000 (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: 58 Temperature: 1.250000 Total energy: -304.453870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.453870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.565784 (E_RNA) where: Base-Base interactions energy: -205.831 where: short stacking energy: -99.390 Base-Backbone interact. energy: -0.088 local terms energy: -98.646874 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -17.932 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: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -261.521602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.521602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.556477 (E_RNA) where: Base-Base interactions energy: -150.408 where: short stacking energy: -75.017 Base-Backbone interact. energy: -0.457 local terms energy: -110.691125 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -19.001 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: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -278.240327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.240327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.277970 (E_RNA) where: Base-Base interactions energy: -179.261 where: short stacking energy: -90.412 Base-Backbone interact. energy: -0.038 local terms energy: -98.978697 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -19.294 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: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -459.113573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.113573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.140601 (E_RNA) where: Base-Base interactions energy: -304.703 where: short stacking energy: -131.763 Base-Backbone interact. energy: -0.377 local terms energy: -154.060420 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -428.730584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.730584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.746145 (E_RNA) where: Base-Base interactions energy: -296.573 where: short stacking energy: -129.580 Base-Backbone interact. energy: 1.551 local terms energy: -133.723477 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -437.720420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.720420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.005347 (E_RNA) where: Base-Base interactions energy: -307.852 where: short stacking energy: -128.554 Base-Backbone interact. energy: -0.362 local terms energy: -129.790791 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -402.930188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.930188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.967307 (E_RNA) where: Base-Base interactions energy: -272.439 where: short stacking energy: -134.622 Base-Backbone interact. energy: -0.058 local terms energy: -130.469947 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -41.307 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -383.068092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.068092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.068432 (E_RNA) where: Base-Base interactions energy: -266.228 where: short stacking energy: -113.861 Base-Backbone interact. energy: -0.267 local terms energy: -116.572624 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -28.435 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: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -343.824856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.824856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.837619 (E_RNA) where: Base-Base interactions energy: -218.950 where: short stacking energy: -106.240 Base-Backbone interact. energy: -0.181 local terms energy: -124.706656 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -30.473 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: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -344.375009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.375009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.375469 (E_RNA) where: Base-Base interactions energy: -244.369 where: short stacking energy: -104.502 Base-Backbone interact. energy: -0.300 local terms energy: -99.706889 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -26.740 Dist. restrs. and SS energy: 0.000 (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: 59 Temperature: 1.250000 Total energy: -327.179996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.179996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.242556 (E_RNA) where: Base-Base interactions energy: -218.270 where: short stacking energy: -105.723 Base-Backbone interact. energy: -0.144 local terms energy: -108.829201 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -21.110 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -263.335724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.335724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.385312 (E_RNA) where: Base-Base interactions energy: -170.361 where: short stacking energy: -74.739 Base-Backbone interact. energy: -0.434 local terms energy: -92.590080 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -7.256 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: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -258.935972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.935972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.034250 (E_RNA) where: Base-Base interactions energy: -153.881 where: short stacking energy: -82.280 Base-Backbone interact. energy: -1.029 local terms energy: -104.125132 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -17.699 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -446.623933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.623933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.704001 (E_RNA) where: Base-Base interactions energy: -299.730 where: short stacking energy: -131.391 Base-Backbone interact. energy: -0.653 local terms energy: -146.320996 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -448.030133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.030133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.204700 (E_RNA) where: Base-Base interactions energy: -305.040 where: short stacking energy: -138.213 Base-Backbone interact. energy: -0.049 local terms energy: -143.116028 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -41.951 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -454.506607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.506607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.738784 (E_RNA) where: Base-Base interactions energy: -304.994 where: short stacking energy: -148.655 Base-Backbone interact. energy: -0.149 local terms energy: -149.595875 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -45.494 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: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -404.439950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.439950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.524841 (E_RNA) where: Base-Base interactions energy: -270.887 where: short stacking energy: -114.017 Base-Backbone interact. energy: -0.293 local terms energy: -133.345052 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -30.771 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: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -398.976869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.976869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.282004 (E_RNA) where: Base-Base interactions energy: -277.744 where: short stacking energy: -134.736 Base-Backbone interact. energy: -0.108 local terms energy: -121.429938 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -36.110 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: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -346.336097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.336097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.390167 (E_RNA) where: Base-Base interactions energy: -225.544 where: short stacking energy: -100.043 Base-Backbone interact. energy: -0.742 local terms energy: -120.103933 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -27.120 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -335.139092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.139092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.351477 (E_RNA) where: Base-Base interactions energy: -213.218 where: short stacking energy: -91.166 Base-Backbone interact. energy: -1.189 local terms energy: -120.944660 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -21.755 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -303.046177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.046177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.130759 (E_RNA) where: Base-Base interactions energy: -196.207 where: short stacking energy: -80.596 Base-Backbone interact. energy: -0.605 local terms energy: -106.318736 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -16.668 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: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -298.133326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.133326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.388964 (E_RNA) where: Base-Base interactions energy: -188.544 where: short stacking energy: -84.770 Base-Backbone interact. energy: -0.193 local terms energy: -109.652026 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -26.637 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: 60 Temperature: 1.350000 Total energy: -258.995015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.995015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.006032 (E_RNA) where: Base-Base interactions energy: -154.708 where: short stacking energy: -77.015 Base-Backbone interact. energy: -0.428 local terms energy: -103.869571 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -12.379 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: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -456.269636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.269636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.269636 (E_RNA) where: Base-Base interactions energy: -299.829 where: short stacking energy: -133.970 Base-Backbone interact. energy: -1.178 local terms energy: -155.263332 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: 0.000 (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: 61 Temperature: 0.950000 Total energy: -443.324102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.324102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.367923 (E_RNA) where: Base-Base interactions energy: -295.869 where: short stacking energy: -141.314 Base-Backbone interact. energy: -0.644 local terms energy: -146.855600 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -41.114 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -444.526034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.526034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.568769 (E_RNA) where: Base-Base interactions energy: -303.756 where: short stacking energy: -128.310 Base-Backbone interact. energy: -0.876 local terms energy: -139.936574 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -41.290 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: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -415.086232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.086232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.462157 (E_RNA) where: Base-Base interactions energy: -277.829 where: short stacking energy: -126.822 Base-Backbone interact. energy: -0.994 local terms energy: -136.638904 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -42.275 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -398.924788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.924788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.176836 (E_RNA) where: Base-Base interactions energy: -271.358 where: short stacking energy: -117.284 Base-Backbone interact. energy: -0.543 local terms energy: -127.276154 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -34.093 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -352.229638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.229638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.489225 (E_RNA) where: Base-Base interactions energy: -235.095 where: short stacking energy: -116.906 Base-Backbone interact. energy: -0.181 local terms energy: -117.212858 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -28.105 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -275.587983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.587983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.621672 (E_RNA) where: Base-Base interactions energy: -163.321 where: short stacking energy: -65.895 Base-Backbone interact. energy: -1.283 local terms energy: -111.017615 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -18.724 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: 61 Temperature: 1.250000 Total energy: -306.375297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.375297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.389908 (E_RNA) where: Base-Base interactions energy: -206.231 where: short stacking energy: -98.505 Base-Backbone interact. energy: 0.375 local terms energy: -100.534423 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -24.323 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: 61 Temperature: 1.300000 Total energy: -268.531392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.531392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.650618 (E_RNA) where: Base-Base interactions energy: -164.019 where: short stacking energy: -89.088 Base-Backbone interact. energy: -0.521 local terms energy: -104.110464 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -19.315 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: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -239.255330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.255330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.863769 (E_RNA) where: Base-Base interactions energy: -133.551 where: short stacking energy: -69.985 Base-Backbone interact. energy: -0.716 local terms energy: -105.596469 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -17.677 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -442.455343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.455343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.619696 (E_RNA) where: Base-Base interactions energy: -296.154 where: short stacking energy: -137.371 Base-Backbone interact. energy: -0.044 local terms energy: -146.421411 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -440.256070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.256070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.258014 (E_RNA) where: Base-Base interactions energy: -292.978 where: short stacking energy: -140.050 Base-Backbone interact. energy: -0.651 local terms energy: -146.629006 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -452.962302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.962302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.962303 (E_RNA) where: Base-Base interactions energy: -301.943 where: short stacking energy: -136.222 Base-Backbone interact. energy: -0.818 local terms energy: -150.201063 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -433.431310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.431310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.520222 (E_RNA) where: Base-Base interactions energy: -290.482 where: short stacking energy: -128.685 Base-Backbone interact. energy: -0.018 local terms energy: -143.020160 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -38.295 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: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -408.306847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.306847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.377391 (E_RNA) where: Base-Base interactions energy: -275.095 where: short stacking energy: -114.691 Base-Backbone interact. energy: -0.253 local terms energy: -133.028959 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -33.622 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: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -349.819990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.819990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.822863 (E_RNA) where: Base-Base interactions energy: -222.544 where: short stacking energy: -103.241 Base-Backbone interact. energy: -0.684 local terms energy: -126.595442 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -28.390 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: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -349.159269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.159269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.355590 (E_RNA) where: Base-Base interactions energy: -230.801 where: short stacking energy: -116.440 Base-Backbone interact. energy: -0.041 local terms energy: -118.514028 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -27.863 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -269.252268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.252268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.984802 (E_RNA) where: Base-Base interactions energy: -158.658 where: short stacking energy: -85.230 Base-Backbone interact. energy: -0.197 local terms energy: -112.130046 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -18.952 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -247.080681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.080681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.159971 (E_RNA) where: Base-Base interactions energy: -143.397 where: short stacking energy: -62.559 Base-Backbone interact. energy: -0.247 local terms energy: -103.516670 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -16.544 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: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -230.863121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.863121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.096656 (E_RNA) where: Base-Base interactions energy: -150.547 where: short stacking energy: -75.278 Base-Backbone interact. energy: -0.262 local terms energy: -80.287506 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -13.111 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: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -457.482552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.482552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.632098 (E_RNA) where: Base-Base interactions energy: -312.920 where: short stacking energy: -140.011 Base-Backbone interact. energy: 0.257 local terms energy: -144.969393 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -436.450707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.450707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.463446 (E_RNA) where: Base-Base interactions energy: -291.043 where: short stacking energy: -134.023 Base-Backbone interact. energy: -0.484 local terms energy: -144.935984 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -36.819 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: 63 Temperature: 1.000000 Total energy: -424.900635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.900635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.903751 (E_RNA) where: Base-Base interactions energy: -275.666 where: short stacking energy: -123.929 Base-Backbone interact. energy: -1.614 local terms energy: -147.624114 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -434.055961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.055961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.064151 (E_RNA) where: Base-Base interactions energy: -289.193 where: short stacking energy: -138.641 Base-Backbone interact. energy: -0.052 local terms energy: -144.819286 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -38.926 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: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -396.846896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.846896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.867536 (E_RNA) where: Base-Base interactions energy: -265.326 where: short stacking energy: -112.714 Base-Backbone interact. energy: -0.878 local terms energy: -130.664116 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -32.057 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: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -335.413923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.413923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.413923 (E_RNA) where: Base-Base interactions energy: -223.077 where: short stacking energy: -105.097 Base-Backbone interact. energy: -1.990 local terms energy: -110.346837 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -23.819 Dist. restrs. and SS energy: 0.000 (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: 63 Temperature: 1.200000 Total energy: -344.333620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.333620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.773306 (E_RNA) where: Base-Base interactions energy: -232.949 where: short stacking energy: -100.656 Base-Backbone interact. energy: -0.326 local terms energy: -111.497585 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -26.826 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -269.207268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.207268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.325152 (E_RNA) where: Base-Base interactions energy: -173.898 where: short stacking energy: -88.739 Base-Backbone interact. energy: -0.105 local terms energy: -95.322082 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -17.068 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: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -250.457863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.457863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.699385 (E_RNA) where: Base-Base interactions energy: -151.118 where: short stacking energy: -82.848 Base-Backbone interact. energy: -0.221 local terms energy: -100.359523 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -16.332 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -242.838682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.838682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.925294 (E_RNA) where: Base-Base interactions energy: -163.813 where: short stacking energy: -76.127 Base-Backbone interact. energy: 1.285 local terms energy: -80.396701 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -6.717 tors. eta vs tors. theta energy: -7.568 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -458.476162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.476162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.489804 (E_RNA) where: Base-Base interactions energy: -307.552 where: short stacking energy: -132.076 Base-Backbone interact. energy: 0.279 local terms energy: -151.216739 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -41.019 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: 64 Temperature: 0.950000 Total energy: -426.241572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.241572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.241572 (E_RNA) where: Base-Base interactions energy: -282.576 where: short stacking energy: -120.548 Base-Backbone interact. energy: -1.060 local terms energy: -142.605878 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -31.852 Dist. restrs. and SS energy: 0.000 (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: 64 Temperature: 1.000000 Total energy: -449.118008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.118008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.185961 (E_RNA) where: Base-Base interactions energy: -302.551 where: short stacking energy: -146.481 Base-Backbone interact. energy: -0.036 local terms energy: -146.598014 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -43.675 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -422.435967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.435967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.570541 (E_RNA) where: Base-Base interactions energy: -287.495 where: short stacking energy: -134.907 Base-Backbone interact. energy: -0.872 local terms energy: -134.202769 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -403.248114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.248114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.332762 (E_RNA) where: Base-Base interactions energy: -270.878 where: short stacking energy: -120.285 Base-Backbone interact. energy: -0.372 local terms energy: -132.083117 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -35.892 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: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -353.382613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.382613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.475654 (E_RNA) where: Base-Base interactions energy: -233.598 where: short stacking energy: -102.680 Base-Backbone interact. energy: -1.187 local terms energy: -118.689837 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -26.756 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -353.565671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.565671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.926242 (E_RNA) where: Base-Base interactions energy: -240.876 where: short stacking energy: -109.507 Base-Backbone interact. energy: 2.547 local terms energy: -115.597946 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -29.144 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: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -248.536309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.536309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.646636 (E_RNA) where: Base-Base interactions energy: -161.313 where: short stacking energy: -81.627 Base-Backbone interact. energy: 0.746 local terms energy: -88.079787 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -9.706 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: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -257.809375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.809375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.058970 (E_RNA) where: Base-Base interactions energy: -155.273 where: short stacking energy: -82.108 Base-Backbone interact. energy: -0.839 local terms energy: -101.946671 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -13.903 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -252.305854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.305854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.717358 (E_RNA) where: Base-Base interactions energy: -167.709 where: short stacking energy: -76.558 Base-Backbone interact. energy: 1.929 local terms energy: -86.937749 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -18.366 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: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -453.252329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.252329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.263793 (E_RNA) where: Base-Base interactions energy: -302.947 where: short stacking energy: -139.408 Base-Backbone interact. energy: -0.882 local terms energy: -149.434788 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -41.138 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -448.697002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.697002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.764407 (E_RNA) where: Base-Base interactions energy: -295.301 where: short stacking energy: -150.884 Base-Backbone interact. energy: -0.538 local terms energy: -152.925287 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -43.827 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: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -415.351867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.351867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.354648 (E_RNA) where: Base-Base interactions energy: -283.573 where: short stacking energy: -129.973 Base-Backbone interact. energy: -1.032 local terms energy: -130.749198 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -37.121 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: 65 Temperature: 1.050000 Total energy: -411.813938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.813938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.124191 (E_RNA) where: Base-Base interactions energy: -274.451 where: short stacking energy: -130.077 Base-Backbone interact. energy: -0.638 local terms energy: -137.035259 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -411.955105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.955105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.452047 (E_RNA) where: Base-Base interactions energy: -284.085 where: short stacking energy: -123.239 Base-Backbone interact. energy: -1.108 local terms energy: -127.258837 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -30.025 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -345.850590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.850590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.999219 (E_RNA) where: Base-Base interactions energy: -236.834 where: short stacking energy: -112.536 Base-Backbone interact. energy: 0.632 local terms energy: -109.797428 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -23.696 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -337.917327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.917327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.988713 (E_RNA) where: Base-Base interactions energy: -225.561 where: short stacking energy: -97.253 Base-Backbone interact. energy: -0.464 local terms energy: -111.962975 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -27.452 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -245.294779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.294779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.294779 (E_RNA) where: Base-Base interactions energy: -148.084 where: short stacking energy: -67.062 Base-Backbone interact. energy: -0.467 local terms energy: -96.743470 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -9.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -257.618996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.618996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.693373 (E_RNA) where: Base-Base interactions energy: -156.374 where: short stacking energy: -76.841 Base-Backbone interact. energy: -0.221 local terms energy: -101.097430 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -22.397 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: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -252.477967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.477967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.543840 (E_RNA) where: Base-Base interactions energy: -159.131 where: short stacking energy: -65.256 Base-Backbone interact. energy: -0.450 local terms energy: -92.962301 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -8.297 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: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -466.309400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.309400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.525070 (E_RNA) where: Base-Base interactions energy: -313.934 where: short stacking energy: -138.175 Base-Backbone interact. energy: 0.271 local terms energy: -152.861338 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -449.363266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.363266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.397189 (E_RNA) where: Base-Base interactions energy: -297.315 where: short stacking energy: -148.233 Base-Backbone interact. energy: -0.009 local terms energy: -152.072808 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -42.907 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: 66 Temperature: 1.000000 Total energy: -425.581128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.581128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.613922 (E_RNA) where: Base-Base interactions energy: -287.621 where: short stacking energy: -121.427 Base-Backbone interact. energy: -0.647 local terms energy: -137.346590 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -32.193 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -435.648838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.648838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.841581 (E_RNA) where: Base-Base interactions energy: -297.251 where: short stacking energy: -129.553 Base-Backbone interact. energy: -0.858 local terms energy: -137.732880 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -37.181 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: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -399.973626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.973626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.013561 (E_RNA) where: Base-Base interactions energy: -279.470 where: short stacking energy: -116.080 Base-Backbone interact. energy: -0.067 local terms energy: -120.476005 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -30.030 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -355.519638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.519638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.556010 (E_RNA) where: Base-Base interactions energy: -233.478 where: short stacking energy: -103.014 Base-Backbone interact. energy: -1.011 local terms energy: -121.066916 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -22.744 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -343.531404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.531404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.567827 (E_RNA) where: Base-Base interactions energy: -236.529 where: short stacking energy: -131.953 Base-Backbone interact. energy: -0.142 local terms energy: -106.897216 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -31.030 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: 66 Temperature: 1.250000 Total energy: -257.806047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.806047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.867521 (E_RNA) where: Base-Base interactions energy: -152.544 where: short stacking energy: -85.499 Base-Backbone interact. energy: -0.399 local terms energy: -104.924749 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -18.141 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: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -234.610011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.610011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.770573 (E_RNA) where: Base-Base interactions energy: -138.419 where: short stacking energy: -60.666 Base-Backbone interact. energy: -1.772 local terms energy: -94.578931 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -9.444 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -246.150779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.150779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.190409 (E_RNA) where: Base-Base interactions energy: -147.623 where: short stacking energy: -75.808 Base-Backbone interact. energy: -0.143 local terms energy: -98.424192 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -13.404 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: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -465.966396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.966396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.105736 (E_RNA) where: Base-Base interactions energy: -316.280 where: short stacking energy: -144.183 Base-Backbone interact. energy: -0.620 local terms energy: -149.206571 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -436.880294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.880294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.880294 (E_RNA) where: Base-Base interactions energy: -299.766 where: short stacking energy: -125.882 Base-Backbone interact. energy: 0.317 local terms energy: -137.431447 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -34.908 Dist. restrs. and SS energy: 0.000 (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: 67 Temperature: 1.000000 Total energy: -428.507771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.507771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.514662 (E_RNA) where: Base-Base interactions energy: -293.486 where: short stacking energy: -139.296 Base-Backbone interact. energy: -0.657 local terms energy: -134.372545 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -38.631 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: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -422.261454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.261454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.261454 (E_RNA) where: Base-Base interactions energy: -291.158 where: short stacking energy: -136.877 Base-Backbone interact. energy: -0.026 local terms energy: -131.077299 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: 0.000 (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: 67 Temperature: 1.100000 Total energy: -382.297784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.297784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.303342 (E_RNA) where: Base-Base interactions energy: -261.144 where: short stacking energy: -118.175 Base-Backbone interact. energy: -0.973 local terms energy: -120.186229 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -25.625 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: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -380.744084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.744084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.744084 (E_RNA) where: Base-Base interactions energy: -252.135 where: short stacking energy: -119.356 Base-Backbone interact. energy: 1.163 local terms energy: -129.771290 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -33.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -355.111429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.111429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.286491 (E_RNA) where: Base-Base interactions energy: -236.858 where: short stacking energy: -105.015 Base-Backbone interact. energy: -0.569 local terms energy: -117.859908 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -24.115 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: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -261.761048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.761048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.856694 (E_RNA) where: Base-Base interactions energy: -159.474 where: short stacking energy: -86.265 Base-Backbone interact. energy: 0.401 local terms energy: -102.783469 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -9.720 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -255.925933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.925933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.070524 (E_RNA) where: Base-Base interactions energy: -145.646 where: short stacking energy: -65.482 Base-Backbone interact. energy: -1.237 local terms energy: -109.188274 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -12.110 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: 67 Temperature: 1.350000 Total energy: -231.979574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.979574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.095312 (E_RNA) where: Base-Base interactions energy: -158.688 where: short stacking energy: -81.312 Base-Backbone interact. energy: 1.740 local terms energy: -75.147639 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -8.282 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -15.039 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: 68 Temperature: 0.900000 Total energy: -466.368226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.368226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.514028 (E_RNA) where: Base-Base interactions energy: -318.301 where: short stacking energy: -146.348 Base-Backbone interact. energy: -0.326 local terms energy: -147.887094 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -43.548 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -443.375094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.375094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.453155 (E_RNA) where: Base-Base interactions energy: -299.032 where: short stacking energy: -132.799 Base-Backbone interact. energy: -0.028 local terms energy: -144.393227 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -429.311963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.311963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.448729 (E_RNA) where: Base-Base interactions energy: -296.908 where: short stacking energy: -131.328 Base-Backbone interact. energy: -0.029 local terms energy: -132.511430 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -33.512 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: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -416.871920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.871920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.911473 (E_RNA) where: Base-Base interactions energy: -290.095 where: short stacking energy: -130.497 Base-Backbone interact. energy: -0.072 local terms energy: -126.744111 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -36.800 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: 68 Temperature: 1.100000 Total energy: -399.399540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.399540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.449310 (E_RNA) where: Base-Base interactions energy: -271.118 where: short stacking energy: -116.182 Base-Backbone interact. energy: -0.134 local terms energy: -128.197205 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -32.591 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: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -392.863969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.863969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.863969 (E_RNA) where: Base-Base interactions energy: -280.920 where: short stacking energy: -110.671 Base-Backbone interact. energy: 0.191 local terms energy: -112.135238 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -31.233 Dist. restrs. and SS energy: 0.000 (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: 68 Temperature: 1.200000 Total energy: -384.033541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.033541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.244101 (E_RNA) where: Base-Base interactions energy: -262.264 where: short stacking energy: -107.518 Base-Backbone interact. energy: -0.359 local terms energy: -121.621717 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -29.654 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: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -248.080598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.080598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.121528 (E_RNA) where: Base-Base interactions energy: -143.481 where: short stacking energy: -73.103 Base-Backbone interact. energy: -0.294 local terms energy: -104.346770 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -16.261 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: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -285.654665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.654665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.746600 (E_RNA) where: Base-Base interactions energy: -175.653 where: short stacking energy: -94.106 Base-Backbone interact. energy: -1.084 local terms energy: -109.009338 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -20.547 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: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -241.350741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.350741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.763656 (E_RNA) where: Base-Base interactions energy: -147.058 where: short stacking energy: -67.637 Base-Backbone interact. energy: -0.331 local terms energy: -94.374890 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -11.387 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -461.256777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.256777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.256777 (E_RNA) where: Base-Base interactions energy: -319.036 where: short stacking energy: -146.028 Base-Backbone interact. energy: -0.016 local terms energy: -142.204747 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -45.156 Dist. restrs. and SS energy: 0.000 (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: 69 Temperature: 0.950000 Total energy: -439.995535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.995535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.011475 (E_RNA) where: Base-Base interactions energy: -306.876 where: short stacking energy: -133.517 Base-Backbone interact. energy: 0.099 local terms energy: -133.234558 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -441.540623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.540623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.667451 (E_RNA) where: Base-Base interactions energy: -296.503 where: short stacking energy: -135.870 Base-Backbone interact. energy: -0.176 local terms energy: -144.988620 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -416.607921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.607921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.646646 (E_RNA) where: Base-Base interactions energy: -278.830 where: short stacking energy: -125.557 Base-Backbone interact. energy: -0.119 local terms energy: -137.698081 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -33.989 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -371.827250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.827250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.847290 (E_RNA) where: Base-Base interactions energy: -256.750 where: short stacking energy: -114.737 Base-Backbone interact. energy: -0.667 local terms energy: -114.430161 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -32.539 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: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -394.902901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.902901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.406421 (E_RNA) where: Base-Base interactions energy: -266.894 where: short stacking energy: -115.511 Base-Backbone interact. energy: -0.284 local terms energy: -128.228451 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -344.618260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.618260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.732434 (E_RNA) where: Base-Base interactions energy: -234.372 where: short stacking energy: -106.960 Base-Backbone interact. energy: -0.760 local terms energy: -109.600343 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -26.784 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: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -260.559160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.559160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.602930 (E_RNA) where: Base-Base interactions energy: -170.876 where: short stacking energy: -86.155 Base-Backbone interact. energy: -0.178 local terms energy: -89.548676 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -15.241 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: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -249.624176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.624176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.955920 (E_RNA) where: Base-Base interactions energy: -154.194 where: short stacking energy: -86.827 Base-Backbone interact. energy: 0.197 local terms energy: -95.959504 where: bonds (distance) C4'-P energy: -12.863 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -21.217 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -252.287166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.287166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.302439 (E_RNA) where: Base-Base interactions energy: -152.145 where: short stacking energy: -64.183 Base-Backbone interact. energy: -0.562 local terms energy: -99.595717 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -9.752 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: 70 Temperature: 0.900000 Total energy: -459.292335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.292335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.302051 (E_RNA) where: Base-Base interactions energy: -315.908 where: short stacking energy: -145.291 Base-Backbone interact. energy: -0.628 local terms energy: -142.765523 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -42.358 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: 70 Temperature: 0.950000 Total energy: -441.626802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.626802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.641527 (E_RNA) where: Base-Base interactions energy: -298.889 where: short stacking energy: -145.947 Base-Backbone interact. energy: -0.751 local terms energy: -142.001237 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -37.244 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: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -441.491175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.491175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.491175 (E_RNA) where: Base-Base interactions energy: -293.417 where: short stacking energy: -131.330 Base-Backbone interact. energy: -1.160 local terms energy: -146.914489 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -43.222 Dist. restrs. and SS energy: 0.000 (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: 70 Temperature: 1.050000 Total energy: -423.298579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.298579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.350826 (E_RNA) where: Base-Base interactions energy: -288.619 where: short stacking energy: -125.891 Base-Backbone interact. energy: -0.169 local terms energy: -134.562826 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -394.055383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.055383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.249976 (E_RNA) where: Base-Base interactions energy: -264.678 where: short stacking energy: -114.595 Base-Backbone interact. energy: -0.544 local terms energy: -129.028453 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -33.381 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -355.383241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.383241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.383241 (E_RNA) where: Base-Base interactions energy: -224.063 where: short stacking energy: -108.387 Base-Backbone interact. energy: -1.283 local terms energy: -130.036941 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -32.030 Dist. restrs. and SS energy: 0.000 (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: 70 Temperature: 1.200000 Total energy: -314.492625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.492625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.644919 (E_RNA) where: Base-Base interactions energy: -213.456 where: short stacking energy: -102.192 Base-Backbone interact. energy: 5.519 local terms energy: -106.708739 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -18.064 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: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -292.952044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.952044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.115334 (E_RNA) where: Base-Base interactions energy: -190.135 where: short stacking energy: -85.832 Base-Backbone interact. energy: 0.047 local terms energy: -103.026887 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -20.981 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: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -235.545971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.545971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.667250 (E_RNA) where: Base-Base interactions energy: -146.873 where: short stacking energy: -77.002 Base-Backbone interact. energy: 0.953 local terms energy: -89.747325 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -14.200 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: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -260.634742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.634742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.634742 (E_RNA) where: Base-Base interactions energy: -163.527 where: short stacking energy: -81.615 Base-Backbone interact. energy: -0.824 local terms energy: -96.283223 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -14.471 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: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -450.774327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.774327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.774327 (E_RNA) where: Base-Base interactions energy: -311.034 where: short stacking energy: -136.269 Base-Backbone interact. energy: -0.151 local terms energy: -139.589623 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -42.207 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: 2, replica: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -447.108169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.108169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.167890 (E_RNA) where: Base-Base interactions energy: -300.042 where: short stacking energy: -140.503 Base-Backbone interact. energy: -0.103 local terms energy: -147.023103 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -43.939 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: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -439.225381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.225381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.254188 (E_RNA) where: Base-Base interactions energy: -298.653 where: short stacking energy: -142.941 Base-Backbone interact. energy: -0.942 local terms energy: -139.659053 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -39.024 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: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -410.557769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.557769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.574091 (E_RNA) where: Base-Base interactions energy: -274.029 where: short stacking energy: -131.272 Base-Backbone interact. energy: -0.900 local terms energy: -135.645570 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -40.244 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: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -415.033832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.033832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.207341 (E_RNA) where: Base-Base interactions energy: -277.209 where: short stacking energy: -129.940 Base-Backbone interact. energy: -1.044 local terms energy: -136.953730 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -366.848983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.848983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.989722 (E_RNA) where: Base-Base interactions energy: -233.733 where: short stacking energy: -120.619 Base-Backbone interact. energy: -0.399 local terms energy: -132.857987 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -36.268 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: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -313.226872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.226872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.226872 (E_RNA) where: Base-Base interactions energy: -212.711 where: short stacking energy: -101.974 Base-Backbone interact. energy: -0.717 local terms energy: -99.799467 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -15.722 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: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -298.783016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.783016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.853946 (E_RNA) where: Base-Base interactions energy: -187.143 where: short stacking energy: -99.570 Base-Backbone interact. energy: -2.079 local terms energy: -109.631579 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -20.803 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: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -280.994000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.994000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.021233 (E_RNA) where: Base-Base interactions energy: -180.963 where: short stacking energy: -97.736 Base-Backbone interact. energy: -0.789 local terms energy: -99.269564 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -21.281 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -259.961216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.961216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.985613 (E_RNA) where: Base-Base interactions energy: -154.587 where: short stacking energy: -89.639 Base-Backbone interact. energy: -0.993 local terms energy: -104.405767 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -23.354 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: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -465.450339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.450339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.450339 (E_RNA) where: Base-Base interactions energy: -317.796 where: short stacking energy: -148.991 Base-Backbone interact. energy: -0.987 local terms energy: -146.668205 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -44.281 Dist. restrs. and SS energy: 0.000 (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: 72 Temperature: 0.950000 Total energy: -452.120543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.120543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.147282 (E_RNA) where: Base-Base interactions energy: -305.846 where: short stacking energy: -143.497 Base-Backbone interact. energy: 0.251 local terms energy: -146.552105 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -437.549237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.549237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.576758 (E_RNA) where: Base-Base interactions energy: -290.950 where: short stacking energy: -144.391 Base-Backbone interact. energy: -0.126 local terms energy: -146.501131 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -39.403 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: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -413.258041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.258041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.367434 (E_RNA) where: Base-Base interactions energy: -281.556 where: short stacking energy: -130.769 Base-Backbone interact. energy: -0.076 local terms energy: -131.735174 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -418.690607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.690607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.717916 (E_RNA) where: Base-Base interactions energy: -279.827 where: short stacking energy: -130.877 Base-Backbone interact. energy: -0.416 local terms energy: -138.475016 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -364.477895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.477895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.493642 (E_RNA) where: Base-Base interactions energy: -248.764 where: short stacking energy: -110.049 Base-Backbone interact. energy: -0.743 local terms energy: -114.986698 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -25.726 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: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -333.393849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.393849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.511138 (E_RNA) where: Base-Base interactions energy: -214.088 where: short stacking energy: -99.140 Base-Backbone interact. energy: -0.569 local terms energy: -118.853190 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -19.940 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: 72 Temperature: 1.250000 Total energy: -297.581392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.581392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.601255 (E_RNA) where: Base-Base interactions energy: -190.278 where: short stacking energy: -89.112 Base-Backbone interact. energy: -0.584 local terms energy: -106.738472 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -25.023 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: 72 Temperature: 1.300000 Total energy: -260.200995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.200995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.253213 (E_RNA) where: Base-Base interactions energy: -168.009 where: short stacking energy: -88.626 Base-Backbone interact. energy: -1.067 local terms energy: -91.177999 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -12.029 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: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -246.381681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.381681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.447857 (E_RNA) where: Base-Base interactions energy: -153.750 where: short stacking energy: -85.839 Base-Backbone interact. energy: -0.206 local terms energy: -92.492445 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -16.450 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: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -459.212835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.212835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.305503 (E_RNA) where: Base-Base interactions energy: -310.487 where: short stacking energy: -133.638 Base-Backbone interact. energy: -0.040 local terms energy: -148.778263 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -41.977 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: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -444.211229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.211229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.245002 (E_RNA) where: Base-Base interactions energy: -298.607 where: short stacking energy: -130.734 Base-Backbone interact. energy: -0.046 local terms energy: -145.592549 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -38.152 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: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -438.897368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.897368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.934585 (E_RNA) where: Base-Base interactions energy: -309.154 where: short stacking energy: -137.815 Base-Backbone interact. energy: -0.313 local terms energy: -129.467746 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -38.549 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: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -431.383957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.383957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.432622 (E_RNA) where: Base-Base interactions energy: -286.106 where: short stacking energy: -114.936 Base-Backbone interact. energy: -0.178 local terms energy: -145.148717 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -390.857448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.857448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.915987 (E_RNA) where: Base-Base interactions energy: -276.950 where: short stacking energy: -124.642 Base-Backbone interact. energy: -0.206 local terms energy: -113.760598 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -32.677 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: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -403.144527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.144527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.144527 (E_RNA) where: Base-Base interactions energy: -277.319 where: short stacking energy: -115.537 Base-Backbone interact. energy: -0.342 local terms energy: -125.484161 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -18.051 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: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -301.612236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.612236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.696980 (E_RNA) where: Base-Base interactions energy: -189.110 where: short stacking energy: -100.053 Base-Backbone interact. energy: -0.927 local terms energy: -111.660260 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -23.724 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: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -303.356429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.356429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.360414 (E_RNA) where: Base-Base interactions energy: -196.630 where: short stacking energy: -100.844 Base-Backbone interact. energy: 0.788 local terms energy: -107.517730 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -17.929 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: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -258.075893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.075893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.075893 (E_RNA) where: Base-Base interactions energy: -162.757 where: short stacking energy: -85.081 Base-Backbone interact. energy: 1.889 local terms energy: -97.208065 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -18.709 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: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -240.771089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.771089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.990101 (E_RNA) where: Base-Base interactions energy: -151.467 where: short stacking energy: -64.251 Base-Backbone interact. energy: -1.738 local terms energy: -87.785412 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -6.508 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -461.899935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.899935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.899935 (E_RNA) where: Base-Base interactions energy: -317.147 where: short stacking energy: -132.048 Base-Backbone interact. energy: -0.266 local terms energy: -144.486379 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 0.000 (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: 74 Temperature: 0.950000 Total energy: -440.196314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.196314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.221779 (E_RNA) where: Base-Base interactions energy: -297.671 where: short stacking energy: -133.304 Base-Backbone interact. energy: -0.041 local terms energy: -142.509006 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -39.979 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: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -449.887473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.887473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.892185 (E_RNA) where: Base-Base interactions energy: -308.386 where: short stacking energy: -146.890 Base-Backbone interact. energy: -0.304 local terms energy: -141.202623 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -42.038 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: 74 Temperature: 1.050000 Total energy: -419.382130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.382130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.495480 (E_RNA) where: Base-Base interactions energy: -282.741 where: short stacking energy: -141.640 Base-Backbone interact. energy: -0.114 local terms energy: -136.639981 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -38.745 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: 74 Temperature: 1.100000 Total energy: -403.913238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.913238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.935459 (E_RNA) where: Base-Base interactions energy: -273.214 where: short stacking energy: -122.595 Base-Backbone interact. energy: -0.921 local terms energy: -129.800110 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -29.476 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: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -398.471271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.471271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.581730 (E_RNA) where: Base-Base interactions energy: -282.424 where: short stacking energy: -112.506 Base-Backbone interact. energy: -0.253 local terms energy: -115.903931 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -31.874 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: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -318.302552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.302552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.449327 (E_RNA) where: Base-Base interactions energy: -207.330 where: short stacking energy: -83.937 Base-Backbone interact. energy: -0.149 local terms energy: -110.970380 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -15.268 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -299.787662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.787662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.870701 (E_RNA) where: Base-Base interactions energy: -189.977 where: short stacking energy: -89.835 Base-Backbone interact. energy: 0.184 local terms energy: -110.077650 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -18.836 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: 74 Temperature: 1.300000 Total energy: -258.158909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.158909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.290989 (E_RNA) where: Base-Base interactions energy: -165.396 where: short stacking energy: -81.774 Base-Backbone interact. energy: -0.828 local terms energy: -92.066832 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -11.951 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -239.427180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.427180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.504169 (E_RNA) where: Base-Base interactions energy: -142.338 where: short stacking energy: -74.210 Base-Backbone interact. energy: -0.120 local terms energy: -97.046296 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -16.277 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: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -452.027177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.027177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.335658 (E_RNA) where: Base-Base interactions energy: -304.752 where: short stacking energy: -147.070 Base-Backbone interact. energy: -0.049 local terms energy: -147.534547 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -39.574 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: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -453.227798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.227798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.227798 (E_RNA) where: Base-Base interactions energy: -323.482 where: short stacking energy: -144.748 Base-Backbone interact. energy: 1.013 local terms energy: -130.758494 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 0.000 (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: 75 Temperature: 1.000000 Total energy: -443.390368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.390368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.447610 (E_RNA) where: Base-Base interactions energy: -291.131 where: short stacking energy: -125.344 Base-Backbone interact. energy: -0.322 local terms energy: -151.994598 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -44.503 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: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -399.249889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.249889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.444946 (E_RNA) where: Base-Base interactions energy: -268.366 where: short stacking energy: -135.268 Base-Backbone interact. energy: -0.579 local terms energy: -130.499847 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -38.242 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: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -385.763507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.763507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.878863 (E_RNA) where: Base-Base interactions energy: -259.061 where: short stacking energy: -123.207 Base-Backbone interact. energy: -0.714 local terms energy: -126.103355 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -32.206 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: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -380.137709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.137709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.236333 (E_RNA) where: Base-Base interactions energy: -253.257 where: short stacking energy: -112.769 Base-Backbone interact. energy: -1.465 local terms energy: -125.514335 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -34.152 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -386.822701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.822701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.854707 (E_RNA) where: Base-Base interactions energy: -265.906 where: short stacking energy: -119.450 Base-Backbone interact. energy: -0.092 local terms energy: -120.857265 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -35.994 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: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -287.788749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.788749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.808188 (E_RNA) where: Base-Base interactions energy: -191.474 where: short stacking energy: -92.925 Base-Backbone interact. energy: 1.751 local terms energy: -98.085616 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -20.909 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: 75 Temperature: 1.300000 Total energy: -237.672202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.672202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.769675 (E_RNA) where: Base-Base interactions energy: -136.818 where: short stacking energy: -77.262 Base-Backbone interact. energy: -0.335 local terms energy: -100.616700 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -16.573 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -235.804930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.804930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.001532 (E_RNA) where: Base-Base interactions energy: -129.431 where: short stacking energy: -68.542 Base-Backbone interact. energy: -0.902 local terms energy: -105.667737 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -11.280 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -460.916508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.916508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.949201 (E_RNA) where: Base-Base interactions energy: -315.127 where: short stacking energy: -143.557 Base-Backbone interact. energy: -0.009 local terms energy: -145.812928 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -40.565 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: 76 Temperature: 0.950000 Total energy: -443.737538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.737538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.771059 (E_RNA) where: Base-Base interactions energy: -312.406 where: short stacking energy: -140.027 Base-Backbone interact. energy: -0.422 local terms energy: -130.943380 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -36.238 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: 76 Temperature: 1.000000 Total energy: -424.952708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.952708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.150917 (E_RNA) where: Base-Base interactions energy: -287.077 where: short stacking energy: -131.267 Base-Backbone interact. energy: -0.085 local terms energy: -137.989298 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -33.513 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -401.903612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.903612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.108516 (E_RNA) where: Base-Base interactions energy: -261.441 where: short stacking energy: -115.473 Base-Backbone interact. energy: -0.990 local terms energy: -139.677752 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -33.519 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -394.401974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.401974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.537459 (E_RNA) where: Base-Base interactions energy: -267.832 where: short stacking energy: -119.691 Base-Backbone interact. energy: -1.017 local terms energy: -125.688489 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -29.208 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -377.584260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.584260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.674696 (E_RNA) where: Base-Base interactions energy: -258.778 where: short stacking energy: -110.958 Base-Backbone interact. energy: -0.842 local terms energy: -118.054641 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -32.012 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: 76 Temperature: 1.200000 Total energy: -399.417557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.417557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.113179 (E_RNA) where: Base-Base interactions energy: -271.321 where: short stacking energy: -123.280 Base-Backbone interact. energy: 0.678 local terms energy: -129.470202 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -304.393331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.393331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.654116 (E_RNA) where: Base-Base interactions energy: -214.377 where: short stacking energy: -102.622 Base-Backbone interact. energy: -0.150 local terms energy: -90.127455 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -19.566 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -250.947817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.947817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.041586 (E_RNA) where: Base-Base interactions energy: -144.906 where: short stacking energy: -67.116 Base-Backbone interact. energy: -0.637 local terms energy: -105.498553 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -14.071 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: 76 Temperature: 1.350000 Total energy: -231.265550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.265550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.596776 (E_RNA) where: Base-Base interactions energy: -135.373 where: short stacking energy: -73.439 Base-Backbone interact. energy: -0.138 local terms energy: -96.085315 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -14.446 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: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -464.239856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.239856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.253561 (E_RNA) where: Base-Base interactions energy: -327.664 where: short stacking energy: -137.684 Base-Backbone interact. energy: -0.418 local terms energy: -136.171594 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -40.964 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: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -455.881804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.881804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.882779 (E_RNA) where: Base-Base interactions energy: -314.758 where: short stacking energy: -154.803 Base-Backbone interact. energy: -0.704 local terms energy: -140.419919 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -41.808 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: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -435.908714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.908714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.982379 (E_RNA) where: Base-Base interactions energy: -295.053 where: short stacking energy: -133.818 Base-Backbone interact. energy: -0.205 local terms energy: -140.725083 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -41.336 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -415.882543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.882543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.932955 (E_RNA) where: Base-Base interactions energy: -279.086 where: short stacking energy: -123.878 Base-Backbone interact. energy: -0.274 local terms energy: -136.572978 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -413.905234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.905234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.928978 (E_RNA) where: Base-Base interactions energy: -281.107 where: short stacking energy: -136.579 Base-Backbone interact. energy: -0.019 local terms energy: -132.803378 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -42.688 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: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -377.000084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.000084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.183825 (E_RNA) where: Base-Base interactions energy: -254.706 where: short stacking energy: -124.384 Base-Backbone interact. energy: -0.436 local terms energy: -122.041909 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -359.869222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.869222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.967582 (E_RNA) where: Base-Base interactions energy: -245.417 where: short stacking energy: -103.578 Base-Backbone interact. energy: -0.735 local terms energy: -113.814876 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -29.854 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -285.242960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.242960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.312238 (E_RNA) where: Base-Base interactions energy: -183.382 where: short stacking energy: -81.860 Base-Backbone interact. energy: -0.258 local terms energy: -101.672623 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -14.836 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -351.500515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.500515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.629130 (E_RNA) where: Base-Base interactions energy: -243.903 where: short stacking energy: -110.438 Base-Backbone interact. energy: -0.792 local terms energy: -106.934137 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -29.773 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: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -254.180102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.180102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.339382 (E_RNA) where: Base-Base interactions energy: -158.787 where: short stacking energy: -79.248 Base-Backbone interact. energy: -0.501 local terms energy: -95.052179 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -15.145 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: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -459.312633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.312633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.313533 (E_RNA) where: Base-Base interactions energy: -310.396 where: short stacking energy: -133.418 Base-Backbone interact. energy: -0.532 local terms energy: -148.385610 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -446.059789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.059789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.059789 (E_RNA) where: Base-Base interactions energy: -312.644 where: short stacking energy: -150.696 Base-Backbone interact. energy: -0.290 local terms energy: -133.125626 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -41.833 Dist. restrs. and SS energy: 0.000 (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: 78 Temperature: 1.000000 Total energy: -429.441846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.441846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.444095 (E_RNA) where: Base-Base interactions energy: -293.902 where: short stacking energy: -132.407 Base-Backbone interact. energy: -0.689 local terms energy: -134.853196 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -41.738 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: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -407.932658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.932658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.932658 (E_RNA) where: Base-Base interactions energy: -273.276 where: short stacking energy: -129.019 Base-Backbone interact. energy: -0.239 local terms energy: -134.417543 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -33.019 Dist. restrs. and SS energy: 0.000 (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: 78 Temperature: 1.100000 Total energy: -412.536039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.536039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.595583 (E_RNA) where: Base-Base interactions energy: -273.618 where: short stacking energy: -121.619 Base-Backbone interact. energy: -1.333 local terms energy: -137.644152 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -368.776841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.776841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.937828 (E_RNA) where: Base-Base interactions energy: -244.881 where: short stacking energy: -111.057 Base-Backbone interact. energy: -0.612 local terms energy: -123.445380 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -28.197 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -338.326166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.326166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.580516 (E_RNA) where: Base-Base interactions energy: -227.850 where: short stacking energy: -117.564 Base-Backbone interact. energy: -0.183 local terms energy: -110.546615 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -30.109 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -331.281890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.281890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.324456 (E_RNA) where: Base-Base interactions energy: -215.714 where: short stacking energy: -103.490 Base-Backbone interact. energy: -0.069 local terms energy: -115.541287 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -29.144 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: 78 Temperature: 1.300000 Total energy: -340.473095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.473095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.580479 (E_RNA) where: Base-Base interactions energy: -232.060 where: short stacking energy: -102.023 Base-Backbone interact. energy: -0.098 local terms energy: -108.422102 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -26.413 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: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -230.507463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.507463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.751040 (E_RNA) where: Base-Base interactions energy: -148.065 where: short stacking energy: -79.099 Base-Backbone interact. energy: 0.426 local terms energy: -83.111603 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -13.448 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: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -454.111205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.111205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.188388 (E_RNA) where: Base-Base interactions energy: -310.555 where: short stacking energy: -140.976 Base-Backbone interact. energy: -0.327 local terms energy: -143.306652 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -37.929 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: 79 Temperature: 0.950000 Total energy: -444.735328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.735328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.735328 (E_RNA) where: Base-Base interactions energy: -305.180 where: short stacking energy: -149.909 Base-Backbone interact. energy: -1.242 local terms energy: -138.313787 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -40.936 Dist. restrs. and SS energy: 0.000 (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: 79 Temperature: 1.000000 Total energy: -435.478286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.478286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.544024 (E_RNA) where: Base-Base interactions energy: -289.100 where: short stacking energy: -137.462 Base-Backbone interact. energy: -0.083 local terms energy: -146.361375 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -41.972 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: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -418.369847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.369847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.460830 (E_RNA) where: Base-Base interactions energy: -281.889 where: short stacking energy: -133.449 Base-Backbone interact. energy: -1.272 local terms energy: -135.299600 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -407.302644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.302644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.322804 (E_RNA) where: Base-Base interactions energy: -291.822 where: short stacking energy: -130.023 Base-Backbone interact. energy: -0.985 local terms energy: -114.515989 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -38.421 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: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -400.424282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.424282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.471918 (E_RNA) where: Base-Base interactions energy: -261.854 where: short stacking energy: -133.245 Base-Backbone interact. energy: -0.278 local terms energy: -138.340005 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -302.464641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.464641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.508932 (E_RNA) where: Base-Base interactions energy: -195.271 where: short stacking energy: -92.742 Base-Backbone interact. energy: 2.517 local terms energy: -109.754186 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -23.442 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -318.510099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.510099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.742371 (E_RNA) where: Base-Base interactions energy: -209.831 where: short stacking energy: -99.473 Base-Backbone interact. energy: -1.057 local terms energy: -107.854600 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -19.018 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -327.213548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.213548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.222519 (E_RNA) where: Base-Base interactions energy: -223.477 where: short stacking energy: -104.443 Base-Backbone interact. energy: -0.857 local terms energy: -102.889017 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -12.293 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -26.423 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: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -231.929371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.929371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.949758 (E_RNA) where: Base-Base interactions energy: -143.184 where: short stacking energy: -78.830 Base-Backbone interact. energy: -0.391 local terms energy: -88.374141 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -5.318 tors. eta vs tors. theta energy: -10.186 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: 80 Temperature: 0.900000 Total energy: -459.640671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.640671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.759711 (E_RNA) where: Base-Base interactions energy: -315.019 where: short stacking energy: -145.427 Base-Backbone interact. energy: -0.106 local terms energy: -144.635307 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -41.249 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: 80 Temperature: 0.950000 Total energy: -433.792998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.792998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.053947 (E_RNA) where: Base-Base interactions energy: -294.410 where: short stacking energy: -134.720 Base-Backbone interact. energy: -0.537 local terms energy: -139.106437 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -37.060 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: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -436.975123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.975123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.055368 (E_RNA) where: Base-Base interactions energy: -303.021 where: short stacking energy: -125.832 Base-Backbone interact. energy: -0.185 local terms energy: -133.849413 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -36.742 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: 80 Temperature: 1.050000 Total energy: -411.913655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.913655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.099769 (E_RNA) where: Base-Base interactions energy: -272.283 where: short stacking energy: -130.225 Base-Backbone interact. energy: -0.708 local terms energy: -139.108166 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -37.568 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: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -424.832702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.832702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.863911 (E_RNA) where: Base-Base interactions energy: -280.988 where: short stacking energy: -115.742 Base-Backbone interact. energy: -0.385 local terms energy: -143.490885 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -37.757 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: 80 Temperature: 1.150000 Total energy: -383.373520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.373520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.634788 (E_RNA) where: Base-Base interactions energy: -260.319 where: short stacking energy: -119.445 Base-Backbone interact. energy: -1.670 local terms energy: -121.645691 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -34.756 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -341.234604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.234604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.309902 (E_RNA) where: Base-Base interactions energy: -215.287 where: short stacking energy: -103.929 Base-Backbone interact. energy: -1.465 local terms energy: -124.557397 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -25.114 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -322.208401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.208401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.560114 (E_RNA) where: Base-Base interactions energy: -214.039 where: short stacking energy: -109.979 Base-Backbone interact. energy: -0.449 local terms energy: -108.071472 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -23.268 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -291.236031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.236031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.596666 (E_RNA) where: Base-Base interactions energy: -191.969 where: short stacking energy: -92.092 Base-Backbone interact. energy: -0.245 local terms energy: -99.382999 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -17.242 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: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -234.649292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.649292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.995441 (E_RNA) where: Base-Base interactions energy: -149.283 where: short stacking energy: -66.616 Base-Backbone interact. energy: -0.448 local terms energy: -85.264239 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -2.723 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: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -447.268411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.268411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.325481 (E_RNA) where: Base-Base interactions energy: -307.797 where: short stacking energy: -139.604 Base-Backbone interact. energy: -0.590 local terms energy: -138.937858 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -38.104 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: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -433.444558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.444558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.562855 (E_RNA) where: Base-Base interactions energy: -294.095 where: short stacking energy: -130.349 Base-Backbone interact. energy: -0.563 local terms energy: -138.905160 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -436.463196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.463196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.516642 (E_RNA) where: Base-Base interactions energy: -304.641 where: short stacking energy: -130.796 Base-Backbone interact. energy: -0.458 local terms energy: -131.417856 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -31.112 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: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -425.679315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.679315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.702615 (E_RNA) where: Base-Base interactions energy: -295.329 where: short stacking energy: -131.637 Base-Backbone interact. energy: -0.186 local terms energy: -130.187579 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -36.766 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: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -408.343492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.343492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.347636 (E_RNA) where: Base-Base interactions energy: -281.280 where: short stacking energy: -137.624 Base-Backbone interact. energy: -1.948 local terms energy: -125.119639 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -401.347928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.347928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.372445 (E_RNA) where: Base-Base interactions energy: -286.676 where: short stacking energy: -126.954 Base-Backbone interact. energy: -0.352 local terms energy: -114.344579 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -33.361 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: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -356.666173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.666173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.677047 (E_RNA) where: Base-Base interactions energy: -238.743 where: short stacking energy: -103.327 Base-Backbone interact. energy: -0.032 local terms energy: -117.902327 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -34.205 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -319.022257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.022257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.071013 (E_RNA) where: Base-Base interactions energy: -213.108 where: short stacking energy: -106.903 Base-Backbone interact. energy: -0.171 local terms energy: -105.791435 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -25.350 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: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -283.309071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.309071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.475180 (E_RNA) where: Base-Base interactions energy: -190.225 where: short stacking energy: -91.519 Base-Backbone interact. energy: -0.094 local terms energy: -95.156393 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -16.515 Dist. restrs. and SS energy: 2.166 (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: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -255.204618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.204618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.236547 (E_RNA) where: Base-Base interactions energy: -165.086 where: short stacking energy: -64.260 Base-Backbone interact. energy: -1.363 local terms energy: -88.787555 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -9.048 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -431.706377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.706377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.779791 (E_RNA) where: Base-Base interactions energy: -292.673 where: short stacking energy: -122.979 Base-Backbone interact. energy: -0.761 local terms energy: -138.345309 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -31.231 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: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -442.149989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.149989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.267806 (E_RNA) where: Base-Base interactions energy: -308.244 where: short stacking energy: -133.356 Base-Backbone interact. energy: 2.635 local terms energy: -136.659224 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -443.844085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.844085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.919493 (E_RNA) where: Base-Base interactions energy: -308.566 where: short stacking energy: -134.499 Base-Backbone interact. energy: -0.005 local terms energy: -135.347919 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -36.539 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: 82 Temperature: 1.050000 Total energy: -431.327669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.327669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.351160 (E_RNA) where: Base-Base interactions energy: -308.828 where: short stacking energy: -139.568 Base-Backbone interact. energy: -0.616 local terms energy: -121.907623 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -37.653 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: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -412.074946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.074946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.317002 (E_RNA) where: Base-Base interactions energy: -285.520 where: short stacking energy: -130.809 Base-Backbone interact. energy: -0.058 local terms energy: -126.738645 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -40.189 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -382.402619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.402619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.422767 (E_RNA) where: Base-Base interactions energy: -256.040 where: short stacking energy: -121.043 Base-Backbone interact. energy: -0.114 local terms energy: -126.269529 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -30.390 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: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -347.310171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.310171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.353757 (E_RNA) where: Base-Base interactions energy: -231.264 where: short stacking energy: -114.280 Base-Backbone interact. energy: -0.996 local terms energy: -115.093534 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -31.528 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -319.206237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.206237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.222252 (E_RNA) where: Base-Base interactions energy: -209.754 where: short stacking energy: -86.296 Base-Backbone interact. energy: -0.466 local terms energy: -109.002317 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -24.168 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -240.263848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.263848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.593912 (E_RNA) where: Base-Base interactions energy: -137.451 where: short stacking energy: -71.263 Base-Backbone interact. energy: -1.596 local terms energy: -101.547088 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -14.835 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -277.352553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.352553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.374590 (E_RNA) where: Base-Base interactions energy: -175.309 where: short stacking energy: -89.368 Base-Backbone interact. energy: -0.188 local terms energy: -101.877279 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -22.498 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -447.360746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.360746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.385076 (E_RNA) where: Base-Base interactions energy: -304.216 where: short stacking energy: -130.045 Base-Backbone interact. energy: -0.188 local terms energy: -142.981325 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -448.274000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.274000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.274000 (E_RNA) where: Base-Base interactions energy: -307.414 where: short stacking energy: -128.429 Base-Backbone interact. energy: -0.047 local terms energy: -140.812856 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -437.015896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.015896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.060358 (E_RNA) where: Base-Base interactions energy: -304.531 where: short stacking energy: -130.141 Base-Backbone interact. energy: -0.889 local terms energy: -131.639970 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -428.424419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.424419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.424419 (E_RNA) where: Base-Base interactions energy: -284.100 where: short stacking energy: -134.149 Base-Backbone interact. energy: 0.645 local terms energy: -144.969559 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -44.751 Dist. restrs. and SS energy: 0.000 (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: 83 Temperature: 1.100000 Total energy: -415.518755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.518755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.535786 (E_RNA) where: Base-Base interactions energy: -280.047 where: short stacking energy: -134.206 Base-Backbone interact. energy: -1.432 local terms energy: -134.057047 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -39.424 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: 83 Temperature: 1.150000 Total energy: -335.375121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.375121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.410860 (E_RNA) where: Base-Base interactions energy: -216.007 where: short stacking energy: -97.421 Base-Backbone interact. energy: -0.394 local terms energy: -119.009586 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -28.098 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -367.772716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.772716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.838003 (E_RNA) where: Base-Base interactions energy: -240.654 where: short stacking energy: -103.091 Base-Backbone interact. energy: -0.517 local terms energy: -126.666224 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -29.355 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: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -274.698290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.698290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.698290 (E_RNA) where: Base-Base interactions energy: -177.567 where: short stacking energy: -94.307 Base-Backbone interact. energy: 0.268 local terms energy: -97.399272 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -16.972 Dist. restrs. and SS energy: 0.000 (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: 83 Temperature: 1.300000 Total energy: -249.207188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.207188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.252255 (E_RNA) where: Base-Base interactions energy: -151.574 where: short stacking energy: -68.741 Base-Backbone interact. energy: -0.153 local terms energy: -97.524609 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -7.023 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -287.429353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.429353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.498108 (E_RNA) where: Base-Base interactions energy: -180.749 where: short stacking energy: -90.002 Base-Backbone interact. energy: -1.529 local terms energy: -105.220106 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -19.183 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: 84 Temperature: 0.900000 Total energy: -447.024417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.024417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.054585 (E_RNA) where: Base-Base interactions energy: -303.036 where: short stacking energy: -129.583 Base-Backbone interact. energy: -0.049 local terms energy: -143.969816 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -31.572 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -441.713382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.713382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.803636 (E_RNA) where: Base-Base interactions energy: -302.621 where: short stacking energy: -132.815 Base-Backbone interact. energy: -1.121 local terms energy: -138.061269 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -37.676 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: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -436.296097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.296097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.409227 (E_RNA) where: Base-Base interactions energy: -287.815 where: short stacking energy: -135.169 Base-Backbone interact. energy: -0.526 local terms energy: -148.068391 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -41.586 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: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -418.280497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.280497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.285819 (E_RNA) where: Base-Base interactions energy: -283.413 where: short stacking energy: -118.554 Base-Backbone interact. energy: -0.254 local terms energy: -134.619074 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -35.560 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: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -407.242033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.242033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.442527 (E_RNA) where: Base-Base interactions energy: -269.805 where: short stacking energy: -123.782 Base-Backbone interact. energy: -0.909 local terms energy: -136.728533 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -39.867 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: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -332.863751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.863751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.091121 (E_RNA) where: Base-Base interactions energy: -221.452 where: short stacking energy: -99.584 Base-Backbone interact. energy: -0.039 local terms energy: -111.599740 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -24.721 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -353.670997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.670997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.897282 (E_RNA) where: Base-Base interactions energy: -223.793 where: short stacking energy: -104.850 Base-Backbone interact. energy: 4.897 local terms energy: -135.001431 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -25.860 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: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -315.604401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.604401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.679731 (E_RNA) where: Base-Base interactions energy: -202.000 where: short stacking energy: -99.049 Base-Backbone interact. energy: -0.405 local terms energy: -113.274066 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: -23.411 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -258.511987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.511987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.645644 (E_RNA) where: Base-Base interactions energy: -161.793 where: short stacking energy: -76.095 Base-Backbone interact. energy: -0.156 local terms energy: -96.697115 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -9.423 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -236.374432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.374432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.466374 (E_RNA) where: Base-Base interactions energy: -154.655 where: short stacking energy: -76.121 Base-Backbone interact. energy: -2.258 local terms energy: -79.554040 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -13.015 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -11.805 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -454.797612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.797612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.830719 (E_RNA) where: Base-Base interactions energy: -314.830 where: short stacking energy: -150.388 Base-Backbone interact. energy: -1.253 local terms energy: -138.747594 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -39.183 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: 85 Temperature: 0.950000 Total energy: -436.426574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.426574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.457361 (E_RNA) where: Base-Base interactions energy: -285.821 where: short stacking energy: -129.282 Base-Backbone interact. energy: -0.026 local terms energy: -150.610952 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -38.744 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: 85 Temperature: 1.000000 Total energy: -413.506232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.506232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.709457 (E_RNA) where: Base-Base interactions energy: -275.415 where: short stacking energy: -126.581 Base-Backbone interact. energy: -1.312 local terms energy: -136.982523 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -419.826637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.826637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.857850 (E_RNA) where: Base-Base interactions energy: -280.012 where: short stacking energy: -131.253 Base-Backbone interact. energy: -0.357 local terms energy: -139.488416 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -31.732 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -394.090601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.090601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.156174 (E_RNA) where: Base-Base interactions energy: -261.725 where: short stacking energy: -123.031 Base-Backbone interact. energy: -0.682 local terms energy: -131.749102 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -35.886 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: 85 Temperature: 1.150000 Total energy: -308.684572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.684572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.846708 (E_RNA) where: Base-Base interactions energy: -190.040 where: short stacking energy: -92.688 Base-Backbone interact. energy: -0.152 local terms energy: -118.654179 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -24.605 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: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -334.810510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.810510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.982705 (E_RNA) where: Base-Base interactions energy: -210.369 where: short stacking energy: -102.627 Base-Backbone interact. energy: -0.145 local terms energy: -124.469346 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -30.710 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -288.692242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.692242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.692242 (E_RNA) where: Base-Base interactions energy: -180.470 where: short stacking energy: -85.458 Base-Backbone interact. energy: -0.188 local terms energy: -108.034079 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -18.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -322.536766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.536766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.569174 (E_RNA) where: Base-Base interactions energy: -210.068 where: short stacking energy: -96.146 Base-Backbone interact. energy: 0.084 local terms energy: -112.585220 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -23.217 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: 85 Temperature: 1.350000 Total energy: -250.263041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.263041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.304127 (E_RNA) where: Base-Base interactions energy: -171.258 where: short stacking energy: -64.726 Base-Backbone interact. energy: -0.516 local terms energy: -78.529612 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -7.675 tors. eta vs tors. theta energy: -10.138 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: 86 Temperature: 0.900000 Total energy: -460.087683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.087683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.087683 (E_RNA) where: Base-Base interactions energy: -310.982 where: short stacking energy: -141.272 Base-Backbone interact. energy: -0.743 local terms energy: -148.362163 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 0.000 (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: 86 Temperature: 0.950000 Total energy: -438.299135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.299135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.459834 (E_RNA) where: Base-Base interactions energy: -299.343 where: short stacking energy: -133.029 Base-Backbone interact. energy: -0.068 local terms energy: -139.048952 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -33.287 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -422.086698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.086698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.210408 (E_RNA) where: Base-Base interactions energy: -287.435 where: short stacking energy: -146.579 Base-Backbone interact. energy: -1.063 local terms energy: -133.712719 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -426.320993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.320993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.754268 (E_RNA) where: Base-Base interactions energy: -290.374 where: short stacking energy: -131.748 Base-Backbone interact. energy: -0.120 local terms energy: -136.259793 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -41.105 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -398.277540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.277540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.428114 (E_RNA) where: Base-Base interactions energy: -262.388 where: short stacking energy: -118.947 Base-Backbone interact. energy: -1.243 local terms energy: -134.797279 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -29.479 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -342.608986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.608986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.608986 (E_RNA) where: Base-Base interactions energy: -229.459 where: short stacking energy: -110.608 Base-Backbone interact. energy: -0.113 local terms energy: -113.037158 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -29.895 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: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -314.941415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.941415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.218838 (E_RNA) where: Base-Base interactions energy: -198.151 where: short stacking energy: -101.272 Base-Backbone interact. energy: -1.172 local terms energy: -115.896177 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -24.670 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: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -298.609263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.609263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.658578 (E_RNA) where: Base-Base interactions energy: -186.766 where: short stacking energy: -99.961 Base-Backbone interact. energy: -0.296 local terms energy: -111.596484 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -28.757 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: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -302.783987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.783987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.852461 (E_RNA) where: Base-Base interactions energy: -198.831 where: short stacking energy: -89.346 Base-Backbone interact. energy: -0.557 local terms energy: -103.464874 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -18.905 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: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -250.620006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.620006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.663222 (E_RNA) where: Base-Base interactions energy: -153.706 where: short stacking energy: -84.314 Base-Backbone interact. energy: -0.365 local terms energy: -96.591863 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -14.393 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: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -457.968627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.968627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.067948 (E_RNA) where: Base-Base interactions energy: -316.131 where: short stacking energy: -143.168 Base-Backbone interact. energy: -0.015 local terms energy: -141.921713 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -438.483799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.483799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.483799 (E_RNA) where: Base-Base interactions energy: -295.789 where: short stacking energy: -134.557 Base-Backbone interact. energy: -0.008 local terms energy: -142.687362 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -42.597 Dist. restrs. and SS energy: 0.000 (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: 87 Temperature: 1.000000 Total energy: -426.533539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.533539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.976106 (E_RNA) where: Base-Base interactions energy: -288.529 where: short stacking energy: -136.509 Base-Backbone interact. energy: -0.808 local terms energy: -137.638842 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -443.555215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.555215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.590148 (E_RNA) where: Base-Base interactions energy: -306.753 where: short stacking energy: -146.808 Base-Backbone interact. energy: -0.341 local terms energy: -136.496363 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -43.402 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: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -387.759070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.759070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.776085 (E_RNA) where: Base-Base interactions energy: -270.019 where: short stacking energy: -125.873 Base-Backbone interact. energy: -0.203 local terms energy: -117.553641 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -34.290 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: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -368.170508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.170508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.204189 (E_RNA) where: Base-Base interactions energy: -242.756 where: short stacking energy: -113.097 Base-Backbone interact. energy: 0.354 local terms energy: -125.802487 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -30.246 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -328.429552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.429552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.489687 (E_RNA) where: Base-Base interactions energy: -218.791 where: short stacking energy: -90.198 Base-Backbone interact. energy: -0.964 local terms energy: -108.734718 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -22.597 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -271.363488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.363488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.541450 (E_RNA) where: Base-Base interactions energy: -177.180 where: short stacking energy: -81.550 Base-Backbone interact. energy: -0.507 local terms energy: -93.854408 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -13.434 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -286.504695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.504695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.526140 (E_RNA) where: Base-Base interactions energy: -193.853 where: short stacking energy: -85.438 Base-Backbone interact. energy: -0.484 local terms energy: -92.188994 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -16.684 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -247.205652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.205652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.407581 (E_RNA) where: Base-Base interactions energy: -150.863 where: short stacking energy: -72.435 Base-Backbone interact. energy: -0.172 local terms energy: -96.371971 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -9.179 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: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -464.948285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.948285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.967020 (E_RNA) where: Base-Base interactions energy: -311.983 where: short stacking energy: -148.411 Base-Backbone interact. energy: -0.120 local terms energy: -152.863988 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -42.922 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: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -447.889965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.889965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.074190 (E_RNA) where: Base-Base interactions energy: -306.048 where: short stacking energy: -130.690 Base-Backbone interact. energy: 0.060 local terms energy: -142.086264 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -40.612 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: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -451.512772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.512772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.584539 (E_RNA) where: Base-Base interactions energy: -307.672 where: short stacking energy: -140.090 Base-Backbone interact. energy: 0.142 local terms energy: -144.054720 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -39.878 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: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -416.794183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.794183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.015435 (E_RNA) where: Base-Base interactions energy: -274.970 where: short stacking energy: -128.861 Base-Backbone interact. energy: -0.538 local terms energy: -141.507280 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -404.119627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.119627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.212977 (E_RNA) where: Base-Base interactions energy: -279.732 where: short stacking energy: -122.931 Base-Backbone interact. energy: -0.454 local terms energy: -124.026894 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -33.205 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: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -379.067108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.067108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.312652 (E_RNA) where: Base-Base interactions energy: -255.515 where: short stacking energy: -115.673 Base-Backbone interact. energy: -0.171 local terms energy: -123.626111 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -28.690 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -365.370711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.370711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.544744 (E_RNA) where: Base-Base interactions energy: -253.845 where: short stacking energy: -123.440 Base-Backbone interact. energy: -0.133 local terms energy: -111.566986 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -34.031 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: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -280.707818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.707818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.736624 (E_RNA) where: Base-Base interactions energy: -185.161 where: short stacking energy: -82.898 Base-Backbone interact. energy: -0.225 local terms energy: -95.350265 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -17.303 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: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -278.738271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.738271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.901244 (E_RNA) where: Base-Base interactions energy: -182.546 where: short stacking energy: -94.297 Base-Backbone interact. energy: -0.405 local terms energy: -95.949325 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -19.192 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -241.222684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.222684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.460888 (E_RNA) where: Base-Base interactions energy: -152.747 where: short stacking energy: -77.119 Base-Backbone interact. energy: -1.367 local terms energy: -87.346630 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -12.608 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: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -455.739268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.739268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.762145 (E_RNA) where: Base-Base interactions energy: -303.947 where: short stacking energy: -144.730 Base-Backbone interact. energy: 0.596 local terms energy: -152.410325 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -39.610 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: 89 Temperature: 0.950000 Total energy: -444.164567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.164567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.267305 (E_RNA) where: Base-Base interactions energy: -303.009 where: short stacking energy: -134.897 Base-Backbone interact. energy: -0.109 local terms energy: -141.149901 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -39.841 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: 89 Temperature: 1.000000 Total energy: -446.273817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.273817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.273817 (E_RNA) where: Base-Base interactions energy: -312.294 where: short stacking energy: -130.832 Base-Backbone interact. energy: -0.528 local terms energy: -133.451301 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 0.000 (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: 89 Temperature: 1.050000 Total energy: -429.142449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.142449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.218752 (E_RNA) where: Base-Base interactions energy: -296.113 where: short stacking energy: -139.798 Base-Backbone interact. energy: -0.800 local terms energy: -132.306365 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -394.555795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.555795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.555795 (E_RNA) where: Base-Base interactions energy: -281.436 where: short stacking energy: -121.000 Base-Backbone interact. energy: -0.150 local terms energy: -112.969513 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -34.800 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: 6, replica: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -388.475185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.475185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.514928 (E_RNA) where: Base-Base interactions energy: -270.069 where: short stacking energy: -119.966 Base-Backbone interact. energy: -0.029 local terms energy: -118.416704 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -31.566 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -336.705965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.705965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.775082 (E_RNA) where: Base-Base interactions energy: -211.921 where: short stacking energy: -104.733 Base-Backbone interact. energy: -0.102 local terms energy: -124.752779 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -28.668 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -289.237460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.237460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.466289 (E_RNA) where: Base-Base interactions energy: -200.119 where: short stacking energy: -78.552 Base-Backbone interact. energy: 0.250 local terms energy: -89.596733 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -15.995 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: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -269.280478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.280478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.358077 (E_RNA) where: Base-Base interactions energy: -162.961 where: short stacking energy: -89.100 Base-Backbone interact. energy: 0.320 local terms energy: -106.716739 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -19.799 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: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -223.067957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.067957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.217744 (E_RNA) where: Base-Base interactions energy: -138.099 where: short stacking energy: -66.286 Base-Backbone interact. energy: -0.385 local terms energy: -84.733541 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -7.154 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: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -454.590414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.590414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.819990 (E_RNA) where: Base-Base interactions energy: -307.786 where: short stacking energy: -147.003 Base-Backbone interact. energy: -0.012 local terms energy: -147.021489 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -42.210 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -444.290400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.290400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.350250 (E_RNA) where: Base-Base interactions energy: -306.779 where: short stacking energy: -130.709 Base-Backbone interact. energy: -0.322 local terms energy: -137.248525 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -431.111911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.111911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.132243 (E_RNA) where: Base-Base interactions energy: -296.835 where: short stacking energy: -138.907 Base-Backbone interact. energy: 0.824 local terms energy: -135.120711 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -36.177 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: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -415.313920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.313920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.508622 (E_RNA) where: Base-Base interactions energy: -287.089 where: short stacking energy: -123.952 Base-Backbone interact. energy: -1.841 local terms energy: -126.577872 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -36.335 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: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -400.110891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.110891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.155196 (E_RNA) where: Base-Base interactions energy: -258.784 where: short stacking energy: -124.653 Base-Backbone interact. energy: -0.145 local terms energy: -141.226979 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -37.093 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: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -407.427907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.427907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.459241 (E_RNA) where: Base-Base interactions energy: -282.204 where: short stacking energy: -140.346 Base-Backbone interact. energy: -0.074 local terms energy: -125.181893 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -41.509 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: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -336.358525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.358525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.380702 (E_RNA) where: Base-Base interactions energy: -218.633 where: short stacking energy: -101.233 Base-Backbone interact. energy: -1.899 local terms energy: -115.848883 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -29.341 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: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -279.282938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.282938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.297752 (E_RNA) where: Base-Base interactions energy: -179.298 where: short stacking energy: -94.159 Base-Backbone interact. energy: -1.677 local terms energy: -98.323015 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -19.011 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -285.675572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.675572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.677923 (E_RNA) where: Base-Base interactions energy: -183.871 where: short stacking energy: -89.046 Base-Backbone interact. energy: -0.633 local terms energy: -101.173544 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -7.382 tors. eta vs tors. theta energy: -22.372 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: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -242.160120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.160120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.283938 (E_RNA) where: Base-Base interactions energy: -137.011 where: short stacking energy: -65.940 Base-Backbone interact. energy: 1.627 local terms energy: -106.900235 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -6.369 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: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -453.394273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.394273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.522939 (E_RNA) where: Base-Base interactions energy: -301.852 where: short stacking energy: -146.510 Base-Backbone interact. energy: -0.987 local terms energy: -150.683943 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -442.141549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.141549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.141549 (E_RNA) where: Base-Base interactions energy: -306.190 where: short stacking energy: -140.150 Base-Backbone interact. energy: -0.101 local terms energy: -135.851119 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -438.347635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.347635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.347635 (E_RNA) where: Base-Base interactions energy: -297.897 where: short stacking energy: -130.026 Base-Backbone interact. energy: -0.090 local terms energy: -140.360713 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -42.745 Dist. restrs. and SS energy: 0.000 (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: 91 Temperature: 1.050000 Total energy: -415.639236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.639236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.664105 (E_RNA) where: Base-Base interactions energy: -292.830 where: short stacking energy: -124.877 Base-Backbone interact. energy: -0.710 local terms energy: -122.124065 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -37.247 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: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -408.079248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.079248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.135489 (E_RNA) where: Base-Base interactions energy: -273.022 where: short stacking energy: -118.539 Base-Backbone interact. energy: 0.062 local terms energy: -135.175198 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -37.680 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: 91 Temperature: 1.150000 Total energy: -397.171639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.171639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.190984 (E_RNA) where: Base-Base interactions energy: -270.836 where: short stacking energy: -123.234 Base-Backbone interact. energy: 1.414 local terms energy: -127.768179 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -39.285 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: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -319.783604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.783604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.940360 (E_RNA) where: Base-Base interactions energy: -211.352 where: short stacking energy: -97.123 Base-Backbone interact. energy: -0.467 local terms energy: -108.121011 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -22.253 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: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -301.719404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.719404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.751343 (E_RNA) where: Base-Base interactions energy: -182.642 where: short stacking energy: -95.525 Base-Backbone interact. energy: -1.181 local terms energy: -117.928289 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -21.183 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: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -246.518970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.518970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.636949 (E_RNA) where: Base-Base interactions energy: -139.635 where: short stacking energy: -68.066 Base-Backbone interact. energy: -0.778 local terms energy: -106.223911 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -12.843 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: 91 Temperature: 1.350000 Total energy: -267.536271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.536271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.536271 (E_RNA) where: Base-Base interactions energy: -166.538 where: short stacking energy: -78.742 Base-Backbone interact. energy: -1.705 local terms energy: -99.292627 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -15.229 Dist. restrs. and SS energy: 0.000 (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: 92 Temperature: 0.900000 Total energy: -447.110863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.110863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.147606 (E_RNA) where: Base-Base interactions energy: -311.500 where: short stacking energy: -135.904 Base-Backbone interact. energy: -0.180 local terms energy: -135.467668 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -36.111 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: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -449.849003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.849003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.926623 (E_RNA) where: Base-Base interactions energy: -304.814 where: short stacking energy: -145.974 Base-Backbone interact. energy: -0.043 local terms energy: -145.069921 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -43.092 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: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -434.756940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.756940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.788922 (E_RNA) where: Base-Base interactions energy: -295.523 where: short stacking energy: -123.612 Base-Backbone interact. energy: -0.262 local terms energy: -139.004387 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -422.729781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.729781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.772829 (E_RNA) where: Base-Base interactions energy: -283.462 where: short stacking energy: -128.621 Base-Backbone interact. energy: -0.723 local terms energy: -138.587222 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -414.207175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.207175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.478341 (E_RNA) where: Base-Base interactions energy: -283.798 where: short stacking energy: -138.046 Base-Backbone interact. energy: -0.920 local terms energy: -129.761217 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -349.195892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.195892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.277936 (E_RNA) where: Base-Base interactions energy: -233.099 where: short stacking energy: -108.418 Base-Backbone interact. energy: -0.122 local terms energy: -116.057228 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -26.314 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: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -320.175448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.175448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.196224 (E_RNA) where: Base-Base interactions energy: -200.743 where: short stacking energy: -107.050 Base-Backbone interact. energy: 1.276 local terms energy: -120.729374 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -26.427 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: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -307.465069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.465069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.625089 (E_RNA) where: Base-Base interactions energy: -206.026 where: short stacking energy: -83.967 Base-Backbone interact. energy: -0.660 local terms energy: -100.938956 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -15.456 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: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -288.589674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.589674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.669410 (E_RNA) where: Base-Base interactions energy: -189.240 where: short stacking energy: -95.467 Base-Backbone interact. energy: -0.350 local terms energy: -99.078660 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -18.874 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: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -252.725767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.725767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.473220 (E_RNA) where: Base-Base interactions energy: -164.378 where: short stacking energy: -73.527 Base-Backbone interact. energy: -0.716 local terms energy: -89.378983 where: bonds (distance) C4'-P energy: -12.754 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -15.546 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -456.042992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.042992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.213042 (E_RNA) where: Base-Base interactions energy: -315.529 where: short stacking energy: -137.650 Base-Backbone interact. energy: -0.015 local terms energy: -140.669437 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -454.800630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.800630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.822956 (E_RNA) where: Base-Base interactions energy: -314.601 where: short stacking energy: -147.940 Base-Backbone interact. energy: -0.389 local terms energy: -139.832394 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -38.996 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: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -430.171338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.171338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.174812 (E_RNA) where: Base-Base interactions energy: -293.796 where: short stacking energy: -130.193 Base-Backbone interact. energy: -0.094 local terms energy: -136.285003 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -37.956 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: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -432.206075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.206075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.237417 (E_RNA) where: Base-Base interactions energy: -294.802 where: short stacking energy: -132.947 Base-Backbone interact. energy: -1.180 local terms energy: -136.255327 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -40.422 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -401.536704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.536704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.800575 (E_RNA) where: Base-Base interactions energy: -264.846 where: short stacking energy: -133.221 Base-Backbone interact. energy: -0.002 local terms energy: -136.952215 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -38.406 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: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -330.587000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.587000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.644475 (E_RNA) where: Base-Base interactions energy: -229.627 where: short stacking energy: -96.479 Base-Backbone interact. energy: -0.679 local terms energy: -100.338570 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -20.210 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: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -332.222384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.222384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.242582 (E_RNA) where: Base-Base interactions energy: -215.951 where: short stacking energy: -102.943 Base-Backbone interact. energy: -0.981 local terms energy: -115.310542 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -23.259 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -301.023277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.023277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.634394 (E_RNA) where: Base-Base interactions energy: -186.563 where: short stacking energy: -94.394 Base-Backbone interact. energy: -0.072 local terms energy: -114.999485 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -27.094 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -303.717560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.717560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.983112 (E_RNA) where: Base-Base interactions energy: -201.161 where: short stacking energy: -90.320 Base-Backbone interact. energy: 0.066 local terms energy: -102.888709 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -14.113 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: 93 Temperature: 1.350000 Total energy: -271.093485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.093485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.149024 (E_RNA) where: Base-Base interactions energy: -176.062 where: short stacking energy: -80.943 Base-Backbone interact. energy: -0.609 local terms energy: -94.478771 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -13.309 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: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -463.670024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.670024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.670024 (E_RNA) where: Base-Base interactions energy: -318.320 where: short stacking energy: -130.053 Base-Backbone interact. energy: -0.128 local terms energy: -145.221739 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 0.000 (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: 94 Temperature: 0.950000 Total energy: -440.999620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.999620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.257747 (E_RNA) where: Base-Base interactions energy: -295.192 where: short stacking energy: -139.808 Base-Backbone interact. energy: -1.768 local terms energy: -144.297454 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -38.487 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: 94 Temperature: 1.000000 Total energy: -453.960220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.960220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.960220 (E_RNA) where: Base-Base interactions energy: -307.294 where: short stacking energy: -147.291 Base-Backbone interact. energy: -1.143 local terms energy: -145.523420 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -40.965 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -423.712386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.712386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.746916 (E_RNA) where: Base-Base interactions energy: -296.890 where: short stacking energy: -137.745 Base-Backbone interact. energy: -0.289 local terms energy: -126.567523 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -41.837 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: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -390.460246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.460246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.481205 (E_RNA) where: Base-Base interactions energy: -258.793 where: short stacking energy: -110.437 Base-Backbone interact. energy: -0.210 local terms energy: -131.477592 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -30.811 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -311.633509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.633509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.647020 (E_RNA) where: Base-Base interactions energy: -205.007 where: short stacking energy: -96.946 Base-Backbone interact. energy: -1.003 local terms energy: -105.636240 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -18.359 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: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -332.455782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.455782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.471429 (E_RNA) where: Base-Base interactions energy: -222.158 where: short stacking energy: -106.990 Base-Backbone interact. energy: -0.506 local terms energy: -109.806834 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -25.946 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -260.329333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.329333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.381650 (E_RNA) where: Base-Base interactions energy: -157.691 where: short stacking energy: -75.607 Base-Backbone interact. energy: 0.498 local terms energy: -103.188411 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -13.028 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: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -254.483664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.483664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.529240 (E_RNA) where: Base-Base interactions energy: -160.952 where: short stacking energy: -77.965 Base-Backbone interact. energy: -0.641 local terms energy: -92.936109 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -13.990 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: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -276.421044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.421044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.421044 (E_RNA) where: Base-Base interactions energy: -167.731 where: short stacking energy: -79.889 Base-Backbone interact. energy: -0.149 local terms energy: -108.541669 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -27.064 Dist. restrs. and SS energy: 0.000 (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: 95 Temperature: 0.900000 Total energy: -465.179121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.179121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.192468 (E_RNA) where: Base-Base interactions energy: -319.080 where: short stacking energy: -139.852 Base-Backbone interact. energy: -0.613 local terms energy: -145.499960 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -450.273549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.273549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.284653 (E_RNA) where: Base-Base interactions energy: -298.695 where: short stacking energy: -129.565 Base-Backbone interact. energy: -1.335 local terms energy: -150.254846 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -38.568 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: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -438.864441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.864441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.025641 (E_RNA) where: Base-Base interactions energy: -293.485 where: short stacking energy: -138.661 Base-Backbone interact. energy: -0.505 local terms energy: -145.035169 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -424.429724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.429724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.646245 (E_RNA) where: Base-Base interactions energy: -283.227 where: short stacking energy: -141.489 Base-Backbone interact. energy: -0.036 local terms energy: -141.382945 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -41.260 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: 95 Temperature: 1.100000 Total energy: -418.817666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.817666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.830469 (E_RNA) where: Base-Base interactions energy: -280.920 where: short stacking energy: -134.912 Base-Backbone interact. energy: -0.091 local terms energy: -137.819543 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -38.821 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: 95 Temperature: 1.150000 Total energy: -340.799286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.799286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.799286 (E_RNA) where: Base-Base interactions energy: -225.996 where: short stacking energy: -95.288 Base-Backbone interact. energy: -0.517 local terms energy: -114.286384 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -20.187 Dist. restrs. and SS energy: 0.000 (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: 95 Temperature: 1.200000 Total energy: -280.026912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.026912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.107513 (E_RNA) where: Base-Base interactions energy: -170.762 where: short stacking energy: -83.099 Base-Backbone interact. energy: -0.478 local terms energy: -108.867373 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -14.081 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: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -258.175617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.175617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.178695 (E_RNA) where: Base-Base interactions energy: -152.463 where: short stacking energy: -73.341 Base-Backbone interact. energy: -0.457 local terms energy: -105.258724 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -12.356 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -17.588 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: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -259.408500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.408500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.462847 (E_RNA) where: Base-Base interactions energy: -163.210 where: short stacking energy: -89.368 Base-Backbone interact. energy: 1.437 local terms energy: -97.690065 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -19.957 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: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -284.585215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.585215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.609786 (E_RNA) where: Base-Base interactions energy: -176.458 where: short stacking energy: -85.157 Base-Backbone interact. energy: -0.127 local terms energy: -108.024800 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -25.336 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: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -462.714522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.714522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.742623 (E_RNA) where: Base-Base interactions energy: -319.524 where: short stacking energy: -138.330 Base-Backbone interact. energy: -0.459 local terms energy: -142.759206 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -39.631 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: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -449.661215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.661215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.770438 (E_RNA) where: Base-Base interactions energy: -305.335 where: short stacking energy: -138.350 Base-Backbone interact. energy: -1.337 local terms energy: -143.097723 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -434.877581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.877581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.031371 (E_RNA) where: Base-Base interactions energy: -289.528 where: short stacking energy: -136.316 Base-Backbone interact. energy: -0.781 local terms energy: -144.723018 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -39.214 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: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -407.625304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.625304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.897605 (E_RNA) where: Base-Base interactions energy: -277.219 where: short stacking energy: -128.479 Base-Backbone interact. energy: -0.513 local terms energy: -130.165514 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -34.469 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -406.606297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.606297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.709297 (E_RNA) where: Base-Base interactions energy: -269.607 where: short stacking energy: -122.472 Base-Backbone interact. energy: -0.001 local terms energy: -137.101240 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -38.223 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: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -346.173339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.173339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.263646 (E_RNA) where: Base-Base interactions energy: -243.967 where: short stacking energy: -107.803 Base-Backbone interact. energy: 0.268 local terms energy: -102.564130 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -26.482 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: 96 Temperature: 1.200000 Total energy: -305.395801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.395801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.440570 (E_RNA) where: Base-Base interactions energy: -195.784 where: short stacking energy: -93.762 Base-Backbone interact. energy: -0.731 local terms energy: -108.925219 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -26.217 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: 96 Temperature: 1.250000 Total energy: -267.740861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.740861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.742504 (E_RNA) where: Base-Base interactions energy: -162.591 where: short stacking energy: -82.425 Base-Backbone interact. energy: 0.018 local terms energy: -105.169706 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -15.350 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: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -251.247212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.247212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.642433 (E_RNA) where: Base-Base interactions energy: -152.533 where: short stacking energy: -73.719 Base-Backbone interact. energy: -1.209 local terms energy: -97.900629 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -15.071 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -257.466039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.466039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.505573 (E_RNA) where: Base-Base interactions energy: -171.927 where: short stacking energy: -85.418 Base-Backbone interact. energy: 0.417 local terms energy: -85.995572 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -15.524 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: 97 Temperature: 0.900000 Total energy: -451.610804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.610804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.655345 (E_RNA) where: Base-Base interactions energy: -303.726 where: short stacking energy: -133.272 Base-Backbone interact. energy: -0.053 local terms energy: -147.877153 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -37.235 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: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -452.197274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.197274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.197274 (E_RNA) where: Base-Base interactions energy: -311.864 where: short stacking energy: -141.533 Base-Backbone interact. energy: -0.065 local terms energy: -140.268784 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -40.486 Dist. restrs. and SS energy: 0.000 (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: 97 Temperature: 1.000000 Total energy: -436.203406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.203406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.628503 (E_RNA) where: Base-Base interactions energy: -289.040 where: short stacking energy: -145.415 Base-Backbone interact. energy: -0.738 local terms energy: -146.850136 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -37.523 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: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -427.910981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.910981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.983597 (E_RNA) where: Base-Base interactions energy: -291.343 where: short stacking energy: -138.996 Base-Backbone interact. energy: -0.174 local terms energy: -136.466252 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -42.910 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: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -395.112312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.112312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.165005 (E_RNA) where: Base-Base interactions energy: -272.153 where: short stacking energy: -123.289 Base-Backbone interact. energy: -0.227 local terms energy: -122.785262 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -349.990703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.990703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.075294 (E_RNA) where: Base-Base interactions energy: -239.425 where: short stacking energy: -109.850 Base-Backbone interact. energy: -1.207 local terms energy: -109.443244 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -24.643 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: 97 Temperature: 1.200000 Total energy: -278.681848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.681848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.792485 (E_RNA) where: Base-Base interactions energy: -172.915 where: short stacking energy: -67.282 Base-Backbone interact. energy: -0.513 local terms energy: -105.364543 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -19.470 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: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -263.178556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.178556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.357769 (E_RNA) where: Base-Base interactions energy: -165.404 where: short stacking energy: -77.214 Base-Backbone interact. energy: -0.222 local terms energy: -97.731793 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -11.454 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: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -265.851119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.851119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.923602 (E_RNA) where: Base-Base interactions energy: -174.872 where: short stacking energy: -62.843 Base-Backbone interact. energy: -0.559 local terms energy: -90.492973 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -2.594 tors. eta vs tors. theta energy: -17.119 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: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -254.309231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.309231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.993125 (E_RNA) where: Base-Base interactions energy: -164.298 where: short stacking energy: -68.749 Base-Backbone interact. energy: -1.426 local terms energy: -89.269274 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -10.798 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -453.475382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.475382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.475382 (E_RNA) where: Base-Base interactions energy: -313.995 where: short stacking energy: -140.280 Base-Backbone interact. energy: -0.082 local terms energy: -139.398460 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 0.000 (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: 98 Temperature: 0.950000 Total energy: -450.153674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.153674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.169697 (E_RNA) where: Base-Base interactions energy: -307.942 where: short stacking energy: -139.384 Base-Backbone interact. energy: 3.143 local terms energy: -145.371386 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -37.846 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -428.282365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.282365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.282365 (E_RNA) where: Base-Base interactions energy: -291.373 where: short stacking energy: -137.029 Base-Backbone interact. energy: -0.040 local terms energy: -136.868979 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -40.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -420.023423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.023423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.023423 (E_RNA) where: Base-Base interactions energy: -285.015 where: short stacking energy: -134.485 Base-Backbone interact. energy: -0.703 local terms energy: -134.305133 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -35.844 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: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -398.561275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.561275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.697873 (E_RNA) where: Base-Base interactions energy: -267.144 where: short stacking energy: -128.712 Base-Backbone interact. energy: -1.396 local terms energy: -130.157163 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -39.623 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: 98 Temperature: 1.150000 Total energy: -349.947801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.947801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.947801 (E_RNA) where: Base-Base interactions energy: -220.512 where: short stacking energy: -102.091 Base-Backbone interact. energy: -0.299 local terms energy: -129.136834 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -27.671 Dist. restrs. and SS energy: 0.000 (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: 98 Temperature: 1.200000 Total energy: -342.516410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.516410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.596794 (E_RNA) where: Base-Base interactions energy: -234.342 where: short stacking energy: -97.630 Base-Backbone interact. energy: -0.901 local terms energy: -107.354393 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -15.635 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: 98 Temperature: 1.250000 Total energy: -315.003336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.003336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.215575 (E_RNA) where: Base-Base interactions energy: -214.102 where: short stacking energy: -97.053 Base-Backbone interact. energy: -0.840 local terms energy: -100.273543 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -23.951 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -275.518026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.518026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.913181 (E_RNA) where: Base-Base interactions energy: -176.271 where: short stacking energy: -81.047 Base-Backbone interact. energy: -0.434 local terms energy: -99.208238 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -18.281 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -246.854004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.854004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.037566 (E_RNA) where: Base-Base interactions energy: -151.626 where: short stacking energy: -69.025 Base-Backbone interact. energy: -0.791 local terms energy: -94.620658 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -5.450 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -472.607941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.607941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.617717 (E_RNA) where: Base-Base interactions energy: -320.424 where: short stacking energy: -145.012 Base-Backbone interact. energy: 0.033 local terms energy: -152.226351 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -42.789 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: 99 Temperature: 0.950000 Total energy: -445.594774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.594774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.594774 (E_RNA) where: Base-Base interactions energy: -295.846 where: short stacking energy: -138.394 Base-Backbone interact. energy: -0.011 local terms energy: -149.737954 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -440.612113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.612113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.769127 (E_RNA) where: Base-Base interactions energy: -293.366 where: short stacking energy: -140.702 Base-Backbone interact. energy: -0.025 local terms energy: -147.377681 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -418.511189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.511189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.005508 (E_RNA) where: Base-Base interactions energy: -297.459 where: short stacking energy: -133.491 Base-Backbone interact. energy: -0.123 local terms energy: -121.423584 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -33.082 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: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -406.373921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.373921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.655969 (E_RNA) where: Base-Base interactions energy: -271.193 where: short stacking energy: -132.442 Base-Backbone interact. energy: -0.519 local terms energy: -134.943550 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -40.878 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: 99 Temperature: 1.150000 Total energy: -348.421902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.421902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.475837 (E_RNA) where: Base-Base interactions energy: -225.376 where: short stacking energy: -96.855 Base-Backbone interact. energy: -0.344 local terms energy: -122.755106 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -26.397 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -356.178075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.178075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.464608 (E_RNA) where: Base-Base interactions energy: -244.274 where: short stacking energy: -113.645 Base-Backbone interact. energy: -0.334 local terms energy: -111.855687 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -25.250 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -312.287423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.287423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.332412 (E_RNA) where: Base-Base interactions energy: -203.011 where: short stacking energy: -87.607 Base-Backbone interact. energy: -0.859 local terms energy: -108.462507 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -16.130 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -280.418913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.418913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.446508 (E_RNA) where: Base-Base interactions energy: -174.869 where: short stacking energy: -97.889 Base-Backbone interact. energy: -0.158 local terms energy: -105.419371 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -26.950 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: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -263.778344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.778344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.025810 (E_RNA) where: Base-Base interactions energy: -171.000 where: short stacking energy: -75.768 Base-Backbone interact. energy: -0.420 local terms energy: -92.605408 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -18.245 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -459.929117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.929117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.956091 (E_RNA) where: Base-Base interactions energy: -307.533 where: short stacking energy: -147.871 Base-Backbone interact. energy: -0.052 local terms energy: -152.371253 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -42.242 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -456.789394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.789394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.801528 (E_RNA) where: Base-Base interactions energy: -310.981 where: short stacking energy: -145.260 Base-Backbone interact. energy: -0.684 local terms energy: -145.137072 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -451.388645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.388645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.388645 (E_RNA) where: Base-Base interactions energy: -299.990 where: short stacking energy: -129.030 Base-Backbone interact. energy: -1.465 local terms energy: -149.933544 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 0.000 (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: 100 Temperature: 1.050000 Total energy: -416.972515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.972515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.102635 (E_RNA) where: Base-Base interactions energy: -282.176 where: short stacking energy: -124.939 Base-Backbone interact. energy: -0.191 local terms energy: -134.735633 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -31.403 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -401.404723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.404723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.765546 (E_RNA) where: Base-Base interactions energy: -266.317 where: short stacking energy: -128.466 Base-Backbone interact. energy: -0.121 local terms energy: -135.327820 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -399.056661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.056661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.111591 (E_RNA) where: Base-Base interactions energy: -274.989 where: short stacking energy: -123.854 Base-Backbone interact. energy: -0.004 local terms energy: -124.119099 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -38.800 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: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -374.004273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.004273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.079652 (E_RNA) where: Base-Base interactions energy: -238.519 where: short stacking energy: -116.901 Base-Backbone interact. energy: 0.153 local terms energy: -135.713866 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -302.992158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.992158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.007161 (E_RNA) where: Base-Base interactions energy: -191.096 where: short stacking energy: -81.672 Base-Backbone interact. energy: -0.159 local terms energy: -111.752656 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -19.604 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: 100 Temperature: 1.300000 Total energy: -255.556588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.556588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.578145 (E_RNA) where: Base-Base interactions energy: -155.906 where: short stacking energy: -65.620 Base-Backbone interact. energy: 1.035 local terms energy: -100.707091 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -13.599 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -22.083 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -282.548705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.548705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.620204 (E_RNA) where: Base-Base interactions energy: -182.940 where: short stacking energy: -76.509 Base-Backbone interact. energy: -0.207 local terms energy: -99.473248 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -16.544 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -461.499734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.499734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.560381 (E_RNA) where: Base-Base interactions energy: -307.067 where: short stacking energy: -144.137 Base-Backbone interact. energy: -0.678 local terms energy: -153.815074 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -44.494 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: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -448.089527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.089527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.108626 (E_RNA) where: Base-Base interactions energy: -303.177 where: short stacking energy: -129.593 Base-Backbone interact. energy: -1.210 local terms energy: -143.721258 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -38.260 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: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -423.315341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.315341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.355777 (E_RNA) where: Base-Base interactions energy: -281.102 where: short stacking energy: -134.206 Base-Backbone interact. energy: -0.003 local terms energy: -142.250031 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -42.101 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: 101 Temperature: 1.050000 Total energy: -404.436681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.436681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.545866 (E_RNA) where: Base-Base interactions energy: -263.890 where: short stacking energy: -127.693 Base-Backbone interact. energy: -0.002 local terms energy: -140.653612 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -386.428898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.428898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.833045 (E_RNA) where: Base-Base interactions energy: -259.949 where: short stacking energy: -118.449 Base-Backbone interact. energy: -0.573 local terms energy: -126.311745 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -34.775 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -354.687332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.687332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.706574 (E_RNA) where: Base-Base interactions energy: -243.766 where: short stacking energy: -124.429 Base-Backbone interact. energy: -0.136 local terms energy: -110.804119 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -29.984 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: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -346.573385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.573385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.656232 (E_RNA) where: Base-Base interactions energy: -220.596 where: short stacking energy: -104.145 Base-Backbone interact. energy: -0.119 local terms energy: -125.941286 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -25.987 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: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -346.076719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.076719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.271588 (E_RNA) where: Base-Base interactions energy: -230.092 where: short stacking energy: -119.854 Base-Backbone interact. energy: -0.194 local terms energy: -115.985186 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -28.654 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -275.392562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.392562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.474347 (E_RNA) where: Base-Base interactions energy: -173.163 where: short stacking energy: -85.298 Base-Backbone interact. energy: -0.464 local terms energy: -101.846972 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -21.153 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: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -281.803718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.803718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.887391 (E_RNA) where: Base-Base interactions energy: -178.763 where: short stacking energy: -82.197 Base-Backbone interact. energy: -0.405 local terms energy: -102.719043 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -22.491 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: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -452.750035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.750035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.088135 (E_RNA) where: Base-Base interactions energy: -306.885 where: short stacking energy: -137.749 Base-Backbone interact. energy: -0.337 local terms energy: -145.865693 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -42.193 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: 102 Temperature: 0.950000 Total energy: -437.742418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.742418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.742418 (E_RNA) where: Base-Base interactions energy: -294.059 where: short stacking energy: -131.589 Base-Backbone interact. energy: -0.691 local terms energy: -142.992186 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -33.132 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: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -411.980838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.980838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.982878 (E_RNA) where: Base-Base interactions energy: -282.799 where: short stacking energy: -127.577 Base-Backbone interact. energy: -0.055 local terms energy: -129.128487 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -34.245 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: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -420.929970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.929970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.960042 (E_RNA) where: Base-Base interactions energy: -278.680 where: short stacking energy: -134.518 Base-Backbone interact. energy: -0.191 local terms energy: -142.088922 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -38.089 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: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -384.397716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.397716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.428634 (E_RNA) where: Base-Base interactions energy: -261.268 where: short stacking energy: -120.294 Base-Backbone interact. energy: -0.561 local terms energy: -122.598788 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -31.869 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: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -370.227622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.227622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.298201 (E_RNA) where: Base-Base interactions energy: -253.806 where: short stacking energy: -85.477 Base-Backbone interact. energy: -1.624 local terms energy: -114.868384 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -17.636 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -347.654361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.654361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.674163 (E_RNA) where: Base-Base interactions energy: -231.519 where: short stacking energy: -107.236 Base-Backbone interact. energy: 1.286 local terms energy: -117.441309 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -28.177 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -359.863264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.863264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.892522 (E_RNA) where: Base-Base interactions energy: -245.321 where: short stacking energy: -119.663 Base-Backbone interact. energy: -0.912 local terms energy: -113.659369 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -34.528 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: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -279.250601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.250601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.265512 (E_RNA) where: Base-Base interactions energy: -181.661 where: short stacking energy: -84.105 Base-Backbone interact. energy: 0.805 local terms energy: -98.409918 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -10.023 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -22.111 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: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -246.762423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.762423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.762423 (E_RNA) where: Base-Base interactions energy: -153.289 where: short stacking energy: -84.989 Base-Backbone interact. energy: -0.301 local terms energy: -93.172465 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -14.251 Dist. restrs. and SS energy: 0.000 (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: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -459.006414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.006414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.021875 (E_RNA) where: Base-Base interactions energy: -309.350 where: short stacking energy: -144.931 Base-Backbone interact. energy: -0.372 local terms energy: -149.300159 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -40.086 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: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -431.504551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.504551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.520738 (E_RNA) where: Base-Base interactions energy: -296.114 where: short stacking energy: -118.832 Base-Backbone interact. energy: -0.447 local terms energy: -134.959736 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -31.496 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -435.669917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.669917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.740628 (E_RNA) where: Base-Base interactions energy: -301.188 where: short stacking energy: -135.282 Base-Backbone interact. energy: -0.719 local terms energy: -133.832805 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -35.002 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: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -412.675797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.675797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.775249 (E_RNA) where: Base-Base interactions energy: -283.421 where: short stacking energy: -135.606 Base-Backbone interact. energy: -0.898 local terms energy: -128.455740 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -40.091 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -353.803307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.803307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.206511 (E_RNA) where: Base-Base interactions energy: -243.923 where: short stacking energy: -115.513 Base-Backbone interact. energy: -0.129 local terms energy: -110.153928 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -21.623 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: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -419.061106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.061106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.234863 (E_RNA) where: Base-Base interactions energy: -282.664 where: short stacking energy: -134.820 Base-Backbone interact. energy: -0.171 local terms energy: -136.400307 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -35.310 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: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -340.533191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.533191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.630340 (E_RNA) where: Base-Base interactions energy: -226.192 where: short stacking energy: -98.897 Base-Backbone interact. energy: -0.027 local terms energy: -114.411685 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -26.604 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: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -376.550227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.550227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.586039 (E_RNA) where: Base-Base interactions energy: -256.359 where: short stacking energy: -116.271 Base-Backbone interact. energy: -0.556 local terms energy: -119.671293 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -30.138 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: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -275.708488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.708488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.708488 (E_RNA) where: Base-Base interactions energy: -169.714 where: short stacking energy: -96.166 Base-Backbone interact. energy: 0.068 local terms energy: -106.062568 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -18.835 Dist. restrs. and SS energy: 0.000 (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: 103 Temperature: 1.350000 Total energy: -231.165024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.165024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.358004 (E_RNA) where: Base-Base interactions energy: -135.772 where: short stacking energy: -63.573 Base-Backbone interact. energy: -0.494 local terms energy: -95.092030 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -9.322 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: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -450.457893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.457893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.658275 (E_RNA) where: Base-Base interactions energy: -308.470 where: short stacking energy: -139.223 Base-Backbone interact. energy: -1.683 local terms energy: -140.504729 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -462.773366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.773366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.778439 (E_RNA) where: Base-Base interactions energy: -313.187 where: short stacking energy: -146.191 Base-Backbone interact. energy: -0.256 local terms energy: -149.335399 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -40.696 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -430.197674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.197674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.379624 (E_RNA) where: Base-Base interactions energy: -291.981 where: short stacking energy: -122.564 Base-Backbone interact. energy: -1.097 local terms energy: -137.301573 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -39.193 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: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -436.535419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.535419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.553478 (E_RNA) where: Base-Base interactions energy: -287.852 where: short stacking energy: -141.407 Base-Backbone interact. energy: -0.141 local terms energy: -148.560893 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -41.126 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: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -408.911649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.911649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.025189 (E_RNA) where: Base-Base interactions energy: -276.875 where: short stacking energy: -134.993 Base-Backbone interact. energy: -0.004 local terms energy: -132.145819 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -42.127 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: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -363.400348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.400348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.625889 (E_RNA) where: Base-Base interactions energy: -249.550 where: short stacking energy: -100.037 Base-Backbone interact. energy: -1.511 local terms energy: -112.564969 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -23.514 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -328.993116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.993116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.026830 (E_RNA) where: Base-Base interactions energy: -217.550 where: short stacking energy: -109.706 Base-Backbone interact. energy: -0.118 local terms energy: -111.358228 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -24.353 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: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -311.931983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.931983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.126245 (E_RNA) where: Base-Base interactions energy: -201.035 where: short stacking energy: -97.056 Base-Backbone interact. energy: -0.196 local terms energy: -110.894571 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -21.975 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -240.625206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.625206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.689476 (E_RNA) where: Base-Base interactions energy: -141.736 where: short stacking energy: -61.614 Base-Backbone interact. energy: -0.191 local terms energy: -98.762352 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -14.141 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -246.704104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.704104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.727932 (E_RNA) where: Base-Base interactions energy: -147.528 where: short stacking energy: -78.314 Base-Backbone interact. energy: -1.330 local terms energy: -97.869668 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -14.051 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: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -448.078862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.078862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.118197 (E_RNA) where: Base-Base interactions energy: -309.348 where: short stacking energy: -130.629 Base-Backbone interact. energy: -0.681 local terms energy: -138.088887 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -42.709 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -453.075268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.075268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.095906 (E_RNA) where: Base-Base interactions energy: -311.655 where: short stacking energy: -146.301 Base-Backbone interact. energy: -0.761 local terms energy: -140.679901 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -43.287 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: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -448.219773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.219773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.334061 (E_RNA) where: Base-Base interactions energy: -301.903 where: short stacking energy: -151.237 Base-Backbone interact. energy: -0.009 local terms energy: -146.421781 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -41.977 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: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -429.425274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.425274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.529528 (E_RNA) where: Base-Base interactions energy: -286.605 where: short stacking energy: -138.233 Base-Backbone interact. energy: -0.098 local terms energy: -142.826313 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -45.998 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: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -415.175486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.175486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.200778 (E_RNA) where: Base-Base interactions energy: -291.555 where: short stacking energy: -132.351 Base-Backbone interact. energy: -0.475 local terms energy: -123.170914 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -37.144 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: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -351.486102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.486102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.615176 (E_RNA) where: Base-Base interactions energy: -244.908 where: short stacking energy: -108.543 Base-Backbone interact. energy: -0.360 local terms energy: -106.346695 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -25.233 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: 105 Temperature: 1.200000 Total energy: -369.378555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.378555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.402224 (E_RNA) where: Base-Base interactions energy: -245.815 where: short stacking energy: -99.165 Base-Backbone interact. energy: 0.388 local terms energy: -123.975007 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -29.996 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: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -298.782493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.782493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.783359 (E_RNA) where: Base-Base interactions energy: -196.493 where: short stacking energy: -90.527 Base-Backbone interact. energy: -0.840 local terms energy: -101.450286 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -18.457 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: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -249.790239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.790239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.981889 (E_RNA) where: Base-Base interactions energy: -147.776 where: short stacking energy: -81.021 Base-Backbone interact. energy: 1.952 local terms energy: -104.158046 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -15.871 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: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -281.675498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.675498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.741629 (E_RNA) where: Base-Base interactions energy: -183.123 where: short stacking energy: -90.233 Base-Backbone interact. energy: -0.106 local terms energy: -98.512383 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -15.722 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: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -464.481728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.481728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.483354 (E_RNA) where: Base-Base interactions energy: -312.478 where: short stacking energy: -144.987 Base-Backbone interact. energy: 0.722 local terms energy: -152.727927 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -440.914580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.914580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.982353 (E_RNA) where: Base-Base interactions energy: -296.388 where: short stacking energy: -132.898 Base-Backbone interact. energy: -0.024 local terms energy: -144.570888 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -38.594 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: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -431.323283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.323283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.468828 (E_RNA) where: Base-Base interactions energy: -290.814 where: short stacking energy: -136.287 Base-Backbone interact. energy: -0.014 local terms energy: -140.640277 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -42.545 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -423.552538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.552538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.600537 (E_RNA) where: Base-Base interactions energy: -295.726 where: short stacking energy: -134.313 Base-Backbone interact. energy: -0.063 local terms energy: -127.811079 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -417.605610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.605610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.888496 (E_RNA) where: Base-Base interactions energy: -274.224 where: short stacking energy: -134.869 Base-Backbone interact. energy: -0.110 local terms energy: -143.554965 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -349.369218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.369218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.675696 (E_RNA) where: Base-Base interactions energy: -240.166 where: short stacking energy: -117.113 Base-Backbone interact. energy: -0.371 local terms energy: -109.138434 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -24.120 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: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -328.042171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.042171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.199745 (E_RNA) where: Base-Base interactions energy: -217.714 where: short stacking energy: -106.365 Base-Backbone interact. energy: -0.045 local terms energy: -110.440645 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -32.194 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -271.863567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.863567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.981207 (E_RNA) where: Base-Base interactions energy: -175.919 where: short stacking energy: -83.383 Base-Backbone interact. energy: -0.653 local terms energy: -95.408780 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -13.648 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: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -233.771108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.771108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.783355 (E_RNA) where: Base-Base interactions energy: -139.666 where: short stacking energy: -61.134 Base-Backbone interact. energy: -0.286 local terms energy: -93.831577 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -11.659 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -232.162976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.162976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.162976 (E_RNA) where: Base-Base interactions energy: -135.187 where: short stacking energy: -66.287 Base-Backbone interact. energy: -0.693 local terms energy: -96.283077 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -6.545 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: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -470.169630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.169630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.171794 (E_RNA) where: Base-Base interactions energy: -317.790 where: short stacking energy: -149.780 Base-Backbone interact. energy: 0.935 local terms energy: -153.316902 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -437.796733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.796733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.828521 (E_RNA) where: Base-Base interactions energy: -293.758 where: short stacking energy: -130.156 Base-Backbone interact. energy: -0.247 local terms energy: -143.823634 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -36.927 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: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -444.062070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.062070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.158765 (E_RNA) where: Base-Base interactions energy: -299.516 where: short stacking energy: -140.482 Base-Backbone interact. energy: -0.070 local terms energy: -144.572528 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -41.334 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: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -428.467399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.467399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.504770 (E_RNA) where: Base-Base interactions energy: -298.680 where: short stacking energy: -120.301 Base-Backbone interact. energy: -1.621 local terms energy: -128.203510 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -31.224 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -427.786897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.786897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.860228 (E_RNA) where: Base-Base interactions energy: -293.997 where: short stacking energy: -133.171 Base-Backbone interact. energy: -0.030 local terms energy: -133.832393 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -38.968 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: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -333.433680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.433680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.562343 (E_RNA) where: Base-Base interactions energy: -224.016 where: short stacking energy: -106.574 Base-Backbone interact. energy: 0.285 local terms energy: -109.831673 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -23.266 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: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -325.180500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.180500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.307624 (E_RNA) where: Base-Base interactions energy: -216.423 where: short stacking energy: -99.543 Base-Backbone interact. energy: -1.307 local terms energy: -107.577658 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -7.990 tors. eta vs tors. theta energy: -24.268 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: 107 Temperature: 1.250000 Total energy: -328.857894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.857894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.857894 (E_RNA) where: Base-Base interactions energy: -208.410 where: short stacking energy: -99.823 Base-Backbone interact. energy: -1.024 local terms energy: -119.423783 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -23.726 Dist. restrs. and SS energy: 0.000 (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: 107 Temperature: 1.300000 Total energy: -265.581279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.581279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.736981 (E_RNA) where: Base-Base interactions energy: -162.674 where: short stacking energy: -85.446 Base-Backbone interact. energy: -1.505 local terms energy: -101.558138 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -17.201 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: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -235.987857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.987857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.056566 (E_RNA) where: Base-Base interactions energy: -142.084 where: short stacking energy: -62.737 Base-Backbone interact. energy: -0.307 local terms energy: -93.665253 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -9.772 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: 108 Temperature: 0.900000 Total energy: -456.851263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.851263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.867791 (E_RNA) where: Base-Base interactions energy: -305.535 where: short stacking energy: -141.027 Base-Backbone interact. energy: -0.222 local terms energy: -151.110521 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -41.528 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: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -452.851172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.851172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.851172 (E_RNA) where: Base-Base interactions energy: -309.163 where: short stacking energy: -151.327 Base-Backbone interact. energy: -1.388 local terms energy: -142.299520 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.000 (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: 108 Temperature: 1.000000 Total energy: -437.256181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.256181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.260043 (E_RNA) where: Base-Base interactions energy: -291.486 where: short stacking energy: -129.006 Base-Backbone interact. energy: -0.049 local terms energy: -145.724502 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -35.698 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -429.827435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.827435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.043136 (E_RNA) where: Base-Base interactions energy: -293.412 where: short stacking energy: -131.719 Base-Backbone interact. energy: 0.883 local terms energy: -137.513466 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -40.358 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: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -407.068554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.068554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.124846 (E_RNA) where: Base-Base interactions energy: -286.479 where: short stacking energy: -127.003 Base-Backbone interact. energy: -0.284 local terms energy: -120.362308 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -372.444195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.444195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.494339 (E_RNA) where: Base-Base interactions energy: -253.159 where: short stacking energy: -106.275 Base-Backbone interact. energy: -0.530 local terms energy: -118.805592 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -24.339 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -330.033331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.033331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.033331 (E_RNA) where: Base-Base interactions energy: -231.285 where: short stacking energy: -114.815 Base-Backbone interact. energy: -0.408 local terms energy: -98.340136 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -23.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -313.430725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.430725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.511865 (E_RNA) where: Base-Base interactions energy: -215.651 where: short stacking energy: -98.719 Base-Backbone interact. energy: -0.327 local terms energy: -97.533360 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -17.403 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: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -250.394929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.394929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.501041 (E_RNA) where: Base-Base interactions energy: -162.043 where: short stacking energy: -71.230 Base-Backbone interact. energy: -0.226 local terms energy: -88.231957 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -8.292 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: 108 Temperature: 1.350000 Total energy: -232.619194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.619194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.676224 (E_RNA) where: Base-Base interactions energy: -137.630 where: short stacking energy: -65.165 Base-Backbone interact. energy: 1.239 local terms energy: -96.285918 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -12.445 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: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -449.759932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.759932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.759932 (E_RNA) where: Base-Base interactions energy: -303.001 where: short stacking energy: -143.346 Base-Backbone interact. energy: 1.665 local terms energy: -148.424327 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -40.825 Dist. restrs. and SS energy: 0.000 (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: 109 Temperature: 0.950000 Total energy: -460.433029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.433029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.569256 (E_RNA) where: Base-Base interactions energy: -311.085 where: short stacking energy: -146.264 Base-Backbone interact. energy: -0.707 local terms energy: -148.777350 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -435.294143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.294143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.297351 (E_RNA) where: Base-Base interactions energy: -298.389 where: short stacking energy: -140.293 Base-Backbone interact. energy: 0.305 local terms energy: -137.214234 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -39.144 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: 109 Temperature: 1.050000 Total energy: -411.049342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.049342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.092468 (E_RNA) where: Base-Base interactions energy: -275.247 where: short stacking energy: -140.441 Base-Backbone interact. energy: -0.519 local terms energy: -135.326353 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -41.629 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: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -397.445476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.445476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.518614 (E_RNA) where: Base-Base interactions energy: -264.506 where: short stacking energy: -125.116 Base-Backbone interact. energy: -0.035 local terms energy: -132.977854 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -37.181 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: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -394.607816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.607816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.607816 (E_RNA) where: Base-Base interactions energy: -268.827 where: short stacking energy: -118.930 Base-Backbone interact. energy: -0.778 local terms energy: -125.002585 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -31.224 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: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -368.671022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.671022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.107869 (E_RNA) where: Base-Base interactions energy: -244.986 where: short stacking energy: -107.288 Base-Backbone interact. energy: 0.068 local terms energy: -125.188984 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -28.201 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -242.405729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.405729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.415391 (E_RNA) where: Base-Base interactions energy: -150.502 where: short stacking energy: -79.122 Base-Backbone interact. energy: -0.629 local terms energy: -91.284675 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -6.397 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: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -265.403832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.403832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.644273 (E_RNA) where: Base-Base interactions energy: -155.452 where: short stacking energy: -79.595 Base-Backbone interact. energy: -0.295 local terms energy: -109.897537 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -22.252 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: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -232.835920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.835920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.144964 (E_RNA) where: Base-Base interactions energy: -132.634 where: short stacking energy: -61.453 Base-Backbone interact. energy: 0.446 local terms energy: -100.957303 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -5.779 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: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -454.869439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.869439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.997171 (E_RNA) where: Base-Base interactions energy: -303.556 where: short stacking energy: -143.923 Base-Backbone interact. energy: -0.240 local terms energy: -151.200652 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -43.675 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -446.046341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.046341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.138069 (E_RNA) where: Base-Base interactions energy: -302.168 where: short stacking energy: -140.593 Base-Backbone interact. energy: -0.233 local terms energy: -143.737092 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -39.020 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: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -436.283548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.283548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.521206 (E_RNA) where: Base-Base interactions energy: -296.840 where: short stacking energy: -128.459 Base-Backbone interact. energy: -0.106 local terms energy: -139.575342 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -405.890063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.890063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.890063 (E_RNA) where: Base-Base interactions energy: -277.398 where: short stacking energy: -122.650 Base-Backbone interact. energy: -0.466 local terms energy: -128.026462 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -33.981 Dist. restrs. and SS energy: 0.000 (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: 110 Temperature: 1.100000 Total energy: -418.056913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.056913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.069078 (E_RNA) where: Base-Base interactions energy: -272.986 where: short stacking energy: -137.011 Base-Backbone interact. energy: 0.551 local terms energy: -145.634177 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -46.089 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: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -385.742167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.742167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.978479 (E_RNA) where: Base-Base interactions energy: -256.274 where: short stacking energy: -113.527 Base-Backbone interact. energy: -0.111 local terms energy: -129.592643 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -26.891 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -368.552691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.552691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.081011 (E_RNA) where: Base-Base interactions energy: -251.870 where: short stacking energy: -103.814 Base-Backbone interact. energy: -0.243 local terms energy: -116.967268 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -27.946 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: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -247.673997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.673997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.742618 (E_RNA) where: Base-Base interactions energy: -142.004 where: short stacking energy: -78.551 Base-Backbone interact. energy: -0.118 local terms energy: -105.620195 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -17.295 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -275.322578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.322578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.447322 (E_RNA) where: Base-Base interactions energy: -179.533 where: short stacking energy: -93.022 Base-Backbone interact. energy: 0.479 local terms energy: -96.392634 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -18.827 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: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -241.193052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.193052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.478742 (E_RNA) where: Base-Base interactions energy: -142.314 where: short stacking energy: -72.846 Base-Backbone interact. energy: -0.504 local terms energy: -98.660397 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -8.752 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -458.442145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.442145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.456337 (E_RNA) where: Base-Base interactions energy: -312.095 where: short stacking energy: -144.123 Base-Backbone interact. energy: -0.075 local terms energy: -146.286351 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -42.924 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: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -449.035419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.035419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.053457 (E_RNA) where: Base-Base interactions energy: -310.149 where: short stacking energy: -143.769 Base-Backbone interact. energy: 0.829 local terms energy: -141.733460 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 2.018 (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: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -448.558101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.558101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.610099 (E_RNA) where: Base-Base interactions energy: -306.700 where: short stacking energy: -154.761 Base-Backbone interact. energy: -0.143 local terms energy: -141.767471 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -42.587 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: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -427.628689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.628689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.672144 (E_RNA) where: Base-Base interactions energy: -287.638 where: short stacking energy: -125.757 Base-Backbone interact. energy: -0.261 local terms energy: -139.773091 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -35.953 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: 111 Temperature: 1.100000 Total energy: -394.564095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.564095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.647830 (E_RNA) where: Base-Base interactions energy: -267.686 where: short stacking energy: -127.740 Base-Backbone interact. energy: -0.004 local terms energy: -126.957129 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -37.290 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: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -383.666427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.666427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.692625 (E_RNA) where: Base-Base interactions energy: -279.154 where: short stacking energy: -115.674 Base-Backbone interact. energy: -0.242 local terms energy: -104.295874 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -28.459 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -387.028994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.028994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.144303 (E_RNA) where: Base-Base interactions energy: -258.402 where: short stacking energy: -115.858 Base-Backbone interact. energy: -0.211 local terms energy: -128.531659 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -30.910 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: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -287.455120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.455120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.631216 (E_RNA) where: Base-Base interactions energy: -191.829 where: short stacking energy: -93.378 Base-Backbone interact. energy: -0.361 local terms energy: -95.441597 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -18.999 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -236.966204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.966204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.076148 (E_RNA) where: Base-Base interactions energy: -140.157 where: short stacking energy: -74.077 Base-Backbone interact. energy: -0.385 local terms energy: -96.533961 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -12.980 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: 111 Temperature: 1.350000 Total energy: -244.699849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.699849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.767265 (E_RNA) where: Base-Base interactions energy: -150.281 where: short stacking energy: -79.065 Base-Backbone interact. energy: -0.667 local terms energy: -93.819894 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -16.708 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: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -452.545121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.545121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.565170 (E_RNA) where: Base-Base interactions energy: -304.866 where: short stacking energy: -141.379 Base-Backbone interact. energy: -0.677 local terms energy: -147.021505 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -43.955 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -451.757642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.757642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.850150 (E_RNA) where: Base-Base interactions energy: -309.086 where: short stacking energy: -138.373 Base-Backbone interact. energy: -0.203 local terms energy: -142.561556 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -41.005 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: 112 Temperature: 1.000000 Total energy: -443.793563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.793563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.857806 (E_RNA) where: Base-Base interactions energy: -305.513 where: short stacking energy: -129.670 Base-Backbone interact. energy: -0.769 local terms energy: -137.575856 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -42.503 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -429.759944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.759944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.759944 (E_RNA) where: Base-Base interactions energy: -293.313 where: short stacking energy: -135.603 Base-Backbone interact. energy: -0.137 local terms energy: -136.310154 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -41.170 Dist. restrs. and SS energy: 0.000 (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: 112 Temperature: 1.100000 Total energy: -392.451645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.451645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.948126 (E_RNA) where: Base-Base interactions energy: -265.489 where: short stacking energy: -117.766 Base-Backbone interact. energy: -1.444 local terms energy: -126.015321 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -28.975 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -379.104835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.104835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.203773 (E_RNA) where: Base-Base interactions energy: -257.114 where: short stacking energy: -117.291 Base-Backbone interact. energy: -0.232 local terms energy: -121.857913 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -34.539 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -389.679432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.679432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.680087 (E_RNA) where: Base-Base interactions energy: -264.678 where: short stacking energy: -125.264 Base-Backbone interact. energy: -0.178 local terms energy: -124.823341 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -35.557 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: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -308.337328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.337328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.519762 (E_RNA) where: Base-Base interactions energy: -202.046 where: short stacking energy: -93.410 Base-Backbone interact. energy: -0.699 local terms energy: -105.774352 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -18.197 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -235.918138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.918138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.065031 (E_RNA) where: Base-Base interactions energy: -125.547 where: short stacking energy: -61.665 Base-Backbone interact. energy: -0.092 local terms energy: -110.426034 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -10.593 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: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -228.148072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.148072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.351545 (E_RNA) where: Base-Base interactions energy: -146.074 where: short stacking energy: -74.304 Base-Backbone interact. energy: -0.223 local terms energy: -82.055012 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -7.628 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -456.518610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.518610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.523501 (E_RNA) where: Base-Base interactions energy: -305.765 where: short stacking energy: -144.914 Base-Backbone interact. energy: -0.039 local terms energy: -150.719415 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -42.671 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: 113 Temperature: 0.950000 Total energy: -457.286954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.286954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.504027 (E_RNA) where: Base-Base interactions energy: -303.118 where: short stacking energy: -138.948 Base-Backbone interact. energy: -0.405 local terms energy: -153.980364 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -43.802 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: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -451.659172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.659172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.709171 (E_RNA) where: Base-Base interactions energy: -308.001 where: short stacking energy: -149.649 Base-Backbone interact. energy: -0.002 local terms energy: -143.706011 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -45.720 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: 113 Temperature: 1.050000 Total energy: -423.237096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.237096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.475808 (E_RNA) where: Base-Base interactions energy: -281.286 where: short stacking energy: -133.102 Base-Backbone interact. energy: 2.379 local terms energy: -144.568746 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -43.357 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -407.972210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.972210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.015120 (E_RNA) where: Base-Base interactions energy: -288.020 where: short stacking energy: -117.146 Base-Backbone interact. energy: -1.027 local terms energy: -118.967574 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -28.621 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: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -387.471870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.471870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.538185 (E_RNA) where: Base-Base interactions energy: -269.826 where: short stacking energy: -112.680 Base-Backbone interact. energy: -0.313 local terms energy: -117.398437 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -25.204 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: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -382.718092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.718092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.864718 (E_RNA) where: Base-Base interactions energy: -257.940 where: short stacking energy: -120.883 Base-Backbone interact. energy: -1.384 local terms energy: -123.540647 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -34.577 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: 113 Temperature: 1.250000 Total energy: -331.396734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.396734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.532226 (E_RNA) where: Base-Base interactions energy: -214.595 where: short stacking energy: -102.349 Base-Backbone interact. energy: -1.022 local terms energy: -115.915654 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -26.669 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: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -252.774675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.774675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.808315 (E_RNA) where: Base-Base interactions energy: -153.710 where: short stacking energy: -83.095 Base-Backbone interact. energy: -0.209 local terms energy: -98.889353 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -15.062 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -227.181434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.181434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.272147 (E_RNA) where: Base-Base interactions energy: -136.915 where: short stacking energy: -72.802 Base-Backbone interact. energy: -0.803 local terms energy: -89.553859 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -10.223 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -454.992937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.992937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.236810 (E_RNA) where: Base-Base interactions energy: -310.350 where: short stacking energy: -141.991 Base-Backbone interact. energy: -0.243 local terms energy: -144.644346 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -45.385 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -447.850603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.850603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.922464 (E_RNA) where: Base-Base interactions energy: -302.099 where: short stacking energy: -134.514 Base-Backbone interact. energy: -0.551 local terms energy: -145.271754 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -439.491115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.491115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.530707 (E_RNA) where: Base-Base interactions energy: -301.588 where: short stacking energy: -135.117 Base-Backbone interact. energy: -0.784 local terms energy: -137.158794 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -42.459 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: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -411.919066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.919066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.921969 (E_RNA) where: Base-Base interactions energy: -282.377 where: short stacking energy: -120.014 Base-Backbone interact. energy: -0.116 local terms energy: -129.429103 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -425.281452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.281452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.283433 (E_RNA) where: Base-Base interactions energy: -292.764 where: short stacking energy: -135.148 Base-Backbone interact. energy: -0.072 local terms energy: -132.447357 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -39.777 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: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -402.756139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.756139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.106783 (E_RNA) where: Base-Base interactions energy: -271.175 where: short stacking energy: -126.056 Base-Backbone interact. energy: -0.583 local terms energy: -131.349468 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -378.899442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.899442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.150906 (E_RNA) where: Base-Base interactions energy: -250.788 where: short stacking energy: -112.089 Base-Backbone interact. energy: -0.957 local terms energy: -127.405313 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -30.822 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -307.352736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.352736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.394221 (E_RNA) where: Base-Base interactions energy: -196.062 where: short stacking energy: -102.479 Base-Backbone interact. energy: -0.058 local terms energy: -111.274516 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -22.264 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: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -277.613508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.613508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.717632 (E_RNA) where: Base-Base interactions energy: -181.808 where: short stacking energy: -88.582 Base-Backbone interact. energy: 1.815 local terms energy: -97.724040 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -17.446 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -234.682934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.682934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.725047 (E_RNA) where: Base-Base interactions energy: -139.207 where: short stacking energy: -69.455 Base-Backbone interact. energy: -1.671 local terms energy: -93.847512 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -6.069 tors. eta vs tors. theta energy: -10.305 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -452.605341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.605341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.631177 (E_RNA) where: Base-Base interactions energy: -304.207 where: short stacking energy: -146.998 Base-Backbone interact. energy: -0.054 local terms energy: -148.370134 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -43.379 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: 115 Temperature: 0.950000 Total energy: -455.982572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.982572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.994621 (E_RNA) where: Base-Base interactions energy: -319.968 where: short stacking energy: -139.131 Base-Backbone interact. energy: -0.353 local terms energy: -135.673845 where: bonds (distance) C4'-P energy: -12.365 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -39.455 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: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -439.002546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.002546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.008137 (E_RNA) where: Base-Base interactions energy: -302.141 where: short stacking energy: -138.101 Base-Backbone interact. energy: -0.304 local terms energy: -136.562379 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -429.772419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.772419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.855193 (E_RNA) where: Base-Base interactions energy: -293.741 where: short stacking energy: -134.855 Base-Backbone interact. energy: -1.591 local terms energy: -134.523648 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -40.582 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -411.579445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.579445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.600408 (E_RNA) where: Base-Base interactions energy: -286.609 where: short stacking energy: -123.236 Base-Backbone interact. energy: -0.234 local terms energy: -124.757195 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -33.687 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -387.953895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.953895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.138775 (E_RNA) where: Base-Base interactions energy: -256.546 where: short stacking energy: -129.314 Base-Backbone interact. energy: -0.346 local terms energy: -131.246230 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -403.367470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.367470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.367470 (E_RNA) where: Base-Base interactions energy: -273.709 where: short stacking energy: -119.582 Base-Backbone interact. energy: -0.058 local terms energy: -129.600290 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 0.000 (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: 115 Temperature: 1.250000 Total energy: -317.336855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.336855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.408111 (E_RNA) where: Base-Base interactions energy: -193.572 where: short stacking energy: -98.205 Base-Backbone interact. energy: -0.803 local terms energy: -123.033064 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -25.853 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: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -302.407150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.407150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.618944 (E_RNA) where: Base-Base interactions energy: -192.394 where: short stacking energy: -85.119 Base-Backbone interact. energy: -0.362 local terms energy: -109.862618 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -16.694 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: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -229.615134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.615134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.652658 (E_RNA) where: Base-Base interactions energy: -139.665 where: short stacking energy: -73.260 Base-Backbone interact. energy: -0.492 local terms energy: -89.495105 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -10.919 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: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -459.022119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.022119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.057994 (E_RNA) where: Base-Base interactions energy: -319.298 where: short stacking energy: -139.194 Base-Backbone interact. energy: -0.029 local terms energy: -139.731166 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -35.316 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: 116 Temperature: 0.950000 Total energy: -445.902744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.902744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.913919 (E_RNA) where: Base-Base interactions energy: -294.068 where: short stacking energy: -136.120 Base-Backbone interact. energy: -0.214 local terms energy: -151.632081 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -42.222 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: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -444.240058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.240058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.258053 (E_RNA) where: Base-Base interactions energy: -303.484 where: short stacking energy: -133.797 Base-Backbone interact. energy: -1.121 local terms energy: -139.653877 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -38.343 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: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -424.725890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.725890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.905285 (E_RNA) where: Base-Base interactions energy: -289.151 where: short stacking energy: -123.055 Base-Backbone interact. energy: 0.008 local terms energy: -135.761367 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -34.712 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: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -423.904186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.904186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.210738 (E_RNA) where: Base-Base interactions energy: -298.762 where: short stacking energy: -125.649 Base-Backbone interact. energy: 0.313 local terms energy: -125.762509 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -31.938 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -385.429499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.429499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.429499 (E_RNA) where: Base-Base interactions energy: -252.677 where: short stacking energy: -114.645 Base-Backbone interact. energy: 0.624 local terms energy: -133.376261 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -32.724 Dist. restrs. and SS energy: 0.000 (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: 116 Temperature: 1.200000 Total energy: -381.473740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.473740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.477621 (E_RNA) where: Base-Base interactions energy: -267.089 where: short stacking energy: -118.846 Base-Backbone interact. energy: -0.221 local terms energy: -114.168259 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -30.958 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -283.826633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.826633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.915679 (E_RNA) where: Base-Base interactions energy: -167.477 where: short stacking energy: -68.256 Base-Backbone interact. energy: -0.206 local terms energy: -116.232490 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -20.189 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -267.180514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.180514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.464123 (E_RNA) where: Base-Base interactions energy: -162.909 where: short stacking energy: -86.109 Base-Backbone interact. energy: -0.526 local terms energy: -104.029112 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -17.494 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -238.151601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.151601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.179368 (E_RNA) where: Base-Base interactions energy: -146.984 where: short stacking energy: -68.762 Base-Backbone interact. energy: -1.660 local terms energy: -89.535285 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -11.478 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -9.999 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: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -448.344268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.344268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.353411 (E_RNA) where: Base-Base interactions energy: -306.788 where: short stacking energy: -129.812 Base-Backbone interact. energy: 0.064 local terms energy: -141.629846 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -467.712346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.712346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.926270 (E_RNA) where: Base-Base interactions energy: -309.242 where: short stacking energy: -141.098 Base-Backbone interact. energy: -0.002 local terms energy: -158.682913 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -43.526 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -440.370963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.370963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.512662 (E_RNA) where: Base-Base interactions energy: -304.519 where: short stacking energy: -134.439 Base-Backbone interact. energy: -0.950 local terms energy: -135.044232 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -35.880 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: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -426.808713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.808713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.808713 (E_RNA) where: Base-Base interactions energy: -283.694 where: short stacking energy: -128.682 Base-Backbone interact. energy: -1.238 local terms energy: -141.877486 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 0.000 (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: 117 Temperature: 1.100000 Total energy: -384.008809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.008809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.014414 (E_RNA) where: Base-Base interactions energy: -266.546 where: short stacking energy: -119.511 Base-Backbone interact. energy: -0.210 local terms energy: -117.258505 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -33.126 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: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -389.107355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.107355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.512621 (E_RNA) where: Base-Base interactions energy: -257.433 where: short stacking energy: -118.269 Base-Backbone interact. energy: -0.850 local terms energy: -131.230319 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -32.569 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: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -376.361647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.361647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.415866 (E_RNA) where: Base-Base interactions energy: -255.918 where: short stacking energy: -119.184 Base-Backbone interact. energy: -0.011 local terms energy: -120.487457 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -35.084 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: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -298.071869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.071869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.211669 (E_RNA) where: Base-Base interactions energy: -182.615 where: short stacking energy: -98.880 Base-Backbone interact. energy: -0.209 local terms energy: -115.387425 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -25.147 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: 117 Temperature: 1.300000 Total energy: -261.867552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.867552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.957811 (E_RNA) where: Base-Base interactions energy: -159.630 where: short stacking energy: -88.628 Base-Backbone interact. energy: 0.157 local terms energy: -102.485142 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -17.724 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: 117 Temperature: 1.350000 Total energy: -258.604876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.604876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.758115 (E_RNA) where: Base-Base interactions energy: -159.064 where: short stacking energy: -79.427 Base-Backbone interact. energy: -0.895 local terms energy: -98.799498 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -17.441 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: 118 Temperature: 0.900000 Total energy: -452.728814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.728814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.728814 (E_RNA) where: Base-Base interactions energy: -307.421 where: short stacking energy: -143.543 Base-Backbone interact. energy: -0.097 local terms energy: -145.211232 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 0.000 (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: 118 Temperature: 0.950000 Total energy: -429.022368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.022368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.122816 (E_RNA) where: Base-Base interactions energy: -291.220 where: short stacking energy: -134.051 Base-Backbone interact. energy: -0.359 local terms energy: -137.543292 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -37.475 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: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -434.746162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.746162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.756401 (E_RNA) where: Base-Base interactions energy: -311.095 where: short stacking energy: -132.123 Base-Backbone interact. energy: -0.183 local terms energy: -123.478443 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -38.186 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: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -427.680556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.680556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.702437 (E_RNA) where: Base-Base interactions energy: -283.713 where: short stacking energy: -130.581 Base-Backbone interact. energy: -0.001 local terms energy: -143.988619 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -39.056 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: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -375.297108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.297108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.307504 (E_RNA) where: Base-Base interactions energy: -237.601 where: short stacking energy: -123.589 Base-Backbone interact. energy: -0.452 local terms energy: -137.254537 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -35.067 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: 118 Temperature: 1.150000 Total energy: -367.160628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.160628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.221873 (E_RNA) where: Base-Base interactions energy: -251.972 where: short stacking energy: -107.951 Base-Backbone interact. energy: -1.307 local terms energy: -113.942450 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -27.385 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: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -354.966844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.966844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.987122 (E_RNA) where: Base-Base interactions energy: -233.911 where: short stacking energy: -99.672 Base-Backbone interact. energy: -1.127 local terms energy: -119.948865 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -25.798 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -286.070874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.070874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.181645 (E_RNA) where: Base-Base interactions energy: -170.163 where: short stacking energy: -88.355 Base-Backbone interact. energy: -0.228 local terms energy: -115.790735 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -21.331 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -232.835832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.835832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.977667 (E_RNA) where: Base-Base interactions energy: -140.932 where: short stacking energy: -69.264 Base-Backbone interact. energy: -0.308 local terms energy: -91.738193 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -14.173 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: 118 Temperature: 1.350000 Total energy: -243.432831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.432831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.794132 (E_RNA) where: Base-Base interactions energy: -142.937 where: short stacking energy: -79.372 Base-Backbone interact. energy: -1.308 local terms energy: -99.549307 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -15.049 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -453.375348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.375348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.435648 (E_RNA) where: Base-Base interactions energy: -317.736 where: short stacking energy: -141.717 Base-Backbone interact. energy: -0.645 local terms energy: -135.055109 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -41.261 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: 119 Temperature: 0.950000 Total energy: -447.838515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.838515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.116938 (E_RNA) where: Base-Base interactions energy: -304.378 where: short stacking energy: -140.887 Base-Backbone interact. energy: -0.955 local terms energy: -142.784388 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -38.889 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: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -426.408074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.408074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.645218 (E_RNA) where: Base-Base interactions energy: -287.731 where: short stacking energy: -132.737 Base-Backbone interact. energy: -0.438 local terms energy: -138.477007 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -430.129698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.129698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.025071 (E_RNA) where: Base-Base interactions energy: -293.990 where: short stacking energy: -126.448 Base-Backbone interact. energy: -0.266 local terms energy: -137.768455 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 1.895 (S_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: 119 Temperature: 1.100000 Total energy: -365.439049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.439049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.485231 (E_RNA) where: Base-Base interactions energy: -242.632 where: short stacking energy: -120.434 Base-Backbone interact. energy: -0.699 local terms energy: -122.153819 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -32.093 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: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -385.350509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.350509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.431412 (E_RNA) where: Base-Base interactions energy: -261.042 where: short stacking energy: -128.153 Base-Backbone interact. energy: -0.523 local terms energy: -123.866761 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -34.026 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: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -357.020338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.020338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.185981 (E_RNA) where: Base-Base interactions energy: -248.396 where: short stacking energy: -104.312 Base-Backbone interact. energy: -0.061 local terms energy: -108.729017 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -19.501 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -284.746115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.746115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.748162 (E_RNA) where: Base-Base interactions energy: -178.829 where: short stacking energy: -91.820 Base-Backbone interact. energy: -1.180 local terms energy: -104.739635 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -17.718 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -262.188894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.188894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.300027 (E_RNA) where: Base-Base interactions energy: -171.313 where: short stacking energy: -74.281 Base-Backbone interact. energy: -0.107 local terms energy: -90.880281 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -16.532 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: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -247.193119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.193119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.569133 (E_RNA) where: Base-Base interactions energy: -148.619 where: short stacking energy: -82.213 Base-Backbone interact. energy: 1.280 local terms energy: -100.229448 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -20.357 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: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -452.731413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.731413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.732064 (E_RNA) where: Base-Base interactions energy: -312.050 where: short stacking energy: -137.744 Base-Backbone interact. energy: -0.891 local terms energy: -139.791625 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -452.105066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.105066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.222431 (E_RNA) where: Base-Base interactions energy: -308.299 where: short stacking energy: -142.370 Base-Backbone interact. energy: -0.921 local terms energy: -143.002392 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -439.724321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.724321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.449165 (E_RNA) where: Base-Base interactions energy: -300.181 where: short stacking energy: -124.725 Base-Backbone interact. energy: -0.576 local terms energy: -140.692758 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -431.672694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.672694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.547247 (E_RNA) where: Base-Base interactions energy: -293.419 where: short stacking energy: -133.392 Base-Backbone interact. energy: -0.345 local terms energy: -138.783434 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -403.346648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.346648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.357031 (E_RNA) where: Base-Base interactions energy: -268.210 where: short stacking energy: -115.774 Base-Backbone interact. energy: -0.993 local terms energy: -134.154174 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -32.515 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: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -348.034332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.034332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.230579 (E_RNA) where: Base-Base interactions energy: -231.943 where: short stacking energy: -110.238 Base-Backbone interact. energy: -0.101 local terms energy: -116.187378 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -21.717 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: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -357.897922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.897922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.962477 (E_RNA) where: Base-Base interactions energy: -244.738 where: short stacking energy: -108.489 Base-Backbone interact. energy: 0.051 local terms energy: -113.275918 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -28.076 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: 120 Temperature: 1.250000 Total energy: -254.709678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.709678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.943798 (E_RNA) where: Base-Base interactions energy: -173.403 where: short stacking energy: -90.737 Base-Backbone interact. energy: -0.084 local terms energy: -81.456246 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -10.857 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: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -247.905832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.905832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.964587 (E_RNA) where: Base-Base interactions energy: -154.321 where: short stacking energy: -70.202 Base-Backbone interact. energy: -0.853 local terms energy: -92.790278 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -8.480 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: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -264.992349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.992349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.112765 (E_RNA) where: Base-Base interactions energy: -166.764 where: short stacking energy: -79.130 Base-Backbone interact. energy: 0.852 local terms energy: -99.200888 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -14.820 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: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -450.772671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.772671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.773234 (E_RNA) where: Base-Base interactions energy: -305.264 where: short stacking energy: -134.896 Base-Backbone interact. energy: -1.122 local terms energy: -144.387180 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -39.886 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -455.339464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.339464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.250699 (E_RNA) where: Base-Base interactions energy: -305.995 where: short stacking energy: -135.321 Base-Backbone interact. energy: -1.028 local terms energy: -150.227759 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -42.111 Dist. restrs. and SS energy: 1.911 (S_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: -429.181612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.181612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.342493 (E_RNA) where: Base-Base interactions energy: -298.068 where: short stacking energy: -125.781 Base-Backbone interact. energy: 0.044 local terms energy: -131.318421 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -37.008 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: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -427.915693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.915693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.915693 (E_RNA) where: Base-Base interactions energy: -298.678 where: short stacking energy: -133.918 Base-Backbone interact. energy: -0.868 local terms energy: -128.369674 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -32.101 Dist. restrs. and SS energy: 0.000 (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: 121 Temperature: 1.100000 Total energy: -386.377006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.377006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.428778 (E_RNA) where: Base-Base interactions energy: -260.435 where: short stacking energy: -132.541 Base-Backbone interact. energy: -0.592 local terms energy: -125.402176 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -37.681 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: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -335.223959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.223959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.255964 (E_RNA) where: Base-Base interactions energy: -224.958 where: short stacking energy: -93.960 Base-Backbone interact. energy: -1.301 local terms energy: -108.997117 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -23.112 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: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -341.955315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.955315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.041593 (E_RNA) where: Base-Base interactions energy: -225.066 where: short stacking energy: -106.591 Base-Backbone interact. energy: -0.012 local terms energy: -116.963312 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -23.692 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: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -304.668171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.668171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.862380 (E_RNA) where: Base-Base interactions energy: -187.758 where: short stacking energy: -101.061 Base-Backbone interact. energy: -0.179 local terms energy: -116.925665 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -21.716 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: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -239.150906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.150906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.556522 (E_RNA) where: Base-Base interactions energy: -138.647 where: short stacking energy: -77.632 Base-Backbone interact. energy: -0.171 local terms energy: -100.739054 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -13.706 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -261.323940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.323940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.552128 (E_RNA) where: Base-Base interactions energy: -168.785 where: short stacking energy: -78.525 Base-Backbone interact. energy: -0.283 local terms energy: -92.484027 where: bonds (distance) C4'-P energy: -10.349 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -17.841 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: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -451.613653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.613653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.718220 (E_RNA) where: Base-Base interactions energy: -310.374 where: short stacking energy: -140.756 Base-Backbone interact. energy: -0.268 local terms energy: -143.076625 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -445.607805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.607805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.680470 (E_RNA) where: Base-Base interactions energy: -305.176 where: short stacking energy: -140.396 Base-Backbone interact. energy: -0.179 local terms energy: -140.325831 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -43.269 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -444.432842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.432842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.538401 (E_RNA) where: Base-Base interactions energy: -301.451 where: short stacking energy: -143.738 Base-Backbone interact. energy: -0.356 local terms energy: -142.732137 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -41.975 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -430.622113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.622113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.740228 (E_RNA) where: Base-Base interactions energy: -285.105 where: short stacking energy: -123.111 Base-Backbone interact. energy: -0.961 local terms energy: -144.673728 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -395.793385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.793385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.846673 (E_RNA) where: Base-Base interactions energy: -261.699 where: short stacking energy: -126.359 Base-Backbone interact. energy: -0.285 local terms energy: -133.862849 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -31.008 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: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -380.411106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.411106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.612152 (E_RNA) where: Base-Base interactions energy: -256.376 where: short stacking energy: -110.447 Base-Backbone interact. energy: -0.185 local terms energy: -124.051613 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -32.877 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: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -342.276176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.276176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.296968 (E_RNA) where: Base-Base interactions energy: -224.147 where: short stacking energy: -111.722 Base-Backbone interact. energy: -0.845 local terms energy: -117.304556 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -28.988 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: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -291.190341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.190341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.259774 (E_RNA) where: Base-Base interactions energy: -188.746 where: short stacking energy: -89.330 Base-Backbone interact. energy: 2.762 local terms energy: -105.276014 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -19.531 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -244.229576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.229576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.239287 (E_RNA) where: Base-Base interactions energy: -147.938 where: short stacking energy: -63.714 Base-Backbone interact. energy: 2.011 local terms energy: -98.312754 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -7.951 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -232.241199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.241199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.362272 (E_RNA) where: Base-Base interactions energy: -149.311 where: short stacking energy: -64.440 Base-Backbone interact. energy: 1.302 local terms energy: -84.353636 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -10.426 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -8.701 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: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -462.743154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.743154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.135881 (E_RNA) where: Base-Base interactions energy: -325.276 where: short stacking energy: -149.743 Base-Backbone interact. energy: -0.607 local terms energy: -137.253166 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -462.250885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.250885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.318393 (E_RNA) where: Base-Base interactions energy: -317.752 where: short stacking energy: -144.169 Base-Backbone interact. energy: -0.077 local terms energy: -144.488853 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -45.888 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -441.192685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.192685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.256806 (E_RNA) where: Base-Base interactions energy: -299.804 where: short stacking energy: -152.285 Base-Backbone interact. energy: -0.611 local terms energy: -140.842224 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -41.514 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: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -443.054825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.054825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.054825 (E_RNA) where: Base-Base interactions energy: -305.329 where: short stacking energy: -138.818 Base-Backbone interact. energy: -0.840 local terms energy: -136.885733 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -376.195144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.195144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.359379 (E_RNA) where: Base-Base interactions energy: -242.969 where: short stacking energy: -126.212 Base-Backbone interact. energy: -0.183 local terms energy: -133.207429 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -36.575 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -408.605349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.605349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.652877 (E_RNA) where: Base-Base interactions energy: -293.393 where: short stacking energy: -125.666 Base-Backbone interact. energy: -0.504 local terms energy: -114.755406 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -338.670754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.670754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.685383 (E_RNA) where: Base-Base interactions energy: -231.578 where: short stacking energy: -106.519 Base-Backbone interact. energy: -0.018 local terms energy: -107.089034 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -23.472 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: 123 Temperature: 1.250000 Total energy: -312.470161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.470161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.629184 (E_RNA) where: Base-Base interactions energy: -195.896 where: short stacking energy: -102.054 Base-Backbone interact. energy: -0.768 local terms energy: -115.964367 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -24.047 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: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -257.426555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.426555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.451884 (E_RNA) where: Base-Base interactions energy: -156.406 where: short stacking energy: -82.804 Base-Backbone interact. energy: 0.442 local terms energy: -101.487998 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -20.650 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: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -248.128205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.128205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.237731 (E_RNA) where: Base-Base interactions energy: -156.663 where: short stacking energy: -73.002 Base-Backbone interact. energy: 0.870 local terms energy: -92.444535 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -14.683 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -452.308145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.308145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.351166 (E_RNA) where: Base-Base interactions energy: -308.671 where: short stacking energy: -143.335 Base-Backbone interact. energy: -0.211 local terms energy: -143.468877 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -40.825 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: 124 Temperature: 0.950000 Total energy: -456.018452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.018452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.060138 (E_RNA) where: Base-Base interactions energy: -312.363 where: short stacking energy: -157.589 Base-Backbone interact. energy: -0.612 local terms energy: -143.085299 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -43.523 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -435.646469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.646469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.649534 (E_RNA) where: Base-Base interactions energy: -293.296 where: short stacking energy: -126.044 Base-Backbone interact. energy: -0.903 local terms energy: -141.450534 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -33.376 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: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -431.019640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.019640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.078740 (E_RNA) where: Base-Base interactions energy: -289.552 where: short stacking energy: -136.692 Base-Backbone interact. energy: -0.011 local terms energy: -141.515445 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -42.862 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: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -405.816360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.816360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.950424 (E_RNA) where: Base-Base interactions energy: -269.698 where: short stacking energy: -129.503 Base-Backbone interact. energy: 0.755 local terms energy: -137.007256 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -34.465 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: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -371.936408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.936408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.989252 (E_RNA) where: Base-Base interactions energy: -252.378 where: short stacking energy: -120.571 Base-Backbone interact. energy: -0.374 local terms energy: -119.237626 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -31.614 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: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -350.125968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.125968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.151015 (E_RNA) where: Base-Base interactions energy: -245.633 where: short stacking energy: -112.702 Base-Backbone interact. energy: -1.082 local terms energy: -103.436447 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -7.388 tors. eta vs tors. theta energy: -27.200 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -336.074383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.074383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.267939 (E_RNA) where: Base-Base interactions energy: -214.200 where: short stacking energy: -102.907 Base-Backbone interact. energy: 0.785 local terms energy: -122.853871 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -29.836 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: 124 Temperature: 1.300000 Total energy: -268.941201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.941201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.958712 (E_RNA) where: Base-Base interactions energy: -163.638 where: short stacking energy: -71.223 Base-Backbone interact. energy: -0.139 local terms energy: -105.182268 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -17.577 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: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -267.256287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.256287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.375481 (E_RNA) where: Base-Base interactions energy: -160.033 where: short stacking energy: -87.460 Base-Backbone interact. energy: -0.912 local terms energy: -106.430425 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -16.533 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: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -441.822701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.822701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.822701 (E_RNA) where: Base-Base interactions energy: -300.397 where: short stacking energy: -127.321 Base-Backbone interact. energy: -0.143 local terms energy: -141.282168 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -37.393 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: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -462.255000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.255000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.477622 (E_RNA) where: Base-Base interactions energy: -314.329 where: short stacking energy: -144.864 Base-Backbone interact. energy: -0.112 local terms energy: -148.036371 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -44.983 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: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -433.982221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.982221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.982221 (E_RNA) where: Base-Base interactions energy: -294.316 where: short stacking energy: -125.116 Base-Backbone interact. energy: -1.039 local terms energy: -138.627008 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -433.884281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.884281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.017815 (E_RNA) where: Base-Base interactions energy: -298.626 where: short stacking energy: -136.985 Base-Backbone interact. energy: -0.103 local terms energy: -135.287954 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -44.626 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: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -409.504918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.504918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.575057 (E_RNA) where: Base-Base interactions energy: -273.415 where: short stacking energy: -121.699 Base-Backbone interact. energy: -0.675 local terms energy: -135.485189 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -31.235 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: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -378.601614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.601614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.717393 (E_RNA) where: Base-Base interactions energy: -263.169 where: short stacking energy: -113.926 Base-Backbone interact. energy: -2.547 local terms energy: -113.002084 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -30.547 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -358.358898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.358898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.469599 (E_RNA) where: Base-Base interactions energy: -233.922 where: short stacking energy: -102.735 Base-Backbone interact. energy: -0.122 local terms energy: -124.425340 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -29.378 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: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -337.124693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.124693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.178424 (E_RNA) where: Base-Base interactions energy: -221.833 where: short stacking energy: -89.472 Base-Backbone interact. energy: -0.447 local terms energy: -114.898186 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -23.004 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: 125 Temperature: 1.300000 Total energy: -278.994394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.994394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.067676 (E_RNA) where: Base-Base interactions energy: -177.892 where: short stacking energy: -87.527 Base-Backbone interact. energy: -0.512 local terms energy: -100.663004 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -17.082 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -258.511766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.511766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.022884 (E_RNA) where: Base-Base interactions energy: -160.758 where: short stacking energy: -78.776 Base-Backbone interact. energy: -1.121 local terms energy: -97.144367 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -12.681 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -460.169565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.169565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.250187 (E_RNA) where: Base-Base interactions energy: -312.576 where: short stacking energy: -150.663 Base-Backbone interact. energy: -0.011 local terms energy: -147.664016 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -431.540844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.540844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.540844 (E_RNA) where: Base-Base interactions energy: -301.865 where: short stacking energy: -133.349 Base-Backbone interact. energy: 0.589 local terms energy: -130.265466 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -34.463 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: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -443.569898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.569898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.581994 (E_RNA) where: Base-Base interactions energy: -307.137 where: short stacking energy: -137.336 Base-Backbone interact. energy: -0.324 local terms energy: -136.120681 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -35.098 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: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -426.829234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.829234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.869976 (E_RNA) where: Base-Base interactions energy: -282.467 where: short stacking energy: -138.541 Base-Backbone interact. energy: 0.211 local terms energy: -144.614043 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -44.629 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: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -406.248700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.248700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.275004 (E_RNA) where: Base-Base interactions energy: -278.991 where: short stacking energy: -133.934 Base-Backbone interact. energy: -0.013 local terms energy: -127.271212 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -338.075836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.075836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.180643 (E_RNA) where: Base-Base interactions energy: -227.907 where: short stacking energy: -98.327 Base-Backbone interact. energy: -0.297 local terms energy: -109.976596 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -24.617 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -391.431780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.431780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.581117 (E_RNA) where: Base-Base interactions energy: -268.137 where: short stacking energy: -122.786 Base-Backbone interact. energy: -0.067 local terms energy: -123.377470 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -300.210062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.210062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.332593 (E_RNA) where: Base-Base interactions energy: -208.307 where: short stacking energy: -83.618 Base-Backbone interact. energy: -0.726 local terms energy: -91.299183 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -11.451 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: 126 Temperature: 1.300000 Total energy: -244.089069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.089069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.101916 (E_RNA) where: Base-Base interactions energy: -147.828 where: short stacking energy: -74.705 Base-Backbone interact. energy: -0.024 local terms energy: -96.249604 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -11.792 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: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -247.337085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.337085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.401991 (E_RNA) where: Base-Base interactions energy: -156.710 where: short stacking energy: -69.293 Base-Backbone interact. energy: -0.612 local terms energy: -90.080063 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -9.762 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: 127 Temperature: 0.900000 Total energy: -450.815515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.815515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.962746 (E_RNA) where: Base-Base interactions energy: -311.488 where: short stacking energy: -139.307 Base-Backbone interact. energy: -0.362 local terms energy: -139.112794 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -41.046 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: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -458.264249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.264249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.306722 (E_RNA) where: Base-Base interactions energy: -317.950 where: short stacking energy: -145.893 Base-Backbone interact. energy: -0.692 local terms energy: -139.664063 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -432.026066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.026066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.065923 (E_RNA) where: Base-Base interactions energy: -300.214 where: short stacking energy: -126.815 Base-Backbone interact. energy: -0.273 local terms energy: -131.579477 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -32.988 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: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -407.888979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.888979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.959909 (E_RNA) where: Base-Base interactions energy: -282.095 where: short stacking energy: -104.233 Base-Backbone interact. energy: -0.801 local terms energy: -125.064073 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -22.042 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: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -416.166313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.166313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.226340 (E_RNA) where: Base-Base interactions energy: -287.047 where: short stacking energy: -134.690 Base-Backbone interact. energy: -0.042 local terms energy: -129.137607 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -31.637 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -400.778196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.778196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.841735 (E_RNA) where: Base-Base interactions energy: -279.046 where: short stacking energy: -113.477 Base-Backbone interact. energy: -0.062 local terms energy: -121.733088 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -349.086816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.086816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.381955 (E_RNA) where: Base-Base interactions energy: -239.002 where: short stacking energy: -120.132 Base-Backbone interact. energy: -0.466 local terms energy: -109.914081 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -29.314 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -315.329413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.329413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.395110 (E_RNA) where: Base-Base interactions energy: -221.449 where: short stacking energy: -84.969 Base-Backbone interact. energy: -0.878 local terms energy: -93.067398 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -9.559 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: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -260.631797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.631797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.853003 (E_RNA) where: Base-Base interactions energy: -155.849 where: short stacking energy: -81.486 Base-Backbone interact. energy: 0.627 local terms energy: -105.631266 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -14.549 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -259.932540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.932540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.265606 (E_RNA) where: Base-Base interactions energy: -173.858 where: short stacking energy: -84.430 Base-Backbone interact. energy: -1.049 local terms energy: -85.358829 where: bonds (distance) C4'-P energy: -13.707 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -18.787 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -459.451977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.451977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.462180 (E_RNA) where: Base-Base interactions energy: -315.868 where: short stacking energy: -139.188 Base-Backbone interact. energy: -0.042 local terms energy: -143.552287 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -42.021 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: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -451.219213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.219213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.229457 (E_RNA) where: Base-Base interactions energy: -314.348 where: short stacking energy: -145.388 Base-Backbone interact. energy: -0.313 local terms energy: -136.568686 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -431.738789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.738789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.842394 (E_RNA) where: Base-Base interactions energy: -293.634 where: short stacking energy: -132.619 Base-Backbone interact. energy: -0.006 local terms energy: -138.202918 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -38.473 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: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -431.203532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.203532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.203532 (E_RNA) where: Base-Base interactions energy: -298.734 where: short stacking energy: -130.374 Base-Backbone interact. energy: 0.074 local terms energy: -132.543855 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -29.678 Dist. restrs. and SS energy: 0.000 (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: 128 Temperature: 1.100000 Total energy: -410.178482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.178482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.219203 (E_RNA) where: Base-Base interactions energy: -292.607 where: short stacking energy: -129.325 Base-Backbone interact. energy: -0.344 local terms energy: -117.268142 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -28.563 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: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -423.538428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.538428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.597552 (E_RNA) where: Base-Base interactions energy: -291.917 where: short stacking energy: -131.742 Base-Backbone interact. energy: -0.076 local terms energy: -131.604273 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -40.003 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: 128 Temperature: 1.200000 Total energy: -346.038370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.038370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.040337 (E_RNA) where: Base-Base interactions energy: -225.720 where: short stacking energy: -107.212 Base-Backbone interact. energy: -0.165 local terms energy: -120.155789 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -26.620 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: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -345.743069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.743069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.743069 (E_RNA) where: Base-Base interactions energy: -235.555 where: short stacking energy: -98.063 Base-Backbone interact. energy: -0.334 local terms energy: -109.853686 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -22.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -253.834562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.834562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.910102 (E_RNA) where: Base-Base interactions energy: -175.264 where: short stacking energy: -80.905 Base-Backbone interact. energy: -0.767 local terms energy: -77.879748 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -7.917 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -255.574974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.574974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.762576 (E_RNA) where: Base-Base interactions energy: -156.940 where: short stacking energy: -74.295 Base-Backbone interact. energy: -0.276 local terms energy: -98.546809 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -16.166 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: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -458.779704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.779704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.779704 (E_RNA) where: Base-Base interactions energy: -314.926 where: short stacking energy: -140.621 Base-Backbone interact. energy: -0.145 local terms energy: -143.708889 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -43.189 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: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -442.590102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.590102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.652047 (E_RNA) where: Base-Base interactions energy: -299.225 where: short stacking energy: -130.554 Base-Backbone interact. energy: -0.559 local terms energy: -142.867363 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -436.658799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.658799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.715624 (E_RNA) where: Base-Base interactions energy: -302.694 where: short stacking energy: -132.214 Base-Backbone interact. energy: -0.255 local terms energy: -133.767235 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -35.217 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -412.312615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.312615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.327335 (E_RNA) where: Base-Base interactions energy: -282.101 where: short stacking energy: -124.259 Base-Backbone interact. energy: -0.322 local terms energy: -129.903782 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -27.649 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -415.246333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.246333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.306093 (E_RNA) where: Base-Base interactions energy: -282.622 where: short stacking energy: -115.694 Base-Backbone interact. energy: -0.176 local terms energy: -132.507705 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -33.002 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: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -404.969915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.969915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.974654 (E_RNA) where: Base-Base interactions energy: -274.635 where: short stacking energy: -129.956 Base-Backbone interact. energy: -0.660 local terms energy: -129.679804 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -37.036 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: 129 Temperature: 1.200000 Total energy: -335.027127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.027127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.175322 (E_RNA) where: Base-Base interactions energy: -210.090 where: short stacking energy: -107.383 Base-Backbone interact. energy: -0.315 local terms energy: -124.770286 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -30.021 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -341.036129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.036129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.070935 (E_RNA) where: Base-Base interactions energy: -240.988 where: short stacking energy: -115.550 Base-Backbone interact. energy: 0.391 local terms energy: -100.473724 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -22.283 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: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -246.340156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.340156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.468983 (E_RNA) where: Base-Base interactions energy: -147.812 where: short stacking energy: -81.705 Base-Backbone interact. energy: 0.911 local terms energy: -99.567821 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -11.110 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: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -237.434217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.434217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.458819 (E_RNA) where: Base-Base interactions energy: -147.058 where: short stacking energy: -68.894 Base-Backbone interact. energy: -0.666 local terms energy: -89.734923 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -7.132 tors. eta vs tors. theta energy: -12.397 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: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -464.650094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.650094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.742291 (E_RNA) where: Base-Base interactions energy: -312.255 where: short stacking energy: -151.259 Base-Backbone interact. energy: -0.069 local terms energy: -152.418393 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -42.638 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: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -439.222331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.222331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.228720 (E_RNA) where: Base-Base interactions energy: -298.975 where: short stacking energy: -136.352 Base-Backbone interact. energy: -0.966 local terms energy: -139.287852 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -43.507 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: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -449.956367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.956367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.670980 (E_RNA) where: Base-Base interactions energy: -310.422 where: short stacking energy: -127.625 Base-Backbone interact. energy: -1.145 local terms energy: -140.104608 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -422.725502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.725502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.274620 (E_RNA) where: Base-Base interactions energy: -288.882 where: short stacking energy: -131.260 Base-Backbone interact. energy: -0.349 local terms energy: -134.043900 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -40.799 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -397.764913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.764913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.764913 (E_RNA) where: Base-Base interactions energy: -266.756 where: short stacking energy: -116.528 Base-Backbone interact. energy: -0.198 local terms energy: -130.811282 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -32.295 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: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -387.802025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.802025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.887501 (E_RNA) where: Base-Base interactions energy: -265.287 where: short stacking energy: -109.164 Base-Backbone interact. energy: -0.578 local terms energy: -122.022648 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -29.693 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: 130 Temperature: 1.200000 Total energy: -389.685282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.685282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.946981 (E_RNA) where: Base-Base interactions energy: -256.642 where: short stacking energy: -119.075 Base-Backbone interact. energy: -2.662 local terms energy: -130.642421 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -31.581 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -313.903108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.903108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.082282 (E_RNA) where: Base-Base interactions energy: -208.352 where: short stacking energy: -101.856 Base-Backbone interact. energy: -0.432 local terms energy: -105.299053 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -18.777 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: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -246.397839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.397839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.496544 (E_RNA) where: Base-Base interactions energy: -149.239 where: short stacking energy: -71.333 Base-Backbone interact. energy: -1.881 local terms energy: -95.376908 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -12.227 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -13.339 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: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -246.990114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.990114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.137599 (E_RNA) where: Base-Base interactions energy: -158.076 where: short stacking energy: -78.087 Base-Backbone interact. energy: -0.211 local terms energy: -88.851376 where: bonds (distance) C4'-P energy: -9.223 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -15.330 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: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -453.978017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.978017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.000523 (E_RNA) where: Base-Base interactions energy: -312.661 where: short stacking energy: -136.343 Base-Backbone interact. energy: -1.243 local terms energy: -140.096687 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -41.091 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -446.888012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.888012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.208513 (E_RNA) where: Base-Base interactions energy: -311.286 where: short stacking energy: -135.447 Base-Backbone interact. energy: -0.014 local terms energy: -135.908592 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -36.298 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: 131 Temperature: 1.000000 Total energy: -427.686431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.686431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.729601 (E_RNA) where: Base-Base interactions energy: -289.352 where: short stacking energy: -133.783 Base-Backbone interact. energy: -0.418 local terms energy: -137.959674 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -35.148 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: 131 Temperature: 1.050000 Total energy: -399.880607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.880607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.039355 (E_RNA) where: Base-Base interactions energy: -256.937 where: short stacking energy: -125.993 Base-Backbone interact. energy: 1.834 local terms energy: -144.936142 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -427.999548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.999548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.166082 (E_RNA) where: Base-Base interactions energy: -285.003 where: short stacking energy: -120.937 Base-Backbone interact. energy: -0.180 local terms energy: -142.982694 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -40.269 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: 131 Temperature: 1.150000 Total energy: -394.933357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.933357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.987434 (E_RNA) where: Base-Base interactions energy: -265.273 where: short stacking energy: -117.772 Base-Backbone interact. energy: 0.682 local terms energy: -130.396975 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -34.272 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: 131 Temperature: 1.200000 Total energy: -404.434518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.434518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.528594 (E_RNA) where: Base-Base interactions energy: -275.501 where: short stacking energy: -121.641 Base-Backbone interact. energy: -0.491 local terms energy: -128.536628 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -34.219 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -300.183569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.183569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.183569 (E_RNA) where: Base-Base interactions energy: -186.250 where: short stacking energy: -84.342 Base-Backbone interact. energy: -1.311 local terms energy: -112.622797 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -23.042 Dist. restrs. and SS energy: 0.000 (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: 131 Temperature: 1.300000 Total energy: -248.125457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.125457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.336666 (E_RNA) where: Base-Base interactions energy: -169.895 where: short stacking energy: -87.789 Base-Backbone interact. energy: -0.063 local terms energy: -78.377826 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -10.744 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: -14.249 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: 131 Temperature: 1.350000 Total energy: -238.023314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.023314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.186810 (E_RNA) where: Base-Base interactions energy: -156.708 where: short stacking energy: -75.912 Base-Backbone interact. energy: 2.739 local terms energy: -84.217995 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -0.836 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -468.254551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.254551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.459611 (E_RNA) where: Base-Base interactions energy: -315.027 where: short stacking energy: -148.609 Base-Backbone interact. energy: -1.264 local terms energy: -152.168600 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -451.396626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.396626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.750359 (E_RNA) where: Base-Base interactions energy: -313.144 where: short stacking energy: -131.958 Base-Backbone interact. energy: -1.080 local terms energy: -137.526503 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -425.721603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.721603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.929870 (E_RNA) where: Base-Base interactions energy: -289.511 where: short stacking energy: -126.689 Base-Backbone interact. energy: 0.218 local terms energy: -136.636879 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -33.974 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: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -408.109695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.109695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.616691 (E_RNA) where: Base-Base interactions energy: -274.586 where: short stacking energy: -131.509 Base-Backbone interact. energy: -1.101 local terms energy: -132.929923 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -35.116 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: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -392.277839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.277839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.377728 (E_RNA) where: Base-Base interactions energy: -271.690 where: short stacking energy: -122.902 Base-Backbone interact. energy: -0.724 local terms energy: -119.963863 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -31.723 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -405.159629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.159629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.448018 (E_RNA) where: Base-Base interactions energy: -272.895 where: short stacking energy: -122.618 Base-Backbone interact. energy: -0.270 local terms energy: -132.283344 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -36.395 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: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -381.646811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.646811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.664600 (E_RNA) where: Base-Base interactions energy: -269.685 where: short stacking energy: -117.769 Base-Backbone interact. energy: -0.096 local terms energy: -111.884107 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -30.887 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -245.496928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.496928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.496928 (E_RNA) where: Base-Base interactions energy: -153.157 where: short stacking energy: -87.685 Base-Backbone interact. energy: 0.744 local terms energy: -93.084275 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -3.759 tors. eta vs tors. theta energy: -20.439 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: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -266.017966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.017966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.155956 (E_RNA) where: Base-Base interactions energy: -159.924 where: short stacking energy: -83.603 Base-Backbone interact. energy: 1.330 local terms energy: -107.561784 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -14.149 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -252.209482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.209482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.714385 (E_RNA) where: Base-Base interactions energy: -149.988 where: short stacking energy: -70.754 Base-Backbone interact. energy: -0.838 local terms energy: -101.888751 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -17.384 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -459.148557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.148557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.148557 (E_RNA) where: Base-Base interactions energy: -313.248 where: short stacking energy: -141.122 Base-Backbone interact. energy: -0.498 local terms energy: -145.403119 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 0.000 (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: 133 Temperature: 0.950000 Total energy: -435.259740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.259740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.313327 (E_RNA) where: Base-Base interactions energy: -294.023 where: short stacking energy: -124.606 Base-Backbone interact. energy: 0.219 local terms energy: -141.509862 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -35.683 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: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -444.907467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.907467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.938274 (E_RNA) where: Base-Base interactions energy: -300.173 where: short stacking energy: -137.173 Base-Backbone interact. energy: -1.568 local terms energy: -143.197966 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -43.687 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -409.927152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.927152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.026866 (E_RNA) where: Base-Base interactions energy: -281.487 where: short stacking energy: -133.076 Base-Backbone interact. energy: -1.277 local terms energy: -127.262709 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -33.929 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: 133 Temperature: 1.100000 Total energy: -413.257985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.257985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.315054 (E_RNA) where: Base-Base interactions energy: -273.890 where: short stacking energy: -131.605 Base-Backbone interact. energy: -0.002 local terms energy: -139.422525 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -411.087411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.087411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.186587 (E_RNA) where: Base-Base interactions energy: -275.414 where: short stacking energy: -127.129 Base-Backbone interact. energy: -0.365 local terms energy: -135.407235 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -38.665 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -343.938444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.938444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.994929 (E_RNA) where: Base-Base interactions energy: -231.070 where: short stacking energy: -111.097 Base-Backbone interact. energy: -0.132 local terms energy: -112.793507 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -29.030 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -294.933642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.933642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.983205 (E_RNA) where: Base-Base interactions energy: -194.975 where: short stacking energy: -83.429 Base-Backbone interact. energy: -0.573 local terms energy: -99.435475 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -16.578 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: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -254.265304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.265304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.309259 (E_RNA) where: Base-Base interactions energy: -150.021 where: short stacking energy: -78.319 Base-Backbone interact. energy: -0.337 local terms energy: -103.951791 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -15.249 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: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -242.061577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.061577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.167195 (E_RNA) where: Base-Base interactions energy: -150.063 where: short stacking energy: -82.253 Base-Backbone interact. energy: -0.858 local terms energy: -91.246481 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -10.788 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -464.125880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.125880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.207973 (E_RNA) where: Base-Base interactions energy: -318.011 where: short stacking energy: -145.337 Base-Backbone interact. energy: -0.029 local terms energy: -146.167124 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -41.866 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: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -444.112057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.112057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.248096 (E_RNA) where: Base-Base interactions energy: -295.839 where: short stacking energy: -143.651 Base-Backbone interact. energy: -0.082 local terms energy: -148.327481 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -439.076234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.076234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.997803 (E_RNA) where: Base-Base interactions energy: -312.541 where: short stacking energy: -129.159 Base-Backbone interact. energy: -0.108 local terms energy: -128.348920 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -34.898 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -406.717931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.717931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.906650 (E_RNA) where: Base-Base interactions energy: -273.337 where: short stacking energy: -118.914 Base-Backbone interact. energy: 1.910 local terms energy: -135.479141 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -32.552 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: 134 Temperature: 1.100000 Total energy: -420.657108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.657108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.010070 (E_RNA) where: Base-Base interactions energy: -287.073 where: short stacking energy: -131.895 Base-Backbone interact. energy: -1.024 local terms energy: -133.913536 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -404.904759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.904759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.953600 (E_RNA) where: Base-Base interactions energy: -273.105 where: short stacking energy: -120.908 Base-Backbone interact. energy: -0.163 local terms energy: -131.685914 where: bonds (distance) C4'-P energy: -12.920 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -346.353612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.353612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.361277 (E_RNA) where: Base-Base interactions energy: -226.958 where: short stacking energy: -98.800 Base-Backbone interact. energy: -0.283 local terms energy: -119.119445 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -32.366 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -252.759339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.759339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.897971 (E_RNA) where: Base-Base interactions energy: -155.882 where: short stacking energy: -75.985 Base-Backbone interact. energy: -0.465 local terms energy: -96.551067 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -12.891 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -248.633147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.633147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.696262 (E_RNA) where: Base-Base interactions energy: -156.432 where: short stacking energy: -70.387 Base-Backbone interact. energy: -0.702 local terms energy: -91.563083 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -8.042 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -242.429213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.429213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.491870 (E_RNA) where: Base-Base interactions energy: -154.409 where: short stacking energy: -63.881 Base-Backbone interact. energy: 0.664 local terms energy: -88.746997 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -11.783 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -458.853351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.853351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.885704 (E_RNA) where: Base-Base interactions energy: -308.361 where: short stacking energy: -146.042 Base-Backbone interact. energy: -0.149 local terms energy: -150.375014 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -42.765 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: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -452.723919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.723919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.734254 (E_RNA) where: Base-Base interactions energy: -298.827 where: short stacking energy: -151.617 Base-Backbone interact. energy: -0.813 local terms energy: -153.093935 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -45.133 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: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -449.327296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.327296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.346785 (E_RNA) where: Base-Base interactions energy: -314.122 where: short stacking energy: -140.032 Base-Backbone interact. energy: 0.846 local terms energy: -138.070324 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -41.998 Dist. restrs. and SS energy: 2.019 (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: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -425.288117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.288117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.396068 (E_RNA) where: Base-Base interactions energy: -295.350 where: short stacking energy: -130.377 Base-Backbone interact. energy: -0.049 local terms energy: -129.996679 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -37.044 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: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -394.595820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.595820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.666335 (E_RNA) where: Base-Base interactions energy: -263.531 where: short stacking energy: -117.341 Base-Backbone interact. energy: 1.214 local terms energy: -132.349790 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -30.772 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: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -407.911361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.911361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.951042 (E_RNA) where: Base-Base interactions energy: -278.934 where: short stacking energy: -131.946 Base-Backbone interact. energy: -0.075 local terms energy: -128.941475 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -37.402 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: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -319.645513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.645513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.692704 (E_RNA) where: Base-Base interactions energy: -211.998 where: short stacking energy: -103.099 Base-Backbone interact. energy: -0.200 local terms energy: -107.495406 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -19.922 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: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -264.484422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.484422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.551557 (E_RNA) where: Base-Base interactions energy: -152.427 where: short stacking energy: -80.409 Base-Backbone interact. energy: 1.454 local terms energy: -113.578161 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -22.284 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: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -265.934748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.934748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.935073 (E_RNA) where: Base-Base interactions energy: -164.831 where: short stacking energy: -98.193 Base-Backbone interact. energy: -0.049 local terms energy: -101.055304 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -21.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -221.108197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.108197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.363486 (E_RNA) where: Base-Base interactions energy: -131.770 where: short stacking energy: -62.368 Base-Backbone interact. energy: 0.583 local terms energy: -90.176444 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -4.871 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -456.510964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.510964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.548319 (E_RNA) where: Base-Base interactions energy: -306.074 where: short stacking energy: -139.003 Base-Backbone interact. energy: -0.095 local terms energy: -150.379159 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -40.431 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: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -436.056898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.056898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.070212 (E_RNA) where: Base-Base interactions energy: -296.909 where: short stacking energy: -141.552 Base-Backbone interact. energy: -0.181 local terms energy: -138.980035 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -37.631 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: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -436.275740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.275740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.176616 (E_RNA) where: Base-Base interactions energy: -300.738 where: short stacking energy: -134.952 Base-Backbone interact. energy: -0.654 local terms energy: -135.784766 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -40.828 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. 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: -429.764803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.764803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.829444 (E_RNA) where: Base-Base interactions energy: -301.017 where: short stacking energy: -120.073 Base-Backbone interact. energy: -0.546 local terms energy: -130.265643 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 2.065 (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: 136 Temperature: 1.100000 Total energy: -372.682122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.682122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.949809 (E_RNA) where: Base-Base interactions energy: -247.751 where: short stacking energy: -117.724 Base-Backbone interact. energy: -0.097 local terms energy: -125.102196 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -29.908 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -387.252092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.252092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.272169 (E_RNA) where: Base-Base interactions energy: -264.078 where: short stacking energy: -117.824 Base-Backbone interact. energy: -0.621 local terms energy: -122.573254 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -34.336 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: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -318.072517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.072517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.074375 (E_RNA) where: Base-Base interactions energy: -200.590 where: short stacking energy: -99.721 Base-Backbone interact. energy: -0.131 local terms energy: -117.353107 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -27.504 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: 136 Temperature: 1.250000 Total energy: -277.901568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.901568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.068489 (E_RNA) where: Base-Base interactions energy: -176.674 where: short stacking energy: -90.654 Base-Backbone interact. energy: -1.117 local terms energy: -100.276803 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -16.289 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -260.175425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.175425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.353770 (E_RNA) where: Base-Base interactions energy: -165.927 where: short stacking energy: -85.271 Base-Backbone interact. energy: -0.172 local terms energy: -94.255554 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -16.464 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -243.216064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.216064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.230799 (E_RNA) where: Base-Base interactions energy: -156.006 where: short stacking energy: -79.245 Base-Backbone interact. energy: -0.427 local terms energy: -86.797793 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -12.910 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -17.266 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: 137 Temperature: 0.900000 Total energy: -454.279941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.279941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.491451 (E_RNA) where: Base-Base interactions energy: -315.887 where: short stacking energy: -134.637 Base-Backbone interact. energy: 0.946 local terms energy: -139.550751 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -39.474 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: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -446.328025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.328025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.477353 (E_RNA) where: Base-Base interactions energy: -304.124 where: short stacking energy: -140.443 Base-Backbone interact. energy: -0.243 local terms energy: -142.110059 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -442.316367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.316367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.449047 (E_RNA) where: Base-Base interactions energy: -296.039 where: short stacking energy: -142.723 Base-Backbone interact. energy: -1.336 local terms energy: -145.073655 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -435.067173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.067173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.855883 (E_RNA) where: Base-Base interactions energy: -306.083 where: short stacking energy: -119.324 Base-Backbone interact. energy: -0.325 local terms energy: -130.447723 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -381.354790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.354790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.703600 (E_RNA) where: Base-Base interactions energy: -252.274 where: short stacking energy: -119.159 Base-Backbone interact. energy: -0.211 local terms energy: -129.217928 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -32.469 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -413.316330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.316330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.342735 (E_RNA) where: Base-Base interactions energy: -281.691 where: short stacking energy: -119.855 Base-Backbone interact. energy: -0.125 local terms energy: -131.526640 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -38.855 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: 137 Temperature: 1.200000 Total energy: -337.535517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.535517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.577592 (E_RNA) where: Base-Base interactions energy: -227.579 where: short stacking energy: -94.400 Base-Backbone interact. energy: -0.798 local terms energy: -109.200426 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -17.909 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -306.187619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.187619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.303991 (E_RNA) where: Base-Base interactions energy: -199.382 where: short stacking energy: -94.872 Base-Backbone interact. energy: -0.175 local terms energy: -106.746682 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -22.928 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -273.132750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.132750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.183208 (E_RNA) where: Base-Base interactions energy: -167.398 where: short stacking energy: -90.684 Base-Backbone interact. energy: -0.140 local terms energy: -105.645004 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -14.813 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -240.376054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.376054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.392957 (E_RNA) where: Base-Base interactions energy: -143.668 where: short stacking energy: -70.633 Base-Backbone interact. energy: -0.910 local terms energy: -95.815323 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -12.353 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: 138 Temperature: 0.900000 Total energy: -471.808632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.808632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.809189 (E_RNA) where: Base-Base interactions energy: -325.322 where: short stacking energy: -154.224 Base-Backbone interact. energy: 0.933 local terms energy: -147.420377 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -43.628 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -445.473229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.473229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.608231 (E_RNA) where: Base-Base interactions energy: -299.682 where: short stacking energy: -139.889 Base-Backbone interact. energy: -0.030 local terms energy: -145.896367 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -38.792 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: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -438.865353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.865353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.865353 (E_RNA) where: Base-Base interactions energy: -303.269 where: short stacking energy: -136.383 Base-Backbone interact. energy: -0.082 local terms energy: -135.514206 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -420.634637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.634637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.682284 (E_RNA) where: Base-Base interactions energy: -288.171 where: short stacking energy: -143.434 Base-Backbone interact. energy: -0.611 local terms energy: -131.900211 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -390.964801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.964801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.969684 (E_RNA) where: Base-Base interactions energy: -260.735 where: short stacking energy: -116.837 Base-Backbone interact. energy: -0.221 local terms energy: -130.014294 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -32.104 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -379.991827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.991827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.291719 (E_RNA) where: Base-Base interactions energy: -254.025 where: short stacking energy: -115.871 Base-Backbone interact. energy: -0.055 local terms energy: -126.211187 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -327.791375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.791375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.225934 (E_RNA) where: Base-Base interactions energy: -220.036 where: short stacking energy: -89.780 Base-Backbone interact. energy: 0.825 local terms energy: -109.014879 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -17.112 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -300.426978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.426978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.492477 (E_RNA) where: Base-Base interactions energy: -194.166 where: short stacking energy: -88.951 Base-Backbone interact. energy: 0.540 local terms energy: -106.866792 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -18.376 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: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -245.305991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.305991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.416989 (E_RNA) where: Base-Base interactions energy: -149.924 where: short stacking energy: -68.675 Base-Backbone interact. energy: 0.454 local terms energy: -95.947265 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -13.606 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: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -225.283863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.283863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.334680 (E_RNA) where: Base-Base interactions energy: -145.894 where: short stacking energy: -61.457 Base-Backbone interact. energy: 1.423 local terms energy: -80.863175 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -8.576 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -458.247116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.247116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.247116 (E_RNA) where: Base-Base interactions energy: -311.813 where: short stacking energy: -138.014 Base-Backbone interact. energy: -0.648 local terms energy: -145.786473 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -41.737 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: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -434.549126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.549126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.549126 (E_RNA) where: Base-Base interactions energy: -288.263 where: short stacking energy: -133.212 Base-Backbone interact. energy: -0.410 local terms energy: -145.876109 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -41.180 Dist. restrs. and SS energy: 0.000 (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: 139 Temperature: 1.000000 Total energy: -422.714983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.714983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.724540 (E_RNA) where: Base-Base interactions energy: -292.954 where: short stacking energy: -129.998 Base-Backbone interact. energy: -0.064 local terms energy: -129.705729 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -31.537 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: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -412.507574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.507574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.511888 (E_RNA) where: Base-Base interactions energy: -284.288 where: short stacking energy: -131.460 Base-Backbone interact. energy: -0.432 local terms energy: -127.792237 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -38.001 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: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -398.590348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.590348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.779883 (E_RNA) where: Base-Base interactions energy: -270.513 where: short stacking energy: -128.556 Base-Backbone interact. energy: 2.241 local terms energy: -130.507680 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -34.264 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: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -374.382461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.382461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.413896 (E_RNA) where: Base-Base interactions energy: -256.656 where: short stacking energy: -129.281 Base-Backbone interact. energy: -0.659 local terms energy: -117.098396 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -35.321 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: 139 Temperature: 1.200000 Total energy: -369.658571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.658571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.687669 (E_RNA) where: Base-Base interactions energy: -258.053 where: short stacking energy: -106.550 Base-Backbone interact. energy: 0.759 local terms energy: -112.393947 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -29.276 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: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -295.946995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.946995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.343353 (E_RNA) where: Base-Base interactions energy: -196.197 where: short stacking energy: -89.243 Base-Backbone interact. energy: -1.447 local terms energy: -98.699222 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -17.124 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -298.292235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.292235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.411932 (E_RNA) where: Base-Base interactions energy: -194.137 where: short stacking energy: -95.405 Base-Backbone interact. energy: 0.025 local terms energy: -104.300412 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -24.746 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -243.704673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.704673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.706934 (E_RNA) where: Base-Base interactions energy: -146.339 where: short stacking energy: -77.664 Base-Backbone interact. energy: -0.360 local terms energy: -97.007917 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -17.558 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: 1, replica: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -465.040911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.040911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.040911 (E_RNA) where: Base-Base interactions energy: -317.442 where: short stacking energy: -141.075 Base-Backbone interact. energy: -0.214 local terms energy: -147.385049 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 0.000 (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: 140 Temperature: 0.950000 Total energy: -455.052100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.052100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.052100 (E_RNA) where: Base-Base interactions energy: -304.802 where: short stacking energy: -136.538 Base-Backbone interact. energy: -0.352 local terms energy: -149.898060 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -438.832010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.832010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.871593 (E_RNA) where: Base-Base interactions energy: -302.954 where: short stacking energy: -119.289 Base-Backbone interact. energy: -0.230 local terms energy: -135.687355 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -29.347 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: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -407.660775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.660775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.760595 (E_RNA) where: Base-Base interactions energy: -275.551 where: short stacking energy: -130.197 Base-Backbone interact. energy: 0.694 local terms energy: -132.903837 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -37.480 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: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -430.606834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.606834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.816768 (E_RNA) where: Base-Base interactions energy: -283.055 where: short stacking energy: -129.558 Base-Backbone interact. energy: 0.169 local terms energy: -147.930541 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -46.141 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: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -384.847533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.847533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.853806 (E_RNA) where: Base-Base interactions energy: -261.231 where: short stacking energy: -115.205 Base-Backbone interact. energy: -0.332 local terms energy: -123.291160 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -28.660 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: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -296.911550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.911550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.058134 (E_RNA) where: Base-Base interactions energy: -195.679 where: short stacking energy: -79.031 Base-Backbone interact. energy: -0.741 local terms energy: -100.637814 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -15.297 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: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -327.821627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.821627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.855720 (E_RNA) where: Base-Base interactions energy: -209.489 where: short stacking energy: -96.971 Base-Backbone interact. energy: -0.053 local terms energy: -118.313531 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -26.409 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -284.504398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.504398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.730950 (E_RNA) where: Base-Base interactions energy: -173.241 where: short stacking energy: -86.161 Base-Backbone interact. energy: -0.598 local terms energy: -110.891438 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -23.443 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -268.005030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.005030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.384473 (E_RNA) where: Base-Base interactions energy: -158.495 where: short stacking energy: -69.440 Base-Backbone interact. energy: -0.694 local terms energy: -109.195387 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -13.122 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: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -465.188717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.188717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.205557 (E_RNA) where: Base-Base interactions energy: -317.922 where: short stacking energy: -137.309 Base-Backbone interact. energy: -0.768 local terms energy: -146.515665 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -41.803 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -452.083228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.083228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.130787 (E_RNA) where: Base-Base interactions energy: -306.808 where: short stacking energy: -138.100 Base-Backbone interact. energy: -0.798 local terms energy: -144.525112 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -39.921 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: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -428.633863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.633863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.685817 (E_RNA) where: Base-Base interactions energy: -289.337 where: short stacking energy: -134.872 Base-Backbone interact. energy: -0.754 local terms energy: -138.595373 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -34.611 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: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -417.479341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.479341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.518649 (E_RNA) where: Base-Base interactions energy: -284.195 where: short stacking energy: -129.588 Base-Backbone interact. energy: 0.609 local terms energy: -133.932697 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -36.321 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: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -380.945680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.945680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.135205 (E_RNA) where: Base-Base interactions energy: -260.935 where: short stacking energy: -116.449 Base-Backbone interact. energy: 1.012 local terms energy: -121.212009 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -26.154 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: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -358.160907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.160907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.160907 (E_RNA) where: Base-Base interactions energy: -235.273 where: short stacking energy: -114.908 Base-Backbone interact. energy: 2.228 local terms energy: -125.115669 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -30.615 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: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -331.544663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.544663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.544663 (E_RNA) where: Base-Base interactions energy: -225.679 where: short stacking energy: -91.212 Base-Backbone interact. energy: -0.726 local terms energy: -105.139537 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -16.384 Dist. restrs. and SS energy: 0.000 (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: 141 Temperature: 1.250000 Total energy: -275.486552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.486552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.624742 (E_RNA) where: Base-Base interactions energy: -166.846 where: short stacking energy: -86.358 Base-Backbone interact. energy: -0.030 local terms energy: -108.748830 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -19.827 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -308.393397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.393397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.570265 (E_RNA) where: Base-Base interactions energy: -195.362 where: short stacking energy: -98.700 Base-Backbone interact. energy: -0.030 local terms energy: -113.178183 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -23.159 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -279.437035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.437035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.508243 (E_RNA) where: Base-Base interactions energy: -167.072 where: short stacking energy: -81.524 Base-Backbone interact. energy: 2.318 local terms energy: -114.753825 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -17.572 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -462.989679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.989679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.086499 (E_RNA) where: Base-Base interactions energy: -313.055 where: short stacking energy: -141.556 Base-Backbone interact. energy: -0.272 local terms energy: -149.758636 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -41.563 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -456.425390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.425390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.436248 (E_RNA) where: Base-Base interactions energy: -309.087 where: short stacking energy: -142.534 Base-Backbone interact. energy: -0.548 local terms energy: -146.800862 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -40.643 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: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -424.411654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.411654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.456850 (E_RNA) where: Base-Base interactions energy: -282.267 where: short stacking energy: -129.652 Base-Backbone interact. energy: -0.009 local terms energy: -142.180559 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -427.084100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.084100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.120951 (E_RNA) where: Base-Base interactions energy: -285.272 where: short stacking energy: -136.393 Base-Backbone interact. energy: -0.453 local terms energy: -141.396548 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -36.597 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -384.712032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.712032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.925001 (E_RNA) where: Base-Base interactions energy: -261.905 where: short stacking energy: -122.139 Base-Backbone interact. energy: -1.382 local terms energy: -121.638064 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -27.402 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -401.062152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.062152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.173927 (E_RNA) where: Base-Base interactions energy: -275.846 where: short stacking energy: -134.789 Base-Backbone interact. energy: -0.333 local terms energy: -124.994423 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -36.683 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: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -303.976277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.976277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.078544 (E_RNA) where: Base-Base interactions energy: -197.649 where: short stacking energy: -88.910 Base-Backbone interact. energy: -0.365 local terms energy: -106.064038 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -22.735 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -276.964207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.964207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.268579 (E_RNA) where: Base-Base interactions energy: -168.689 where: short stacking energy: -86.936 Base-Backbone interact. energy: 1.310 local terms energy: -109.889819 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -21.262 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -282.278441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.278441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.302305 (E_RNA) where: Base-Base interactions energy: -162.979 where: short stacking energy: -71.233 Base-Backbone interact. energy: -0.361 local terms energy: -118.962710 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -18.060 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: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -265.010830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.010830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.142564 (E_RNA) where: Base-Base interactions energy: -168.655 where: short stacking energy: -80.589 Base-Backbone interact. energy: -1.803 local terms energy: -94.684905 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -12.852 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -470.085520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.085520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.134351 (E_RNA) where: Base-Base interactions energy: -319.382 where: short stacking energy: -149.126 Base-Backbone interact. energy: -0.187 local terms energy: -150.565650 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -41.248 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -452.987401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.987401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.009134 (E_RNA) where: Base-Base interactions energy: -313.401 where: short stacking energy: -144.089 Base-Backbone interact. energy: -0.005 local terms energy: -139.602576 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -43.055 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -427.693628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.693628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.913867 (E_RNA) where: Base-Base interactions energy: -281.996 where: short stacking energy: -146.755 Base-Backbone interact. energy: -0.218 local terms energy: -145.699449 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -44.307 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -416.200026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.200026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.226276 (E_RNA) where: Base-Base interactions energy: -283.419 where: short stacking energy: -129.047 Base-Backbone interact. energy: -0.743 local terms energy: -132.064079 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -37.656 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: 143 Temperature: 1.100000 Total energy: -424.106997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.106997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.447135 (E_RNA) where: Base-Base interactions energy: -292.080 where: short stacking energy: -126.856 Base-Backbone interact. energy: -0.185 local terms energy: -132.181690 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -401.451551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.451551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.473838 (E_RNA) where: Base-Base interactions energy: -275.118 where: short stacking energy: -132.691 Base-Backbone interact. energy: -0.158 local terms energy: -126.197903 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -33.638 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: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -326.495441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.495441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.505199 (E_RNA) where: Base-Base interactions energy: -219.491 where: short stacking energy: -108.017 Base-Backbone interact. energy: -0.086 local terms energy: -108.928294 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -23.004 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -279.175091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.175091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.219175 (E_RNA) where: Base-Base interactions energy: -171.281 where: short stacking energy: -93.794 Base-Backbone interact. energy: -0.225 local terms energy: -107.712586 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -22.390 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: 143 Temperature: 1.300000 Total energy: -261.184825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.184825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.668749 (E_RNA) where: Base-Base interactions energy: -147.904 where: short stacking energy: -83.053 Base-Backbone interact. energy: -2.672 local terms energy: -111.093375 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -25.184 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -262.583689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.583689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.911977 (E_RNA) where: Base-Base interactions energy: -173.310 where: short stacking energy: -80.705 Base-Backbone interact. energy: -0.179 local terms energy: -89.423044 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -15.434 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -464.693058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.693058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.896154 (E_RNA) where: Base-Base interactions energy: -310.988 where: short stacking energy: -140.907 Base-Backbone interact. energy: -0.624 local terms energy: -153.284213 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -43.673 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: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -450.342221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.342221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.759211 (E_RNA) where: Base-Base interactions energy: -300.364 where: short stacking energy: -134.511 Base-Backbone interact. energy: -0.345 local terms energy: -150.050259 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -42.457 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -423.809518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.809518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.821828 (E_RNA) where: Base-Base interactions energy: -289.008 where: short stacking energy: -139.923 Base-Backbone interact. energy: 0.598 local terms energy: -135.412298 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -42.876 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: 144 Temperature: 1.050000 Total energy: -409.610035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.610035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.643764 (E_RNA) where: Base-Base interactions energy: -268.157 where: short stacking energy: -130.650 Base-Backbone interact. energy: -0.091 local terms energy: -141.395532 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -34.440 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: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -426.787617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.787617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.799282 (E_RNA) where: Base-Base interactions energy: -293.343 where: short stacking energy: -134.773 Base-Backbone interact. energy: -0.920 local terms energy: -132.535932 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -37.259 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: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -395.909551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.909551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.086734 (E_RNA) where: Base-Base interactions energy: -274.250 where: short stacking energy: -115.756 Base-Backbone interact. energy: -0.016 local terms energy: -121.820530 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -32.258 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -298.321419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.321419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.381915 (E_RNA) where: Base-Base interactions energy: -189.275 where: short stacking energy: -96.813 Base-Backbone interact. energy: -0.108 local terms energy: -108.998673 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -24.463 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -289.208030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.208030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.285586 (E_RNA) where: Base-Base interactions energy: -174.903 where: short stacking energy: -85.227 Base-Backbone interact. energy: -0.119 local terms energy: -114.263404 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -19.506 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: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -238.541374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.541374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.614314 (E_RNA) where: Base-Base interactions energy: -150.067 where: short stacking energy: -73.728 Base-Backbone interact. energy: -0.947 local terms energy: -87.600012 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -4.141 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: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -261.703749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.703749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.829964 (E_RNA) where: Base-Base interactions energy: -150.412 where: short stacking energy: -76.074 Base-Backbone interact. energy: -0.722 local terms energy: -110.695960 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -19.019 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: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -459.478216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.478216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.479432 (E_RNA) where: Base-Base interactions energy: -321.899 where: short stacking energy: -142.915 Base-Backbone interact. energy: -0.376 local terms energy: -137.204453 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -443.517848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.517848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.534025 (E_RNA) where: Base-Base interactions energy: -301.452 where: short stacking energy: -134.304 Base-Backbone interact. energy: -0.317 local terms energy: -143.764348 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -42.796 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -424.809103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.809103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.885845 (E_RNA) where: Base-Base interactions energy: -284.349 where: short stacking energy: -121.508 Base-Backbone interact. energy: -0.017 local terms energy: -140.520345 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -409.173010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.173010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.289314 (E_RNA) where: Base-Base interactions energy: -282.584 where: short stacking energy: -120.545 Base-Backbone interact. energy: -0.856 local terms energy: -125.849595 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -32.612 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: 145 Temperature: 1.100000 Total energy: -401.224821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.224821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.224821 (E_RNA) where: Base-Base interactions energy: -278.471 where: short stacking energy: -122.760 Base-Backbone interact. energy: -0.356 local terms energy: -122.397287 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -34.716 Dist. restrs. and SS energy: 0.000 (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: 145 Temperature: 1.150000 Total energy: -405.247080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.247080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.857548 (E_RNA) where: Base-Base interactions energy: -282.282 where: short stacking energy: -116.205 Base-Backbone interact. energy: 0.160 local terms energy: -124.735232 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -33.232 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -282.633975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.633975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.651688 (E_RNA) where: Base-Base interactions energy: -177.611 where: short stacking energy: -86.712 Base-Backbone interact. energy: -0.196 local terms energy: -104.844580 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -24.462 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: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -268.814310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.814310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.814310 (E_RNA) where: Base-Base interactions energy: -171.740 where: short stacking energy: -79.174 Base-Backbone interact. energy: -0.081 local terms energy: -96.993202 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -7.836 Dist. restrs. and SS energy: 0.000 (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: 145 Temperature: 1.300000 Total energy: -279.491548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.491548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.673241 (E_RNA) where: Base-Base interactions energy: -173.806 where: short stacking energy: -95.858 Base-Backbone interact. energy: -1.276 local terms energy: -104.592037 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -19.343 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -251.750931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.750931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.929628 (E_RNA) where: Base-Base interactions energy: -165.272 where: short stacking energy: -79.870 Base-Backbone interact. energy: -0.830 local terms energy: -85.827705 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -15.293 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -456.257033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.257033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.257033 (E_RNA) where: Base-Base interactions energy: -314.626 where: short stacking energy: -144.244 Base-Backbone interact. energy: -0.248 local terms energy: -141.382115 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -445.662116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.662116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.670504 (E_RNA) where: Base-Base interactions energy: -299.035 where: short stacking energy: -139.119 Base-Backbone interact. energy: -0.002 local terms energy: -146.633791 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -40.951 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: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -430.979093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.979093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.030608 (E_RNA) where: Base-Base interactions energy: -301.968 where: short stacking energy: -135.610 Base-Backbone interact. energy: -0.363 local terms energy: -128.700034 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -38.131 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: 146 Temperature: 1.050000 Total energy: -424.133613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.133613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.143307 (E_RNA) where: Base-Base interactions energy: -285.140 where: short stacking energy: -135.865 Base-Backbone interact. energy: -0.134 local terms energy: -138.870150 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -400.784389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.784389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.471439 (E_RNA) where: Base-Base interactions energy: -280.747 where: short stacking energy: -127.429 Base-Backbone interact. energy: -0.012 local terms energy: -121.712193 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -403.971428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.971428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.986647 (E_RNA) where: Base-Base interactions energy: -262.847 where: short stacking energy: -110.346 Base-Backbone interact. energy: -0.103 local terms energy: -141.036860 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -33.905 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: 146 Temperature: 1.200000 Total energy: -294.177937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.177937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.223524 (E_RNA) where: Base-Base interactions energy: -191.074 where: short stacking energy: -97.575 Base-Backbone interact. energy: 0.748 local terms energy: -103.897443 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -14.402 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: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -280.430060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.430060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.497302 (E_RNA) where: Base-Base interactions energy: -179.471 where: short stacking energy: -79.540 Base-Backbone interact. energy: -1.812 local terms energy: -99.214269 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -15.109 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: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -279.764349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.764349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.764349 (E_RNA) where: Base-Base interactions energy: -184.611 where: short stacking energy: -82.076 Base-Backbone interact. energy: -0.239 local terms energy: -94.914995 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -10.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -306.892630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.892630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.134923 (E_RNA) where: Base-Base interactions energy: -208.901 where: short stacking energy: -106.065 Base-Backbone interact. energy: -0.133 local terms energy: -98.101511 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -22.699 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -460.911088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.911088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.936376 (E_RNA) where: Base-Base interactions energy: -318.317 where: short stacking energy: -148.850 Base-Backbone interact. energy: -0.718 local terms energy: -141.901515 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -44.742 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -456.453929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.453929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.582591 (E_RNA) where: Base-Base interactions energy: -307.394 where: short stacking energy: -134.553 Base-Backbone interact. energy: -0.607 local terms energy: -148.580961 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -44.464 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: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -434.033163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.033163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.033163 (E_RNA) where: Base-Base interactions energy: -295.850 where: short stacking energy: -125.820 Base-Backbone interact. energy: -0.032 local terms energy: -138.150897 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -421.161614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.161614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.581468 (E_RNA) where: Base-Base interactions energy: -285.222 where: short stacking energy: -120.807 Base-Backbone interact. energy: -0.551 local terms energy: -135.807632 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -33.062 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -424.302460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.302460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.497850 (E_RNA) where: Base-Base interactions energy: -295.612 where: short stacking energy: -127.799 Base-Backbone interact. energy: 0.518 local terms energy: -129.403566 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -33.246 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -397.517825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.517825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.793698 (E_RNA) where: Base-Base interactions energy: -265.677 where: short stacking energy: -119.278 Base-Backbone interact. energy: -0.212 local terms energy: -131.905200 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -286.823921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.823921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.901305 (E_RNA) where: Base-Base interactions energy: -179.116 where: short stacking energy: -86.796 Base-Backbone interact. energy: -1.564 local terms energy: -106.221750 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -22.149 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -272.009516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.009516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.059310 (E_RNA) where: Base-Base interactions energy: -181.484 where: short stacking energy: -85.043 Base-Backbone interact. energy: -0.322 local terms energy: -90.253470 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -13.728 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: 147 Temperature: 1.300000 Total energy: -293.173803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.173803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.233470 (E_RNA) where: Base-Base interactions energy: -188.780 where: short stacking energy: -84.328 Base-Backbone interact. energy: -0.759 local terms energy: -103.694138 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -18.081 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: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -274.173302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.173302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.210195 (E_RNA) where: Base-Base interactions energy: -177.226 where: short stacking energy: -78.837 Base-Backbone interact. energy: -0.952 local terms energy: -96.032196 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -17.424 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: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -461.162820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.162820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.232136 (E_RNA) where: Base-Base interactions energy: -323.348 where: short stacking energy: -149.090 Base-Backbone interact. energy: 0.153 local terms energy: -138.036750 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -449.608906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.608906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.477210 (E_RNA) where: Base-Base interactions energy: -317.296 where: short stacking energy: -135.310 Base-Backbone interact. energy: -0.276 local terms energy: -133.905682 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -429.519844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.519844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.630605 (E_RNA) where: Base-Base interactions energy: -294.674 where: short stacking energy: -133.486 Base-Backbone interact. energy: -0.074 local terms energy: -134.882967 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -36.589 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: 148 Temperature: 1.050000 Total energy: -432.341163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.341163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.493467 (E_RNA) where: Base-Base interactions energy: -291.150 where: short stacking energy: -129.256 Base-Backbone interact. energy: -0.007 local terms energy: -141.336422 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -44.132 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -422.098388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.098388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.324125 (E_RNA) where: Base-Base interactions energy: -288.571 where: short stacking energy: -137.134 Base-Backbone interact. energy: -0.076 local terms energy: -133.677214 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -42.965 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -404.500797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.500797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.684629 (E_RNA) where: Base-Base interactions energy: -282.556 where: short stacking energy: -123.822 Base-Backbone interact. energy: 0.432 local terms energy: -122.559839 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -318.280575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.280575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.372495 (E_RNA) where: Base-Base interactions energy: -206.541 where: short stacking energy: -94.070 Base-Backbone interact. energy: 0.308 local terms energy: -112.139278 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -18.206 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: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -260.818700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.818700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.914905 (E_RNA) where: Base-Base interactions energy: -157.971 where: short stacking energy: -75.313 Base-Backbone interact. energy: -0.177 local terms energy: -102.766498 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -14.030 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -270.488043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.488043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.526897 (E_RNA) where: Base-Base interactions energy: -182.196 where: short stacking energy: -79.671 Base-Backbone interact. energy: -1.691 local terms energy: -86.640121 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -14.314 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: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -274.659633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.659633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.666944 (E_RNA) where: Base-Base interactions energy: -178.450 where: short stacking energy: -77.785 Base-Backbone interact. energy: -0.697 local terms energy: -95.519980 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -12.587 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -450.897105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.897105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.897105 (E_RNA) where: Base-Base interactions energy: -306.610 where: short stacking energy: -139.174 Base-Backbone interact. energy: -0.152 local terms energy: -144.135065 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -43.451 Dist. restrs. and SS energy: 0.000 (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: 149 Temperature: 0.950000 Total energy: -454.661627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.661627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.770237 (E_RNA) where: Base-Base interactions energy: -310.093 where: short stacking energy: -136.104 Base-Backbone interact. energy: -0.564 local terms energy: -144.113236 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -45.268 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -426.256947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.256947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.513989 (E_RNA) where: Base-Base interactions energy: -299.143 where: short stacking energy: -147.690 Base-Backbone interact. energy: -0.036 local terms energy: -127.335059 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -431.404970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.404970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.425679 (E_RNA) where: Base-Base interactions energy: -289.071 where: short stacking energy: -132.980 Base-Backbone interact. energy: -0.503 local terms energy: -141.852302 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -44.252 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: 149 Temperature: 1.100000 Total energy: -411.842796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.842796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.877122 (E_RNA) where: Base-Base interactions energy: -296.900 where: short stacking energy: -128.079 Base-Backbone interact. energy: -0.651 local terms energy: -114.326038 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -34.002 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: 149 Temperature: 1.150000 Total energy: -412.810625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.810625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.824354 (E_RNA) where: Base-Base interactions energy: -279.056 where: short stacking energy: -123.686 Base-Backbone interact. energy: -0.366 local terms energy: -133.402096 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -325.914174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.914174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.001065 (E_RNA) where: Base-Base interactions energy: -219.243 where: short stacking energy: -112.332 Base-Backbone interact. energy: -0.003 local terms energy: -106.754918 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -33.542 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: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -271.589471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.589471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.721864 (E_RNA) where: Base-Base interactions energy: -158.110 where: short stacking energy: -79.677 Base-Backbone interact. energy: -0.504 local terms energy: -113.108305 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -21.876 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: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -292.436016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.436016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.599785 (E_RNA) where: Base-Base interactions energy: -191.944 where: short stacking energy: -94.965 Base-Backbone interact. energy: -0.403 local terms energy: -100.253350 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -17.185 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -259.460353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.460353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.616564 (E_RNA) where: Base-Base interactions energy: -159.140 where: short stacking energy: -70.918 Base-Backbone interact. energy: -0.101 local terms energy: -100.376321 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -19.682 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -470.480096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.480096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.710249 (E_RNA) where: Base-Base interactions energy: -324.763 where: short stacking energy: -144.060 Base-Backbone interact. energy: -0.665 local terms energy: -146.282080 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -453.926407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.926407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.971516 (E_RNA) where: Base-Base interactions energy: -313.427 where: short stacking energy: -143.700 Base-Backbone interact. energy: -0.001 local terms energy: -140.543350 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -426.260481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.260481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.271495 (E_RNA) where: Base-Base interactions energy: -293.822 where: short stacking energy: -133.816 Base-Backbone interact. energy: -0.292 local terms energy: -132.157490 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -39.771 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: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -419.674476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.674476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.868234 (E_RNA) where: Base-Base interactions energy: -283.510 where: short stacking energy: -132.397 Base-Backbone interact. energy: -1.293 local terms energy: -135.065103 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -414.046602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.046602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.059560 (E_RNA) where: Base-Base interactions energy: -289.629 where: short stacking energy: -121.372 Base-Backbone interact. energy: -0.635 local terms energy: -123.795908 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -39.978 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: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -401.279959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.279959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.336534 (E_RNA) where: Base-Base interactions energy: -290.826 where: short stacking energy: -126.451 Base-Backbone interact. energy: -1.897 local terms energy: -108.612984 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -32.288 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: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -264.791157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.791157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.052355 (E_RNA) where: Base-Base interactions energy: -161.396 where: short stacking energy: -82.535 Base-Backbone interact. energy: -0.266 local terms energy: -103.390168 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -15.698 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: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -340.069036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.069036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.166960 (E_RNA) where: Base-Base interactions energy: -223.014 where: short stacking energy: -111.483 Base-Backbone interact. energy: -0.056 local terms energy: -117.096447 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -27.844 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: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -259.791028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.791028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.834711 (E_RNA) where: Base-Base interactions energy: -170.826 where: short stacking energy: -80.232 Base-Backbone interact. energy: -0.738 local terms energy: -88.270502 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -6.230 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -268.327928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.327928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.362457 (E_RNA) where: Base-Base interactions energy: -167.330 where: short stacking energy: -68.386 Base-Backbone interact. energy: -0.642 local terms energy: -100.390309 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -14.810 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: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -477.850060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.850060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.571166 (E_RNA) where: Base-Base interactions energy: -325.622 where: short stacking energy: -142.121 Base-Backbone interact. energy: -0.001 local terms energy: -153.948128 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 1.721 (S_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: 151 Temperature: 0.950000 Total energy: -431.878765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.878765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.881614 (E_RNA) where: Base-Base interactions energy: -304.471 where: short stacking energy: -138.931 Base-Backbone interact. energy: -0.085 local terms energy: -127.325659 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -37.208 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: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -442.289992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.289992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.441880 (E_RNA) where: Base-Base interactions energy: -302.412 where: short stacking energy: -141.294 Base-Backbone interact. energy: -0.536 local terms energy: -139.493799 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -39.601 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: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -419.078645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.078645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.118080 (E_RNA) where: Base-Base interactions energy: -282.760 where: short stacking energy: -126.876 Base-Backbone interact. energy: -0.204 local terms energy: -136.153697 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -415.791106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.791106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.829177 (E_RNA) where: Base-Base interactions energy: -293.939 where: short stacking energy: -125.897 Base-Backbone interact. energy: -0.337 local terms energy: -121.553345 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -35.124 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: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -389.151730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.151730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.325142 (E_RNA) where: Base-Base interactions energy: -258.363 where: short stacking energy: -124.263 Base-Backbone interact. energy: -0.169 local terms energy: -130.793055 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -36.029 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: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -267.996330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.996330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.996330 (E_RNA) where: Base-Base interactions energy: -159.881 where: short stacking energy: -76.521 Base-Backbone interact. energy: -0.855 local terms energy: -107.260353 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -14.778 Dist. restrs. and SS energy: 0.000 (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: 151 Temperature: 1.250000 Total energy: -301.293199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.293199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.313911 (E_RNA) where: Base-Base interactions energy: -180.807 where: short stacking energy: -93.303 Base-Backbone interact. energy: 0.145 local terms energy: -120.651240 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -19.182 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -243.178651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.178651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.283538 (E_RNA) where: Base-Base interactions energy: -146.092 where: short stacking energy: -66.189 Base-Backbone interact. energy: -0.225 local terms energy: -96.966403 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -6.921 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: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -247.094199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.094199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.443782 (E_RNA) where: Base-Base interactions energy: -149.769 where: short stacking energy: -84.584 Base-Backbone interact. energy: -0.596 local terms energy: -97.079404 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -7.130 tors. eta vs tors. theta energy: -25.081 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: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -437.581248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.581248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.658561 (E_RNA) where: Base-Base interactions energy: -295.720 where: short stacking energy: -145.232 Base-Backbone interact. energy: -0.502 local terms energy: -141.436749 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -40.180 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: 152 Temperature: 0.950000 Total energy: -446.580638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.580638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.624508 (E_RNA) where: Base-Base interactions energy: -301.583 where: short stacking energy: -146.266 Base-Backbone interact. energy: -0.277 local terms energy: -146.763886 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 2.044 (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: 152 Temperature: 1.000000 Total energy: -443.614297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.614297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.630857 (E_RNA) where: Base-Base interactions energy: -311.763 where: short stacking energy: -141.066 Base-Backbone interact. energy: -0.177 local terms energy: -131.691473 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -36.378 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: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -428.087877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.087877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.134533 (E_RNA) where: Base-Base interactions energy: -282.379 where: short stacking energy: -130.677 Base-Backbone interact. energy: -0.004 local terms energy: -145.751474 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -423.572858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.572858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.646015 (E_RNA) where: Base-Base interactions energy: -295.351 where: short stacking energy: -128.825 Base-Backbone interact. energy: 1.238 local terms energy: -129.533145 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -40.075 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: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -375.042811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.042811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.212778 (E_RNA) where: Base-Base interactions energy: -255.582 where: short stacking energy: -104.979 Base-Backbone interact. energy: -1.207 local terms energy: -118.423661 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -21.805 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -318.142881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.142881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.393484 (E_RNA) where: Base-Base interactions energy: -207.712 where: short stacking energy: -96.004 Base-Backbone interact. energy: -0.104 local terms energy: -110.576979 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -20.840 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -251.635293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.635293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.694232 (E_RNA) where: Base-Base interactions energy: -162.718 where: short stacking energy: -84.221 Base-Backbone interact. energy: -0.149 local terms energy: -88.827193 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -13.136 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -11.967 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -264.667813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.667813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.786025 (E_RNA) where: Base-Base interactions energy: -151.017 where: short stacking energy: -75.969 Base-Backbone interact. energy: -0.891 local terms energy: -112.877286 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -19.335 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: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -248.745444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.745444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.767102 (E_RNA) where: Base-Base interactions energy: -158.757 where: short stacking energy: -84.890 Base-Backbone interact. energy: -0.202 local terms energy: -89.808519 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -12.506 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -455.823694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.823694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.969422 (E_RNA) where: Base-Base interactions energy: -313.741 where: short stacking energy: -151.165 Base-Backbone interact. energy: -0.213 local terms energy: -142.015533 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -441.572478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.572478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.784624 (E_RNA) where: Base-Base interactions energy: -292.288 where: short stacking energy: -148.885 Base-Backbone interact. energy: -0.002 local terms energy: -149.494845 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -431.688873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.688873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.887236 (E_RNA) where: Base-Base interactions energy: -304.388 where: short stacking energy: -124.629 Base-Backbone interact. energy: 2.171 local terms energy: -129.669902 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -31.760 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -432.160442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.160442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.300435 (E_RNA) where: Base-Base interactions energy: -295.502 where: short stacking energy: -151.187 Base-Backbone interact. energy: -0.158 local terms energy: -136.640612 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -43.339 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -421.845567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.845567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.003469 (E_RNA) where: Base-Base interactions energy: -286.119 where: short stacking energy: -126.843 Base-Backbone interact. energy: -0.056 local terms energy: -135.827837 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -37.406 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: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -383.004230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.004230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.004230 (E_RNA) where: Base-Base interactions energy: -256.692 where: short stacking energy: -123.350 Base-Backbone interact. energy: -0.693 local terms energy: -125.619613 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -32.362 Dist. restrs. and SS energy: 0.000 (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: 153 Temperature: 1.200000 Total energy: -341.274303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.274303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.321177 (E_RNA) where: Base-Base interactions energy: -232.058 where: short stacking energy: -98.664 Base-Backbone interact. energy: -0.594 local terms energy: -108.669055 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -24.124 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: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -244.895645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.895645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.895645 (E_RNA) where: Base-Base interactions energy: -160.341 where: short stacking energy: -69.236 Base-Backbone interact. energy: -0.333 local terms energy: -84.221534 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -8.544 Dist. restrs. and SS energy: 0.000 (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: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -259.971930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.971930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.971930 (E_RNA) where: Base-Base interactions energy: -152.892 where: short stacking energy: -80.704 Base-Backbone interact. energy: -0.151 local terms energy: -106.929713 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -15.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -239.435276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.435276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.496775 (E_RNA) where: Base-Base interactions energy: -137.373 where: short stacking energy: -64.025 Base-Backbone interact. energy: -0.415 local terms energy: -101.708733 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -8.684 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: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -441.560134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.560134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.643942 (E_RNA) where: Base-Base interactions energy: -299.882 where: short stacking energy: -137.934 Base-Backbone interact. energy: -1.007 local terms energy: -140.755782 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -32.554 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -432.096001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.096001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.112810 (E_RNA) where: Base-Base interactions energy: -291.942 where: short stacking energy: -144.389 Base-Backbone interact. energy: -0.649 local terms energy: -139.521367 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -41.884 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: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -446.487955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.487955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.501994 (E_RNA) where: Base-Base interactions energy: -310.953 where: short stacking energy: -141.191 Base-Backbone interact. energy: -0.019 local terms energy: -135.529776 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -37.668 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: 154 Temperature: 1.050000 Total energy: -427.190772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.190772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.306740 (E_RNA) where: Base-Base interactions energy: -288.143 where: short stacking energy: -134.043 Base-Backbone interact. energy: -0.454 local terms energy: -138.709437 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -42.636 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: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -410.266127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.266127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.300872 (E_RNA) where: Base-Base interactions energy: -278.129 where: short stacking energy: -130.171 Base-Backbone interact. energy: -0.068 local terms energy: -132.104373 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -36.055 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: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -410.490797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.490797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.699068 (E_RNA) where: Base-Base interactions energy: -274.878 where: short stacking energy: -120.000 Base-Backbone interact. energy: 0.711 local terms energy: -136.531856 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -34.517 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -349.929957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.929957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.008370 (E_RNA) where: Base-Base interactions energy: -238.029 where: short stacking energy: -116.161 Base-Backbone interact. energy: 0.204 local terms energy: -112.183439 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -27.397 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: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -281.209331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.209331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.287161 (E_RNA) where: Base-Base interactions energy: -174.342 where: short stacking energy: -91.465 Base-Backbone interact. energy: -0.451 local terms energy: -106.493637 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -17.492 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: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -261.005518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.005518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.005518 (E_RNA) where: Base-Base interactions energy: -161.980 where: short stacking energy: -71.230 Base-Backbone interact. energy: -0.467 local terms energy: -98.558560 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -8.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -236.927295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.927295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.939580 (E_RNA) where: Base-Base interactions energy: -144.691 where: short stacking energy: -69.736 Base-Backbone interact. energy: 1.137 local terms energy: -93.385695 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -11.736 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: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -438.655089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.655089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.681711 (E_RNA) where: Base-Base interactions energy: -295.824 where: short stacking energy: -139.198 Base-Backbone interact. energy: -0.017 local terms energy: -142.841186 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -444.711960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.711960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.714889 (E_RNA) where: Base-Base interactions energy: -305.178 where: short stacking energy: -126.281 Base-Backbone interact. energy: -0.248 local terms energy: -139.288707 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -39.367 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: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -439.431905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.431905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.441120 (E_RNA) where: Base-Base interactions energy: -305.933 where: short stacking energy: -138.374 Base-Backbone interact. energy: -0.378 local terms energy: -133.130661 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -35.860 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: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -429.727884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.727884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.817815 (E_RNA) where: Base-Base interactions energy: -292.791 where: short stacking energy: -138.677 Base-Backbone interact. energy: 1.467 local terms energy: -138.493540 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -409.677543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.677543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.712035 (E_RNA) where: Base-Base interactions energy: -281.504 where: short stacking energy: -119.929 Base-Backbone interact. energy: 0.066 local terms energy: -128.274452 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -30.052 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: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -377.541755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.541755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.853559 (E_RNA) where: Base-Base interactions energy: -268.709 where: short stacking energy: -111.166 Base-Backbone interact. energy: -0.205 local terms energy: -108.938931 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -23.334 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -347.647007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.647007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.654560 (E_RNA) where: Base-Base interactions energy: -242.948 where: short stacking energy: -108.865 Base-Backbone interact. energy: 0.146 local terms energy: -104.852820 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -25.061 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -280.667184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.667184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.718129 (E_RNA) where: Base-Base interactions energy: -167.111 where: short stacking energy: -83.964 Base-Backbone interact. energy: -0.213 local terms energy: -113.393641 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -19.404 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: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -238.466219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.466219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.643802 (E_RNA) where: Base-Base interactions energy: -141.022 where: short stacking energy: -74.933 Base-Backbone interact. energy: -1.050 local terms energy: -96.571673 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -9.419 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -255.943132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.943132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.975186 (E_RNA) where: Base-Base interactions energy: -160.615 where: short stacking energy: -76.604 Base-Backbone interact. energy: -0.411 local terms energy: -94.949339 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -11.332 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -455.790110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.790110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.928670 (E_RNA) where: Base-Base interactions energy: -304.767 where: short stacking energy: -135.584 Base-Backbone interact. energy: -0.083 local terms energy: -151.078432 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -41.857 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: 156 Temperature: 0.950000 Total energy: -441.577347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.577347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.610202 (E_RNA) where: Base-Base interactions energy: -297.055 where: short stacking energy: -129.780 Base-Backbone interact. energy: -0.583 local terms energy: -143.972763 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -40.367 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: 156 Temperature: 1.000000 Total energy: -421.579811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.579811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.725079 (E_RNA) where: Base-Base interactions energy: -287.304 where: short stacking energy: -129.135 Base-Backbone interact. energy: -1.328 local terms energy: -133.092863 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -31.045 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -426.088510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.088510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.781829 (E_RNA) where: Base-Base interactions energy: -289.219 where: short stacking energy: -136.868 Base-Backbone interact. energy: -0.678 local terms energy: -136.884875 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -398.094356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.094356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.367801 (E_RNA) where: Base-Base interactions energy: -253.421 where: short stacking energy: -122.994 Base-Backbone interact. energy: -0.224 local terms energy: -144.722985 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -353.345942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.345942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.346033 (E_RNA) where: Base-Base interactions energy: -235.909 where: short stacking energy: -111.579 Base-Backbone interact. energy: -0.803 local terms energy: -116.634111 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -28.591 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: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -331.880758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.880758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.980548 (E_RNA) where: Base-Base interactions energy: -218.840 where: short stacking energy: -92.336 Base-Backbone interact. energy: -0.283 local terms energy: -112.858273 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -22.161 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -258.699681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.699681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.765202 (E_RNA) where: Base-Base interactions energy: -156.729 where: short stacking energy: -88.062 Base-Backbone interact. energy: 2.097 local terms energy: -104.132794 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -11.753 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: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -251.336273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.336273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.606381 (E_RNA) where: Base-Base interactions energy: -148.223 where: short stacking energy: -74.907 Base-Backbone interact. energy: -0.556 local terms energy: -102.827402 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -17.700 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -231.340614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.340614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.484290 (E_RNA) where: Base-Base interactions energy: -133.089 where: short stacking energy: -64.697 Base-Backbone interact. energy: 1.098 local terms energy: -99.493860 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -14.943 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: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -453.117053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.117053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.208463 (E_RNA) where: Base-Base interactions energy: -312.202 where: short stacking energy: -143.412 Base-Backbone interact. energy: -0.043 local terms energy: -140.964084 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -41.803 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -442.832024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.832024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.875210 (E_RNA) where: Base-Base interactions energy: -300.944 where: short stacking energy: -135.535 Base-Backbone interact. energy: -0.149 local terms energy: -141.782032 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -38.663 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: 157 Temperature: 1.000000 Total energy: -433.320686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.320686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.373900 (E_RNA) where: Base-Base interactions energy: -288.299 where: short stacking energy: -134.053 Base-Backbone interact. energy: -0.526 local terms energy: -144.548732 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -42.925 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: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -408.857988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.857988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.942004 (E_RNA) where: Base-Base interactions energy: -281.098 where: short stacking energy: -136.919 Base-Backbone interact. energy: -0.370 local terms energy: -127.474447 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -403.809581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.809581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.923928 (E_RNA) where: Base-Base interactions energy: -279.394 where: short stacking energy: -128.959 Base-Backbone interact. energy: -0.562 local terms energy: -123.968177 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -37.975 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: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -348.906058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.906058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.328021 (E_RNA) where: Base-Base interactions energy: -232.612 where: short stacking energy: -103.945 Base-Backbone interact. energy: -0.625 local terms energy: -116.090763 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -19.900 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -350.166346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.166346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.224920 (E_RNA) where: Base-Base interactions energy: -251.552 where: short stacking energy: -110.400 Base-Backbone interact. energy: 0.204 local terms energy: -98.876942 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -26.176 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: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -259.122850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.122850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.133581 (E_RNA) where: Base-Base interactions energy: -156.993 where: short stacking energy: -73.936 Base-Backbone interact. energy: -0.917 local terms energy: -101.223506 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -13.608 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: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -240.290915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.290915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.484020 (E_RNA) where: Base-Base interactions energy: -147.242 where: short stacking energy: -62.504 Base-Backbone interact. energy: -0.235 local terms energy: -93.007154 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -6.615 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -248.378719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.378719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.400075 (E_RNA) where: Base-Base interactions energy: -154.000 where: short stacking energy: -77.153 Base-Backbone interact. energy: -0.978 local terms energy: -93.421531 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -10.676 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -459.381116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.381116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.602032 (E_RNA) where: Base-Base interactions energy: -305.760 where: short stacking energy: -146.536 Base-Backbone interact. energy: -0.240 local terms energy: -153.601736 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -44.069 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: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -444.991528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.991528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.991528 (E_RNA) where: Base-Base interactions energy: -307.572 where: short stacking energy: -132.970 Base-Backbone interact. energy: -0.004 local terms energy: -137.415660 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -439.624118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.624118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.624118 (E_RNA) where: Base-Base interactions energy: -303.111 where: short stacking energy: -130.265 Base-Backbone interact. energy: -0.273 local terms energy: -136.240111 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -412.449847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.449847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.565028 (E_RNA) where: Base-Base interactions energy: -278.682 where: short stacking energy: -122.559 Base-Backbone interact. energy: -0.003 local terms energy: -133.880510 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -41.021 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -390.142962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.142962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.252973 (E_RNA) where: Base-Base interactions energy: -274.006 where: short stacking energy: -114.018 Base-Backbone interact. energy: -0.010 local terms energy: -116.236702 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -33.298 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: 158 Temperature: 1.150000 Total energy: -381.343495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.343495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.470066 (E_RNA) where: Base-Base interactions energy: -248.992 where: short stacking energy: -110.395 Base-Backbone interact. energy: 0.090 local terms energy: -132.568057 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -34.328 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: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -374.892154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.892154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.177475 (E_RNA) where: Base-Base interactions energy: -257.818 where: short stacking energy: -110.350 Base-Backbone interact. energy: -0.409 local terms energy: -116.950281 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -36.576 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: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -264.490084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.490084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.543989 (E_RNA) where: Base-Base interactions energy: -163.760 where: short stacking energy: -79.456 Base-Backbone interact. energy: 0.743 local terms energy: -101.527098 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -16.702 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: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -246.560315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.560315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.785162 (E_RNA) where: Base-Base interactions energy: -163.012 where: short stacking energy: -84.336 Base-Backbone interact. energy: -0.412 local terms energy: -83.361232 where: bonds (distance) C4'-P energy: -11.706 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -11.739 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -248.410504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.410504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.428993 (E_RNA) where: Base-Base interactions energy: -151.400 where: short stacking energy: -68.106 Base-Backbone interact. energy: -0.536 local terms energy: -96.492991 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -8.999 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: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -453.904573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.904573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.913210 (E_RNA) where: Base-Base interactions energy: -304.924 where: short stacking energy: -137.750 Base-Backbone interact. energy: -0.158 local terms energy: -148.831140 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -40.442 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: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -447.282045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.282045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.293833 (E_RNA) where: Base-Base interactions energy: -310.647 where: short stacking energy: -132.276 Base-Backbone interact. energy: -0.721 local terms energy: -135.926044 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -39.639 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: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -437.590531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.590531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.751937 (E_RNA) where: Base-Base interactions energy: -295.914 where: short stacking energy: -145.448 Base-Backbone interact. energy: -0.528 local terms energy: -141.309868 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -39.117 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: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -413.076904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.076904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.094195 (E_RNA) where: Base-Base interactions energy: -285.400 where: short stacking energy: -131.479 Base-Backbone interact. energy: -0.452 local terms energy: -127.242526 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -33.965 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: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -409.846044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.846044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.936314 (E_RNA) where: Base-Base interactions energy: -267.020 where: short stacking energy: -122.855 Base-Backbone interact. energy: -0.001 local terms energy: -142.915137 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -36.685 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: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -380.636057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.636057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.606366 (E_RNA) where: Base-Base interactions energy: -284.003 where: short stacking energy: -110.153 Base-Backbone interact. energy: -0.301 local terms energy: -98.301778 where: bonds (distance) C4'-P energy: -8.660 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -34.651 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -395.497264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.497264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.565693 (E_RNA) where: Base-Base interactions energy: -271.445 where: short stacking energy: -124.758 Base-Backbone interact. energy: -0.423 local terms energy: -123.698317 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -35.665 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -266.962319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.962319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.258795 (E_RNA) where: Base-Base interactions energy: -165.749 where: short stacking energy: -93.800 Base-Backbone interact. energy: -0.856 local terms energy: -100.653886 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -23.348 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -257.392004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.392004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.513669 (E_RNA) where: Base-Base interactions energy: -161.308 where: short stacking energy: -84.853 Base-Backbone interact. energy: -0.535 local terms energy: -95.670885 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -15.371 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: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -236.737414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.737414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.755299 (E_RNA) where: Base-Base interactions energy: -146.722 where: short stacking energy: -62.134 Base-Backbone interact. energy: 0.376 local terms energy: -90.409253 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -6.565 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: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -445.458563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.458563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.509590 (E_RNA) where: Base-Base interactions energy: -302.519 where: short stacking energy: -134.887 Base-Backbone interact. energy: -0.747 local terms energy: -142.244027 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -37.439 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: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -457.149947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.149947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.158469 (E_RNA) where: Base-Base interactions energy: -310.850 where: short stacking energy: -149.443 Base-Backbone interact. energy: -0.287 local terms energy: -146.021738 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -42.688 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: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -446.539367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.539367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.545459 (E_RNA) where: Base-Base interactions energy: -303.426 where: short stacking energy: -144.089 Base-Backbone interact. energy: -0.015 local terms energy: -143.104093 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -45.321 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: 160 Temperature: 1.050000 Total energy: -393.965927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.965927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.010731 (E_RNA) where: Base-Base interactions energy: -266.741 where: short stacking energy: -124.092 Base-Backbone interact. energy: -0.803 local terms energy: -126.465884 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -29.234 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: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -394.278164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.278164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.298217 (E_RNA) where: Base-Base interactions energy: -269.920 where: short stacking energy: -119.266 Base-Backbone interact. energy: -0.799 local terms energy: -123.578724 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -30.350 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: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -378.781479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.781479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.796138 (E_RNA) where: Base-Base interactions energy: -257.380 where: short stacking energy: -108.300 Base-Backbone interact. energy: -0.478 local terms energy: -120.938744 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -28.136 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: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -369.722860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.722860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.834250 (E_RNA) where: Base-Base interactions energy: -242.684 where: short stacking energy: -111.354 Base-Backbone interact. energy: -0.888 local terms energy: -126.262542 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -31.093 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -252.074576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.074576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.082853 (E_RNA) where: Base-Base interactions energy: -161.292 where: short stacking energy: -75.155 Base-Backbone interact. energy: -0.665 local terms energy: -90.126671 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -7.483 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -267.778543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.778543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.811446 (E_RNA) where: Base-Base interactions energy: -167.232 where: short stacking energy: -86.430 Base-Backbone interact. energy: -0.615 local terms energy: -99.964552 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -16.669 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: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -237.381695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.381695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.716036 (E_RNA) where: Base-Base interactions energy: -142.305 where: short stacking energy: -71.613 Base-Backbone interact. energy: -0.534 local terms energy: -94.876359 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -9.902 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -455.358461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.358461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.645316 (E_RNA) where: Base-Base interactions energy: -313.266 where: short stacking energy: -127.255 Base-Backbone interact. energy: -0.927 local terms energy: -141.452135 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -453.524935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.524935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.959279 (E_RNA) where: Base-Base interactions energy: -313.528 where: short stacking energy: -145.618 Base-Backbone interact. energy: -0.005 local terms energy: -140.426676 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -41.412 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -437.090487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.090487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.161045 (E_RNA) where: Base-Base interactions energy: -294.733 where: short stacking energy: -139.521 Base-Backbone interact. energy: -0.715 local terms energy: -141.713166 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -45.408 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -411.199459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.199459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.218363 (E_RNA) where: Base-Base interactions energy: -284.686 where: short stacking energy: -126.259 Base-Backbone interact. energy: -0.650 local terms energy: -125.882442 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -33.235 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: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -401.213180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.213180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.262709 (E_RNA) where: Base-Base interactions energy: -262.118 where: short stacking energy: -123.668 Base-Backbone interact. energy: -2.617 local terms energy: -136.527811 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -35.080 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: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -364.251614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.251614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.266271 (E_RNA) where: Base-Base interactions energy: -242.900 where: short stacking energy: -116.595 Base-Backbone interact. energy: -0.336 local terms energy: -121.029691 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -30.678 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: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -378.209463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.209463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.244591 (E_RNA) where: Base-Base interactions energy: -252.205 where: short stacking energy: -117.337 Base-Backbone interact. energy: 0.290 local terms energy: -126.329541 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -32.043 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: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -278.304656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.304656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.424802 (E_RNA) where: Base-Base interactions energy: -173.146 where: short stacking energy: -90.657 Base-Backbone interact. energy: 1.601 local terms energy: -106.880095 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -14.691 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -257.561477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.561477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.785676 (E_RNA) where: Base-Base interactions energy: -162.931 where: short stacking energy: -91.798 Base-Backbone interact. energy: -0.777 local terms energy: -94.078173 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -14.492 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -231.596752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.596752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.853020 (E_RNA) where: Base-Base interactions energy: -144.289 where: short stacking energy: -66.912 Base-Backbone interact. energy: 0.319 local terms energy: -87.882371 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -11.403 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -449.205719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.205719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.224957 (E_RNA) where: Base-Base interactions energy: -320.847 where: short stacking energy: -144.808 Base-Backbone interact. energy: -0.016 local terms energy: -128.362265 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -39.121 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: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -453.854321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.854321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.863004 (E_RNA) where: Base-Base interactions energy: -318.443 where: short stacking energy: -139.866 Base-Backbone interact. energy: -0.407 local terms energy: -135.012266 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -37.949 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: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -424.868855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.868855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.929849 (E_RNA) where: Base-Base interactions energy: -288.866 where: short stacking energy: -135.100 Base-Backbone interact. energy: -0.088 local terms energy: -135.976438 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -37.571 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: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -426.540829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.540829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.568993 (E_RNA) where: Base-Base interactions energy: -292.830 where: short stacking energy: -135.162 Base-Backbone interact. energy: 0.572 local terms energy: -134.311744 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -37.437 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: 162 Temperature: 1.100000 Total energy: -419.370931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.370931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.375983 (E_RNA) where: Base-Base interactions energy: -287.391 where: short stacking energy: -128.076 Base-Backbone interact. energy: -0.862 local terms energy: -131.123216 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -42.026 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: 162 Temperature: 1.150000 Total energy: -401.298934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.298934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.467089 (E_RNA) where: Base-Base interactions energy: -270.201 where: short stacking energy: -130.523 Base-Backbone interact. energy: -0.340 local terms energy: -130.926071 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -403.006475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.006475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.080654 (E_RNA) where: Base-Base interactions energy: -267.189 where: short stacking energy: -125.133 Base-Backbone interact. energy: -0.538 local terms energy: -135.353873 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -39.153 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: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -355.410481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.410481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.528810 (E_RNA) where: Base-Base interactions energy: -238.595 where: short stacking energy: -107.422 Base-Backbone interact. energy: -2.476 local terms energy: -114.457817 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -27.709 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: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -266.473465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.473465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.599080 (E_RNA) where: Base-Base interactions energy: -160.890 where: short stacking energy: -83.046 Base-Backbone interact. energy: -0.326 local terms energy: -105.382446 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -17.840 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -260.349435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.349435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.421714 (E_RNA) where: Base-Base interactions energy: -152.807 where: short stacking energy: -66.548 Base-Backbone interact. energy: -0.581 local terms energy: -107.033666 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -16.483 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: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -454.409228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.409228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.548078 (E_RNA) where: Base-Base interactions energy: -314.771 where: short stacking energy: -134.593 Base-Backbone interact. energy: -0.248 local terms energy: -139.528982 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -41.784 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: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -449.193621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.193621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.253398 (E_RNA) where: Base-Base interactions energy: -312.170 where: short stacking energy: -133.322 Base-Backbone interact. energy: -0.380 local terms energy: -136.702614 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -34.351 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: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -427.212632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.212632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.212632 (E_RNA) where: Base-Base interactions energy: -285.723 where: short stacking energy: -132.646 Base-Backbone interact. energy: -0.231 local terms energy: -141.258711 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -429.413646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.413646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.413646 (E_RNA) where: Base-Base interactions energy: -279.991 where: short stacking energy: -128.494 Base-Backbone interact. energy: -0.917 local terms energy: -148.505949 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 0.000 (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: 163 Temperature: 1.100000 Total energy: -408.944274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.944274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.979839 (E_RNA) where: Base-Base interactions energy: -277.106 where: short stacking energy: -121.585 Base-Backbone interact. energy: -0.175 local terms energy: -131.698656 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -40.703 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: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -419.043136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.043136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.108019 (E_RNA) where: Base-Base interactions energy: -286.806 where: short stacking energy: -136.501 Base-Backbone interact. energy: 0.581 local terms energy: -132.882653 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -41.467 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: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -337.859761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.859761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.130669 (E_RNA) where: Base-Base interactions energy: -218.778 where: short stacking energy: -111.726 Base-Backbone interact. energy: -0.308 local terms energy: -119.044659 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -25.488 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: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -359.403934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.403934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.427721 (E_RNA) where: Base-Base interactions energy: -259.954 where: short stacking energy: -105.109 Base-Backbone interact. energy: 3.409 local terms energy: -102.883370 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -29.540 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: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -280.231733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.231733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.974587 (E_RNA) where: Base-Base interactions energy: -182.503 where: short stacking energy: -92.507 Base-Backbone interact. energy: -0.298 local terms energy: -99.173384 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -19.313 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -269.375260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.375260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.413301 (E_RNA) where: Base-Base interactions energy: -198.979 where: short stacking energy: -93.348 Base-Backbone interact. energy: -0.629 local terms energy: -69.806113 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -7.379 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -4.132 tors. eta vs tors. theta energy: -15.211 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: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -461.061818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.061818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.100066 (E_RNA) where: Base-Base interactions energy: -315.872 where: short stacking energy: -140.493 Base-Backbone interact. energy: -0.723 local terms energy: -144.504543 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -42.216 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: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -447.908393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.908393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.917295 (E_RNA) where: Base-Base interactions energy: -291.035 where: short stacking energy: -140.557 Base-Backbone interact. energy: -0.559 local terms energy: -156.323315 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -43.969 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: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -440.300687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.300687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.455533 (E_RNA) where: Base-Base interactions energy: -301.158 where: short stacking energy: -148.143 Base-Backbone interact. energy: -0.013 local terms energy: -139.285142 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -43.821 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: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -428.633980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.633980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.687496 (E_RNA) where: Base-Base interactions energy: -295.174 where: short stacking energy: -141.556 Base-Backbone interact. energy: 0.352 local terms energy: -133.866216 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -41.282 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: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -417.068548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.068548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.068548 (E_RNA) where: Base-Base interactions energy: -284.809 where: short stacking energy: -126.419 Base-Backbone interact. energy: 0.522 local terms energy: -132.781912 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 0.000 (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: 164 Temperature: 1.150000 Total energy: -396.902071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.902071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.922718 (E_RNA) where: Base-Base interactions energy: -284.188 where: short stacking energy: -116.543 Base-Backbone interact. energy: -0.409 local terms energy: -112.325336 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -370.986829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.986829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.582467 (E_RNA) where: Base-Base interactions energy: -251.610 where: short stacking energy: -105.506 Base-Backbone interact. energy: 0.246 local terms energy: -120.218123 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -336.309291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.309291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.546419 (E_RNA) where: Base-Base interactions energy: -219.060 where: short stacking energy: -96.588 Base-Backbone interact. energy: -0.069 local terms energy: -117.417252 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -23.424 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -272.895632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.895632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.912554 (E_RNA) where: Base-Base interactions energy: -166.656 where: short stacking energy: -87.146 Base-Backbone interact. energy: 0.439 local terms energy: -106.695799 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -17.597 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -274.650087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.650087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.379889 (E_RNA) where: Base-Base interactions energy: -160.710 where: short stacking energy: -82.903 Base-Backbone interact. energy: -0.708 local terms energy: -113.962241 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -21.370 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: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -473.866286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.866286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.866286 (E_RNA) where: Base-Base interactions energy: -323.764 where: short stacking energy: -148.614 Base-Backbone interact. energy: -0.901 local terms energy: -149.201088 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -42.554 Dist. restrs. and SS energy: 0.000 (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: 165 Temperature: 0.950000 Total energy: -451.330593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.330593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.330593 (E_RNA) where: Base-Base interactions energy: -300.945 where: short stacking energy: -131.033 Base-Backbone interact. energy: -0.139 local terms energy: -150.247302 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -43.197 Dist. restrs. and SS energy: 0.000 (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: 165 Temperature: 1.000000 Total energy: -440.378903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.378903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.033009 (E_RNA) where: Base-Base interactions energy: -300.064 where: short stacking energy: -126.663 Base-Backbone interact. energy: -0.410 local terms energy: -141.558845 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -44.210 Dist. restrs. and SS energy: 1.654 (S_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: 165 Temperature: 1.050000 Total energy: -430.169195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.169195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.235814 (E_RNA) where: Base-Base interactions energy: -274.136 where: short stacking energy: -127.400 Base-Backbone interact. energy: -0.295 local terms energy: -155.804408 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -421.616329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.616329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.665634 (E_RNA) where: Base-Base interactions energy: -278.778 where: short stacking energy: -131.203 Base-Backbone interact. energy: -0.105 local terms energy: -142.782562 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -395.498579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.498579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.498579 (E_RNA) where: Base-Base interactions energy: -266.196 where: short stacking energy: -135.428 Base-Backbone interact. energy: -0.159 local terms energy: -129.142862 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -365.979443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.979443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.865388 (E_RNA) where: Base-Base interactions energy: -260.327 where: short stacking energy: -108.852 Base-Backbone interact. energy: -0.962 local terms energy: -107.576626 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -30.522 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -318.376347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.376347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.477689 (E_RNA) where: Base-Base interactions energy: -214.318 where: short stacking energy: -98.662 Base-Backbone interact. energy: -1.471 local terms energy: -102.689334 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -26.047 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -285.970101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.970101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.114794 (E_RNA) where: Base-Base interactions energy: -189.476 where: short stacking energy: -86.873 Base-Backbone interact. energy: -0.904 local terms energy: -95.734772 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -19.884 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: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -231.704439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.704439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.777509 (E_RNA) where: Base-Base interactions energy: -144.523 where: short stacking energy: -76.622 Base-Backbone interact. energy: -0.874 local terms energy: -86.380443 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -0.603 tors. eta vs tors. theta energy: -17.629 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -469.647312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.647312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.008914 (E_RNA) where: Base-Base interactions energy: -324.413 where: short stacking energy: -142.730 Base-Backbone interact. energy: -0.021 local terms energy: -146.575166 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -44.062 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -445.208995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.208995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.344988 (E_RNA) where: Base-Base interactions energy: -303.807 where: short stacking energy: -135.531 Base-Backbone interact. energy: -0.771 local terms energy: -140.767382 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -40.969 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: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -442.962343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.962343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.031889 (E_RNA) where: Base-Base interactions energy: -319.169 where: short stacking energy: -149.764 Base-Backbone interact. energy: -0.122 local terms energy: -123.741392 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -426.159512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.159512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.270205 (E_RNA) where: Base-Base interactions energy: -289.541 where: short stacking energy: -127.638 Base-Backbone interact. energy: -0.382 local terms energy: -136.347363 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -39.051 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -430.726145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.726145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.737880 (E_RNA) where: Base-Base interactions energy: -289.467 where: short stacking energy: -139.625 Base-Backbone interact. energy: -0.385 local terms energy: -140.886716 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -41.848 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: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -390.154834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.154834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.505906 (E_RNA) where: Base-Base interactions energy: -254.620 where: short stacking energy: -116.445 Base-Backbone interact. energy: -0.213 local terms energy: -135.673391 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -33.712 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -367.422483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.422483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.603686 (E_RNA) where: Base-Base interactions energy: -246.006 where: short stacking energy: -110.143 Base-Backbone interact. energy: -0.414 local terms energy: -121.184159 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -26.610 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: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -276.830542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.830542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.978360 (E_RNA) where: Base-Base interactions energy: -183.473 where: short stacking energy: -77.285 Base-Backbone interact. energy: 1.323 local terms energy: -94.828474 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -18.570 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -290.256762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.256762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.276010 (E_RNA) where: Base-Base interactions energy: -184.636 where: short stacking energy: -83.999 Base-Backbone interact. energy: -0.384 local terms energy: -105.256256 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -16.369 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: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -269.032394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.032394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.185084 (E_RNA) where: Base-Base interactions energy: -177.533 where: short stacking energy: -78.252 Base-Backbone interact. energy: 0.828 local terms energy: -92.479397 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -13.200 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: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -463.878677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.878677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.026065 (E_RNA) where: Base-Base interactions energy: -320.429 where: short stacking energy: -144.294 Base-Backbone interact. energy: -0.638 local terms energy: -144.959082 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -42.040 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -460.492819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.492819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.492819 (E_RNA) where: Base-Base interactions energy: -319.352 where: short stacking energy: -136.372 Base-Backbone interact. energy: 2.985 local terms energy: -144.125460 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -443.898620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.898620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.035093 (E_RNA) where: Base-Base interactions energy: -301.047 where: short stacking energy: -133.566 Base-Backbone interact. energy: -0.812 local terms energy: -142.176374 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -36.449 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: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -430.255740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.255740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.644028 (E_RNA) where: Base-Base interactions energy: -284.118 where: short stacking energy: -125.821 Base-Backbone interact. energy: -0.250 local terms energy: -146.276037 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -392.244765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.244765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.444695 (E_RNA) where: Base-Base interactions energy: -258.519 where: short stacking energy: -126.310 Base-Backbone interact. energy: -0.201 local terms energy: -133.724296 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -34.829 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -393.566291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.566291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.711617 (E_RNA) where: Base-Base interactions energy: -264.331 where: short stacking energy: -118.129 Base-Backbone interact. energy: -0.705 local terms energy: -128.675025 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -31.900 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -335.404744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.404744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.412667 (E_RNA) where: Base-Base interactions energy: -222.760 where: short stacking energy: -102.535 Base-Backbone interact. energy: -0.168 local terms energy: -112.484319 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -23.841 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -305.983772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.983772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.052070 (E_RNA) where: Base-Base interactions energy: -203.116 where: short stacking energy: -93.555 Base-Backbone interact. energy: -0.047 local terms energy: -102.888688 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -17.914 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: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -260.583458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.583458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.667773 (E_RNA) where: Base-Base interactions energy: -158.634 where: short stacking energy: -77.959 Base-Backbone interact. energy: 0.287 local terms energy: -102.320733 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -22.754 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: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -251.975921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.975921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.005680 (E_RNA) where: Base-Base interactions energy: -171.971 where: short stacking energy: -69.799 Base-Backbone interact. energy: -0.245 local terms energy: -79.790076 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -12.762 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -12.806 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: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -459.046762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.046762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.120391 (E_RNA) where: Base-Base interactions energy: -313.995 where: short stacking energy: -145.251 Base-Backbone interact. energy: -0.008 local terms energy: -145.116921 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -40.946 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: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -453.879786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.879786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.017529 (E_RNA) where: Base-Base interactions energy: -320.969 where: short stacking energy: -144.202 Base-Backbone interact. energy: -0.033 local terms energy: -133.015583 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -40.668 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: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -438.022523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.022523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.095281 (E_RNA) where: Base-Base interactions energy: -308.866 where: short stacking energy: -137.379 Base-Backbone interact. energy: -1.323 local terms energy: -127.906028 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -434.626460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.626460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.343892 (E_RNA) where: Base-Base interactions energy: -292.453 where: short stacking energy: -141.004 Base-Backbone interact. energy: -0.281 local terms energy: -143.610525 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -44.030 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -389.272915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.272915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.345467 (E_RNA) where: Base-Base interactions energy: -267.600 where: short stacking energy: -123.591 Base-Backbone interact. energy: 0.669 local terms energy: -122.414780 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -29.920 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: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -401.099820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.099820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.411305 (E_RNA) where: Base-Base interactions energy: -276.647 where: short stacking energy: -125.884 Base-Backbone interact. energy: -0.090 local terms energy: -124.674586 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -37.899 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: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -331.009670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.009670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.071628 (E_RNA) where: Base-Base interactions energy: -229.010 where: short stacking energy: -107.947 Base-Backbone interact. energy: -0.084 local terms energy: -101.977483 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -23.648 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: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -304.769516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.769516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.789520 (E_RNA) where: Base-Base interactions energy: -209.529 where: short stacking energy: -84.474 Base-Backbone interact. energy: -0.350 local terms energy: -94.910592 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -21.605 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: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -266.076201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.076201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.450575 (E_RNA) where: Base-Base interactions energy: -161.346 where: short stacking energy: -88.746 Base-Backbone interact. energy: 0.183 local terms energy: -105.288430 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -18.681 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -232.258564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.258564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.275583 (E_RNA) where: Base-Base interactions energy: -130.064 where: short stacking energy: -62.041 Base-Backbone interact. energy: 0.720 local terms energy: -102.932220 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -4.654 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: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -445.803993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.803993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.824438 (E_RNA) where: Base-Base interactions energy: -311.058 where: short stacking energy: -145.177 Base-Backbone interact. energy: -0.071 local terms energy: -134.695007 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -39.913 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: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -459.769712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.769712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.772512 (E_RNA) where: Base-Base interactions energy: -323.743 where: short stacking energy: -138.141 Base-Backbone interact. energy: -0.011 local terms energy: -136.018923 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -442.638658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.638658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.749014 (E_RNA) where: Base-Base interactions energy: -303.171 where: short stacking energy: -136.804 Base-Backbone interact. energy: 0.023 local terms energy: -139.601074 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -41.220 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: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -400.213470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.213470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.213470 (E_RNA) where: Base-Base interactions energy: -270.805 where: short stacking energy: -121.490 Base-Backbone interact. energy: -1.158 local terms energy: -128.251229 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -30.958 Dist. restrs. and SS energy: 0.000 (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: 169 Temperature: 1.100000 Total energy: -431.623880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.623880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.466402 (E_RNA) where: Base-Base interactions energy: -296.351 where: short stacking energy: -133.754 Base-Backbone interact. energy: -0.143 local terms energy: -135.971820 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -41.589 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -400.998589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.998589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.117803 (E_RNA) where: Base-Base interactions energy: -271.775 where: short stacking energy: -122.088 Base-Backbone interact. energy: -0.695 local terms energy: -128.647275 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -34.005 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: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -333.902469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.902469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.909630 (E_RNA) where: Base-Base interactions energy: -217.264 where: short stacking energy: -109.587 Base-Backbone interact. energy: -0.381 local terms energy: -116.264781 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -24.054 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: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -290.443171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.443171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.546623 (E_RNA) where: Base-Base interactions energy: -191.838 where: short stacking energy: -94.037 Base-Backbone interact. energy: 0.756 local terms energy: -99.464287 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -15.912 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: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -243.653542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.653542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.821016 (E_RNA) where: Base-Base interactions energy: -154.380 where: short stacking energy: -76.568 Base-Backbone interact. energy: -1.201 local terms energy: -88.239982 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -9.308 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -279.035761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.035761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.091791 (E_RNA) where: Base-Base interactions energy: -180.717 where: short stacking energy: -82.000 Base-Backbone interact. energy: -0.676 local terms energy: -97.698562 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -16.437 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -469.144857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.144857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.163876 (E_RNA) where: Base-Base interactions energy: -325.515 where: short stacking energy: -147.278 Base-Backbone interact. energy: -0.007 local terms energy: -143.641550 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -41.327 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: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -452.402502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.402502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.465797 (E_RNA) where: Base-Base interactions energy: -304.944 where: short stacking energy: -140.158 Base-Backbone interact. energy: -1.216 local terms energy: -146.305680 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -43.021 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -430.428556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.428556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.480376 (E_RNA) where: Base-Base interactions energy: -287.647 where: short stacking energy: -137.645 Base-Backbone interact. energy: -0.522 local terms energy: -142.311616 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -42.699 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: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -411.851541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.851541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.893304 (E_RNA) where: Base-Base interactions energy: -281.622 where: short stacking energy: -140.211 Base-Backbone interact. energy: -0.904 local terms energy: -129.367605 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -40.701 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -409.042304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.042304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.116859 (E_RNA) where: Base-Base interactions energy: -284.114 where: short stacking energy: -118.951 Base-Backbone interact. energy: -0.085 local terms energy: -124.918211 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -395.625976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.625976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.813444 (E_RNA) where: Base-Base interactions energy: -260.255 where: short stacking energy: -116.450 Base-Backbone interact. energy: -0.241 local terms energy: -135.317442 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -315.837994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.837994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.852222 (E_RNA) where: Base-Base interactions energy: -194.928 where: short stacking energy: -90.951 Base-Backbone interact. energy: -1.417 local terms energy: -119.506374 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -24.525 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -281.886603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.886603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.989348 (E_RNA) where: Base-Base interactions energy: -182.349 where: short stacking energy: -92.246 Base-Backbone interact. energy: -0.210 local terms energy: -99.430676 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -17.334 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: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -241.558175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.558175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.637636 (E_RNA) where: Base-Base interactions energy: -148.857 where: short stacking energy: -63.049 Base-Backbone interact. energy: 0.451 local terms energy: -93.231109 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -6.952 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: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -234.861582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.861582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.169225 (E_RNA) where: Base-Base interactions energy: -146.485 where: short stacking energy: -61.420 Base-Backbone interact. energy: -1.272 local terms energy: -87.412725 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -6.057 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: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -449.575892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.575892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.748095 (E_RNA) where: Base-Base interactions energy: -320.716 where: short stacking energy: -151.389 Base-Backbone interact. energy: -0.001 local terms energy: -129.031095 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -42.084 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -438.614553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.614553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.637681 (E_RNA) where: Base-Base interactions energy: -294.236 where: short stacking energy: -129.549 Base-Backbone interact. energy: -0.523 local terms energy: -143.878864 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -437.443535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.443535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.514858 (E_RNA) where: Base-Base interactions energy: -304.889 where: short stacking energy: -141.943 Base-Backbone interact. energy: -0.002 local terms energy: -132.623474 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -418.473765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.473765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.597772 (E_RNA) where: Base-Base interactions energy: -287.503 where: short stacking energy: -117.393 Base-Backbone interact. energy: -1.027 local terms energy: -130.067647 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -32.793 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: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -395.487249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.487249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.841024 (E_RNA) where: Base-Base interactions energy: -283.077 where: short stacking energy: -108.950 Base-Backbone interact. energy: -1.399 local terms energy: -112.365044 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -31.957 Dist. restrs. and SS energy: 1.354 (S_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: 171 Temperature: 1.150000 Total energy: -394.589125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.589125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.608799 (E_RNA) where: Base-Base interactions energy: -275.019 where: short stacking energy: -137.887 Base-Backbone interact. energy: -0.759 local terms energy: -118.830925 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -35.018 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: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -318.409266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.409266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.706852 (E_RNA) where: Base-Base interactions energy: -204.518 where: short stacking energy: -102.791 Base-Backbone interact. energy: -1.012 local terms energy: -113.177373 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -24.788 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -304.072400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.072400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.072400 (E_RNA) where: Base-Base interactions energy: -191.711 where: short stacking energy: -80.027 Base-Backbone interact. energy: -0.610 local terms energy: -111.752081 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -20.384 Dist. restrs. and SS energy: 0.000 (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: 171 Temperature: 1.300000 Total energy: -263.203111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.203111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.235355 (E_RNA) where: Base-Base interactions energy: -154.221 where: short stacking energy: -77.813 Base-Backbone interact. energy: -0.356 local terms energy: -108.659064 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -15.627 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: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -247.046086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.046086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.285136 (E_RNA) where: Base-Base interactions energy: -170.899 where: short stacking energy: -77.047 Base-Backbone interact. energy: -2.358 local terms energy: -74.028504 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -7.586 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -455.707290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.707290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.811927 (E_RNA) where: Base-Base interactions energy: -305.144 where: short stacking energy: -137.984 Base-Backbone interact. energy: -0.078 local terms energy: -150.590144 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -40.185 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: 172 Temperature: 0.950000 Total energy: -450.842377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.842377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.027419 (E_RNA) where: Base-Base interactions energy: -300.253 where: short stacking energy: -134.664 Base-Backbone interact. energy: -0.008 local terms energy: -150.766561 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -445.970435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.970435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.061210 (E_RNA) where: Base-Base interactions energy: -301.017 where: short stacking energy: -143.464 Base-Backbone interact. energy: -0.152 local terms energy: -144.892142 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -42.504 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: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -428.610077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.610077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.745683 (E_RNA) where: Base-Base interactions energy: -296.292 where: short stacking energy: -134.689 Base-Backbone interact. energy: -0.123 local terms energy: -132.330654 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -35.206 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -409.671127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.671127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.053466 (E_RNA) where: Base-Base interactions energy: -286.807 where: short stacking energy: -110.941 Base-Backbone interact. energy: -0.105 local terms energy: -125.141086 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -400.247690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.247690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.387077 (E_RNA) where: Base-Base interactions energy: -264.205 where: short stacking energy: -110.499 Base-Backbone interact. energy: -0.510 local terms energy: -135.671494 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -35.098 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: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -323.111847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.111847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.120068 (E_RNA) where: Base-Base interactions energy: -204.876 where: short stacking energy: -92.564 Base-Backbone interact. energy: -1.031 local terms energy: -117.213394 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -30.143 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -310.871404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.871404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.445009 (E_RNA) where: Base-Base interactions energy: -194.568 where: short stacking energy: -99.030 Base-Backbone interact. energy: -2.067 local terms energy: -114.809891 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -26.541 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -270.912078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.912078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.927980 (E_RNA) where: Base-Base interactions energy: -172.991 where: short stacking energy: -88.803 Base-Backbone interact. energy: -0.256 local terms energy: -97.680160 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -23.013 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: 172 Temperature: 1.350000 Total energy: -253.981171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.981171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.222442 (E_RNA) where: Base-Base interactions energy: -165.319 where: short stacking energy: -86.150 Base-Backbone interact. energy: 0.802 local terms energy: -89.705145 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -17.600 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -470.366375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.366375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.376472 (E_RNA) where: Base-Base interactions energy: -317.011 where: short stacking energy: -144.438 Base-Backbone interact. energy: -0.002 local terms energy: -153.363581 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -450.845100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.845100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.000437 (E_RNA) where: Base-Base interactions energy: -321.719 where: short stacking energy: -141.649 Base-Backbone interact. energy: -0.490 local terms energy: -128.792043 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -446.243315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.243315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.255950 (E_RNA) where: Base-Base interactions energy: -302.181 where: short stacking energy: -137.174 Base-Backbone interact. energy: -0.587 local terms energy: -143.487625 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -42.252 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: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -431.128848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.128848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.471422 (E_RNA) where: Base-Base interactions energy: -288.373 where: short stacking energy: -120.495 Base-Backbone interact. energy: -0.599 local terms energy: -142.499201 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -39.516 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: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -386.665563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.665563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.665563 (E_RNA) where: Base-Base interactions energy: -271.973 where: short stacking energy: -129.019 Base-Backbone interact. energy: -0.495 local terms energy: -114.197517 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -29.071 Dist. restrs. and SS energy: 0.000 (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: 173 Temperature: 1.150000 Total energy: -372.679155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.679155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.723466 (E_RNA) where: Base-Base interactions energy: -256.008 where: short stacking energy: -120.108 Base-Backbone interact. energy: -0.422 local terms energy: -116.293475 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -30.629 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: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -317.493378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.493378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.009440 (E_RNA) where: Base-Base interactions energy: -209.648 where: short stacking energy: -91.020 Base-Backbone interact. energy: 0.282 local terms energy: -108.642939 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -15.722 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -344.307342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.307342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.413922 (E_RNA) where: Base-Base interactions energy: -226.200 where: short stacking energy: -97.113 Base-Backbone interact. energy: -1.056 local terms energy: -117.158301 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -22.867 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: 173 Temperature: 1.300000 Total energy: -252.610307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.610307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.653616 (E_RNA) where: Base-Base interactions energy: -163.037 where: short stacking energy: -75.695 Base-Backbone interact. energy: -0.993 local terms energy: -88.623813 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -10.718 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: 173 Temperature: 1.350000 Total energy: -252.848804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.848804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.001629 (E_RNA) where: Base-Base interactions energy: -150.300 where: short stacking energy: -83.081 Base-Backbone interact. energy: -0.076 local terms energy: -102.626050 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -17.398 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: 174 Temperature: 0.900000 Total energy: -458.605964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.605964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.605964 (E_RNA) where: Base-Base interactions energy: -308.275 where: short stacking energy: -149.522 Base-Backbone interact. energy: -1.873 local terms energy: -148.458162 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -43.162 Dist. restrs. and SS energy: 0.000 (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: 174 Temperature: 0.950000 Total energy: -448.425415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.425415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.498555 (E_RNA) where: Base-Base interactions energy: -304.511 where: short stacking energy: -143.317 Base-Backbone interact. energy: -0.552 local terms energy: -143.435555 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -42.624 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -442.701114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.701114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.723851 (E_RNA) where: Base-Base interactions energy: -309.069 where: short stacking energy: -133.689 Base-Backbone interact. energy: -0.876 local terms energy: -132.778816 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -36.293 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: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -408.987630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.987630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.124752 (E_RNA) where: Base-Base interactions energy: -271.949 where: short stacking energy: -118.194 Base-Backbone interact. energy: 0.374 local terms energy: -137.550345 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -33.466 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: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -413.236091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.236091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.323743 (E_RNA) where: Base-Base interactions energy: -279.246 where: short stacking energy: -120.331 Base-Backbone interact. energy: -0.129 local terms energy: -133.948645 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -39.123 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: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -344.418678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.418678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.418678 (E_RNA) where: Base-Base interactions energy: -230.335 where: short stacking energy: -103.965 Base-Backbone interact. energy: 0.474 local terms energy: -114.557807 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -23.426 Dist. restrs. and SS energy: 0.000 (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: 174 Temperature: 1.200000 Total energy: -331.394509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.394509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.540118 (E_RNA) where: Base-Base interactions energy: -228.385 where: short stacking energy: -105.282 Base-Backbone interact. energy: -0.965 local terms energy: -102.189990 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -22.769 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -302.300047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.300047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.766739 (E_RNA) where: Base-Base interactions energy: -186.551 where: short stacking energy: -83.028 Base-Backbone interact. energy: -0.142 local terms energy: -116.073111 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -18.187 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: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -290.203743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.203743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.816740 (E_RNA) where: Base-Base interactions energy: -187.468 where: short stacking energy: -83.715 Base-Backbone interact. energy: -0.309 local terms energy: -103.040109 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -21.607 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -262.608456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.608456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.762450 (E_RNA) where: Base-Base interactions energy: -170.752 where: short stacking energy: -77.909 Base-Backbone interact. energy: 2.459 local terms energy: -94.469473 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -17.684 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: 175 Temperature: 0.900000 Total energy: -440.622762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.622762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.695739 (E_RNA) where: Base-Base interactions energy: -290.537 where: short stacking energy: -142.760 Base-Backbone interact. energy: -0.862 local terms energy: -149.296675 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -40.237 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: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -450.373862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.373862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.447934 (E_RNA) where: Base-Base interactions energy: -311.434 where: short stacking energy: -140.015 Base-Backbone interact. energy: -0.016 local terms energy: -138.998668 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -42.540 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: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -438.430392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.430392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.654163 (E_RNA) where: Base-Base interactions energy: -301.517 where: short stacking energy: -133.401 Base-Backbone interact. energy: -0.665 local terms energy: -136.472655 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -424.334013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.334013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.454557 (E_RNA) where: Base-Base interactions energy: -287.685 where: short stacking energy: -132.489 Base-Backbone interact. energy: 0.688 local terms energy: -137.457963 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -38.774 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: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -384.235142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.235142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.255935 (E_RNA) where: Base-Base interactions energy: -263.422 where: short stacking energy: -102.521 Base-Backbone interact. energy: -0.194 local terms energy: -120.639932 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -29.229 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: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -364.414932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.414932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.690212 (E_RNA) where: Base-Base interactions energy: -246.240 where: short stacking energy: -106.934 Base-Backbone interact. energy: -0.185 local terms energy: -118.264901 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -25.387 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: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -339.674680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.674680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.740938 (E_RNA) where: Base-Base interactions energy: -230.210 where: short stacking energy: -101.418 Base-Backbone interact. energy: -0.725 local terms energy: -108.805716 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -23.344 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: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -331.359677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.359677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.783039 (E_RNA) where: Base-Base interactions energy: -221.637 where: short stacking energy: -107.614 Base-Backbone interact. energy: -1.104 local terms energy: -109.041912 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -21.736 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -257.594433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.594433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.626203 (E_RNA) where: Base-Base interactions energy: -146.697 where: short stacking energy: -77.833 Base-Backbone interact. energy: 0.292 local terms energy: -111.221473 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -16.304 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: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -282.642316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.642316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.851466 (E_RNA) where: Base-Base interactions energy: -176.150 where: short stacking energy: -93.285 Base-Backbone interact. energy: -0.868 local terms energy: -105.833151 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -18.661 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: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -468.716447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.716447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.765343 (E_RNA) where: Base-Base interactions energy: -321.966 where: short stacking energy: -146.520 Base-Backbone interact. energy: -0.016 local terms energy: -146.782909 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -444.649051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.649051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.794043 (E_RNA) where: Base-Base interactions energy: -294.825 where: short stacking energy: -141.535 Base-Backbone interact. energy: -0.404 local terms energy: -149.564854 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -43.754 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: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -440.851143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.851143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.877704 (E_RNA) where: Base-Base interactions energy: -297.977 where: short stacking energy: -139.365 Base-Backbone interact. energy: -0.036 local terms energy: -142.864591 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -45.772 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: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -410.783564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.783564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.783564 (E_RNA) where: Base-Base interactions energy: -293.641 where: short stacking energy: -126.628 Base-Backbone interact. energy: 1.934 local terms energy: -119.076121 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -32.650 Dist. restrs. and SS energy: 0.000 (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: 176 Temperature: 1.100000 Total energy: -396.454712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.454712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.534873 (E_RNA) where: Base-Base interactions energy: -270.652 where: short stacking energy: -118.397 Base-Backbone interact. energy: -0.573 local terms energy: -125.309403 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -33.922 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: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -373.968843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.968843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.968843 (E_RNA) where: Base-Base interactions energy: -261.962 where: short stacking energy: -119.102 Base-Backbone interact. energy: -0.186 local terms energy: -111.820747 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -26.792 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: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -313.072355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.072355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.097641 (E_RNA) where: Base-Base interactions energy: -209.732 where: short stacking energy: -94.730 Base-Backbone interact. energy: -0.069 local terms energy: -103.296529 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -18.550 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -325.354921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.354921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.587713 (E_RNA) where: Base-Base interactions energy: -209.333 where: short stacking energy: -100.744 Base-Backbone interact. energy: -0.381 local terms energy: -115.873193 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -21.750 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: 176 Temperature: 1.300000 Total energy: -278.418053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.418053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.527079 (E_RNA) where: Base-Base interactions energy: -178.107 where: short stacking energy: -83.680 Base-Backbone interact. energy: -0.265 local terms energy: -100.155113 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -22.575 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: 176 Temperature: 1.350000 Total energy: -246.671587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.671587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.007444 (E_RNA) where: Base-Base interactions energy: -164.802 where: short stacking energy: -66.980 Base-Backbone interact. energy: -0.503 local terms energy: -81.703070 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -13.345 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -456.640553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.640553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.705814 (E_RNA) where: Base-Base interactions energy: -310.266 where: short stacking energy: -149.383 Base-Backbone interact. energy: 0.150 local terms energy: -146.589794 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -39.680 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: 177 Temperature: 0.950000 Total energy: -457.560262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.560262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.636121 (E_RNA) where: Base-Base interactions energy: -318.157 where: short stacking energy: -145.722 Base-Backbone interact. energy: -0.002 local terms energy: -139.476637 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -41.149 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: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -434.402602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.402602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.466745 (E_RNA) where: Base-Base interactions energy: -295.744 where: short stacking energy: -128.109 Base-Backbone interact. energy: 0.166 local terms energy: -138.888496 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -419.872885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.872885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.872885 (E_RNA) where: Base-Base interactions energy: -286.153 where: short stacking energy: -121.261 Base-Backbone interact. energy: -0.805 local terms energy: -132.914633 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -32.870 Dist. restrs. and SS energy: 0.000 (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: 177 Temperature: 1.100000 Total energy: -417.388529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.388529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.389939 (E_RNA) where: Base-Base interactions energy: -287.975 where: short stacking energy: -121.301 Base-Backbone interact. energy: -1.111 local terms energy: -128.304176 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -30.560 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: 177 Temperature: 1.150000 Total energy: -400.178831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.178831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.219075 (E_RNA) where: Base-Base interactions energy: -265.950 where: short stacking energy: -121.502 Base-Backbone interact. energy: -0.300 local terms energy: -133.969031 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -33.217 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: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -310.693130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.693130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.845017 (E_RNA) where: Base-Base interactions energy: -205.657 where: short stacking energy: -98.541 Base-Backbone interact. energy: 0.821 local terms energy: -106.009074 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -16.508 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: 177 Temperature: 1.250000 Total energy: -271.584440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.584440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.594890 (E_RNA) where: Base-Base interactions energy: -182.146 where: short stacking energy: -79.602 Base-Backbone interact. energy: -0.577 local terms energy: -88.872680 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -13.661 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: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -280.837486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.837486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.237446 (E_RNA) where: Base-Base interactions energy: -181.442 where: short stacking energy: -85.668 Base-Backbone interact. energy: -0.790 local terms energy: -99.005305 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -21.040 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -249.274324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.274324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.077770 (E_RNA) where: Base-Base interactions energy: -158.816 where: short stacking energy: -72.955 Base-Backbone interact. energy: -0.116 local terms energy: -91.145694 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -15.539 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -455.814677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.814677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.856226 (E_RNA) where: Base-Base interactions energy: -308.277 where: short stacking energy: -150.517 Base-Backbone interact. energy: -0.006 local terms energy: -147.573534 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -46.182 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: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -451.641459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.641459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.641459 (E_RNA) where: Base-Base interactions energy: -309.175 where: short stacking energy: -140.553 Base-Backbone interact. energy: -0.074 local terms energy: -142.393267 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 0.000 (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: 178 Temperature: 1.000000 Total energy: -442.023353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.023353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.190892 (E_RNA) where: Base-Base interactions energy: -297.382 where: short stacking energy: -135.393 Base-Backbone interact. energy: -0.005 local terms energy: -144.803522 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -39.696 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: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -405.863913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.863913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.988990 (E_RNA) where: Base-Base interactions energy: -282.689 where: short stacking energy: -129.038 Base-Backbone interact. energy: -0.285 local terms energy: -123.015263 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -36.038 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: 178 Temperature: 1.100000 Total energy: -417.152486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.152486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.274447 (E_RNA) where: Base-Base interactions energy: -282.368 where: short stacking energy: -115.948 Base-Backbone interact. energy: -0.796 local terms energy: -134.111090 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -34.540 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: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -398.165985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.165985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.201671 (E_RNA) where: Base-Base interactions energy: -262.604 where: short stacking energy: -114.623 Base-Backbone interact. energy: -0.691 local terms energy: -134.905827 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -32.603 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: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -308.109809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.109809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.169134 (E_RNA) where: Base-Base interactions energy: -205.156 where: short stacking energy: -105.459 Base-Backbone interact. energy: -2.114 local terms energy: -100.899016 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -21.213 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: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -339.977332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.977332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.141674 (E_RNA) where: Base-Base interactions energy: -220.984 where: short stacking energy: -113.487 Base-Backbone interact. energy: -0.176 local terms energy: -118.981718 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -26.492 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: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -276.390487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.390487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.505275 (E_RNA) where: Base-Base interactions energy: -179.754 where: short stacking energy: -98.253 Base-Backbone interact. energy: -0.184 local terms energy: -96.567963 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -21.798 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: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -245.443155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.443155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.588192 (E_RNA) where: Base-Base interactions energy: -151.540 where: short stacking energy: -73.052 Base-Backbone interact. energy: -0.114 local terms energy: -93.934827 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -11.399 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: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -466.344356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.344356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.450028 (E_RNA) where: Base-Base interactions energy: -314.062 where: short stacking energy: -151.621 Base-Backbone interact. energy: -0.001 local terms energy: -152.387095 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -463.892477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.892477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.040519 (E_RNA) where: Base-Base interactions energy: -321.083 where: short stacking energy: -147.874 Base-Backbone interact. energy: -0.840 local terms energy: -142.117609 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -40.043 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: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -447.525155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.525155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.525155 (E_RNA) where: Base-Base interactions energy: -306.737 where: short stacking energy: -140.705 Base-Backbone interact. energy: 0.282 local terms energy: -141.069956 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -413.209197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.209197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.231435 (E_RNA) where: Base-Base interactions energy: -276.147 where: short stacking energy: -125.895 Base-Backbone interact. energy: -0.914 local terms energy: -136.171057 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -36.365 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: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -396.963562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.963562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.988520 (E_RNA) where: Base-Base interactions energy: -279.472 where: short stacking energy: -121.776 Base-Backbone interact. energy: -2.423 local terms energy: -115.093381 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -30.404 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: 179 Temperature: 1.150000 Total energy: -362.711000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.711000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.711000 (E_RNA) where: Base-Base interactions energy: -234.663 where: short stacking energy: -102.685 Base-Backbone interact. energy: -0.469 local terms energy: -127.579500 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -29.232 Dist. restrs. and SS energy: 0.000 (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: 179 Temperature: 1.200000 Total energy: -339.599762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.599762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.655960 (E_RNA) where: Base-Base interactions energy: -230.646 where: short stacking energy: -112.947 Base-Backbone interact. energy: -0.290 local terms energy: -108.719915 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -30.789 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: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -350.533187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.533187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.545018 (E_RNA) where: Base-Base interactions energy: -233.925 where: short stacking energy: -103.431 Base-Backbone interact. energy: 0.973 local terms energy: -117.592213 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -29.326 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: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -247.913700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.913700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.139324 (E_RNA) where: Base-Base interactions energy: -149.953 where: short stacking energy: -87.833 Base-Backbone interact. energy: -0.184 local terms energy: -98.002374 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -14.953 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -246.058454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.058454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.097420 (E_RNA) where: Base-Base interactions energy: -137.775 where: short stacking energy: -68.467 Base-Backbone interact. energy: -0.656 local terms energy: -107.666779 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -14.736 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -463.220389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.220389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.239300 (E_RNA) where: Base-Base interactions energy: -320.894 where: short stacking energy: -146.845 Base-Backbone interact. energy: -0.223 local terms energy: -142.122311 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -40.986 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: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -444.523431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.523431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.691187 (E_RNA) where: Base-Base interactions energy: -297.804 where: short stacking energy: -136.264 Base-Backbone interact. energy: -0.030 local terms energy: -146.857402 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -37.859 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -440.753646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.753646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.231839 (E_RNA) where: Base-Base interactions energy: -302.222 where: short stacking energy: -130.189 Base-Backbone interact. energy: -0.246 local terms energy: -138.763789 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -40.266 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: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -405.173761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.173761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.209116 (E_RNA) where: Base-Base interactions energy: -285.039 where: short stacking energy: -123.007 Base-Backbone interact. energy: -0.147 local terms energy: -120.022945 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -33.448 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -404.128655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.128655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.144883 (E_RNA) where: Base-Base interactions energy: -288.943 where: short stacking energy: -120.161 Base-Backbone interact. energy: -0.478 local terms energy: -114.723358 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -31.345 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -342.260521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.260521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.277854 (E_RNA) where: Base-Base interactions energy: -235.669 where: short stacking energy: -110.219 Base-Backbone interact. energy: -0.228 local terms energy: -106.380785 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -26.633 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -340.349345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.349345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.486266 (E_RNA) where: Base-Base interactions energy: -217.622 where: short stacking energy: -100.972 Base-Backbone interact. energy: -0.727 local terms energy: -122.137950 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -27.236 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: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -318.072948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.072948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.145361 (E_RNA) where: Base-Base interactions energy: -207.733 where: short stacking energy: -103.760 Base-Backbone interact. energy: -0.535 local terms energy: -109.877043 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -28.532 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: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -254.778053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.778053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.865315 (E_RNA) where: Base-Base interactions energy: -147.257 where: short stacking energy: -73.693 Base-Backbone interact. energy: -0.172 local terms energy: -107.437081 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -13.489 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: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -264.036905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.036905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.057068 (E_RNA) where: Base-Base interactions energy: -167.010 where: short stacking energy: -86.333 Base-Backbone interact. energy: -0.174 local terms energy: -96.872370 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -25.168 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: 181 Temperature: 0.900000 Total energy: -466.203753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.203753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.203753 (E_RNA) where: Base-Base interactions energy: -311.190 where: short stacking energy: -146.575 Base-Backbone interact. energy: -1.264 local terms energy: -153.750083 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -43.514 Dist. restrs. and SS energy: 0.000 (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: 181 Temperature: 0.950000 Total energy: -445.313333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.313333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.438092 (E_RNA) where: Base-Base interactions energy: -299.383 where: short stacking energy: -137.364 Base-Backbone interact. energy: -0.678 local terms energy: -145.377373 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -42.356 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -441.876799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.876799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.921970 (E_RNA) where: Base-Base interactions energy: -303.987 where: short stacking energy: -123.514 Base-Backbone interact. energy: -0.155 local terms energy: -137.779322 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -31.694 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -423.151189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.151189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.744758 (E_RNA) where: Base-Base interactions energy: -282.929 where: short stacking energy: -117.333 Base-Backbone interact. energy: -0.787 local terms energy: -140.028772 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -33.293 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -382.965233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.965233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.976661 (E_RNA) where: Base-Base interactions energy: -268.530 where: short stacking energy: -120.694 Base-Backbone interact. energy: 0.048 local terms energy: -114.494480 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -27.823 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: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -371.954733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.954733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.954733 (E_RNA) where: Base-Base interactions energy: -250.557 where: short stacking energy: -104.585 Base-Backbone interact. energy: -0.195 local terms energy: -121.203078 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -29.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -310.849024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.849024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.937504 (E_RNA) where: Base-Base interactions energy: -203.918 where: short stacking energy: -96.583 Base-Backbone interact. energy: -0.667 local terms energy: -106.351922 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -23.035 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -275.531362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.531362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.639882 (E_RNA) where: Base-Base interactions energy: -174.753 where: short stacking energy: -86.598 Base-Backbone interact. energy: -0.187 local terms energy: -100.700310 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -18.157 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -318.837239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.837239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.871669 (E_RNA) where: Base-Base interactions energy: -212.546 where: short stacking energy: -101.622 Base-Backbone interact. energy: -0.418 local terms energy: -105.907514 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -25.300 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -239.107023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.107023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.298132 (E_RNA) where: Base-Base interactions energy: -154.433 where: short stacking energy: -70.814 Base-Backbone interact. energy: -0.993 local terms energy: -83.872596 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -11.335 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: 182 Temperature: 0.900000 Total energy: -453.735211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.735211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.767063 (E_RNA) where: Base-Base interactions energy: -311.905 where: short stacking energy: -135.312 Base-Backbone interact. energy: 0.891 local terms energy: -142.753355 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -447.813389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.813389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.813389 (E_RNA) where: Base-Base interactions energy: -309.225 where: short stacking energy: -149.890 Base-Backbone interact. energy: -0.205 local terms energy: -138.383218 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -43.988 Dist. restrs. and SS energy: 0.000 (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: 182 Temperature: 1.000000 Total energy: -441.879091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.879091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.916207 (E_RNA) where: Base-Base interactions energy: -311.065 where: short stacking energy: -133.444 Base-Backbone interact. energy: -0.136 local terms energy: -130.716160 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -31.082 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: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -429.428555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.428555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.613532 (E_RNA) where: Base-Base interactions energy: -294.014 where: short stacking energy: -128.415 Base-Backbone interact. energy: -0.762 local terms energy: -134.837596 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -411.740498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.740498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.750366 (E_RNA) where: Base-Base interactions energy: -284.068 where: short stacking energy: -128.009 Base-Backbone interact. energy: 0.309 local terms energy: -127.991213 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -36.194 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: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -357.685529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.685529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.235558 (E_RNA) where: Base-Base interactions energy: -244.126 where: short stacking energy: -106.336 Base-Backbone interact. energy: -0.397 local terms energy: -113.713336 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -28.448 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -306.920763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.920763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.963532 (E_RNA) where: Base-Base interactions energy: -193.995 where: short stacking energy: -87.695 Base-Backbone interact. energy: 1.098 local terms energy: -114.066683 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -19.453 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: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -285.771148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.771148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.821831 (E_RNA) where: Base-Base interactions energy: -190.186 where: short stacking energy: -98.008 Base-Backbone interact. energy: -0.207 local terms energy: -95.428693 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -24.282 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: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -276.989271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.989271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.002311 (E_RNA) where: Base-Base interactions energy: -180.653 where: short stacking energy: -84.990 Base-Backbone interact. energy: -0.330 local terms energy: -96.019630 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -15.170 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -231.474551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.474551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.746798 (E_RNA) where: Base-Base interactions energy: -130.282 where: short stacking energy: -59.684 Base-Backbone interact. energy: -0.696 local terms energy: -100.768473 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -10.756 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: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -458.012010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.012010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.032848 (E_RNA) where: Base-Base interactions energy: -325.881 where: short stacking energy: -141.982 Base-Backbone interact. energy: -0.182 local terms energy: -131.969948 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -42.256 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -448.845252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.845252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.025989 (E_RNA) where: Base-Base interactions energy: -310.877 where: short stacking energy: -141.832 Base-Backbone interact. energy: -0.274 local terms energy: -137.875574 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -425.727556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.727556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.727556 (E_RNA) where: Base-Base interactions energy: -302.526 where: short stacking energy: -125.620 Base-Backbone interact. energy: -1.707 local terms energy: -121.494993 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -33.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -409.274708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.274708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.300513 (E_RNA) where: Base-Base interactions energy: -275.252 where: short stacking energy: -127.721 Base-Backbone interact. energy: -0.019 local terms energy: -134.029038 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -409.918350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.918350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.992359 (E_RNA) where: Base-Base interactions energy: -293.392 where: short stacking energy: -130.267 Base-Backbone interact. energy: -0.242 local terms energy: -116.357808 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -32.113 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: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -377.870180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.870180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.917809 (E_RNA) where: Base-Base interactions energy: -251.612 where: short stacking energy: -110.511 Base-Backbone interact. energy: -0.662 local terms energy: -125.643978 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -31.029 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: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -301.044578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.044578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.252941 (E_RNA) where: Base-Base interactions energy: -186.748 where: short stacking energy: -97.356 Base-Backbone interact. energy: -0.401 local terms energy: -114.103775 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -20.331 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -251.990811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.990811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.185645 (E_RNA) where: Base-Base interactions energy: -148.238 where: short stacking energy: -62.249 Base-Backbone interact. energy: -1.677 local terms energy: -102.270722 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -12.235 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -255.288953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.288953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.438222 (E_RNA) where: Base-Base interactions energy: -135.400 where: short stacking energy: -77.420 Base-Backbone interact. energy: -0.552 local terms energy: -119.485934 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -20.939 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: 183 Temperature: 1.350000 Total energy: -241.160318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.160318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.249754 (E_RNA) where: Base-Base interactions energy: -138.103 where: short stacking energy: -71.604 Base-Backbone interact. energy: 0.585 local terms energy: -103.732091 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -16.695 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: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -463.506140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.506140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.813077 (E_RNA) where: Base-Base interactions energy: -317.281 where: short stacking energy: -138.988 Base-Backbone interact. energy: 0.308 local terms energy: -146.840128 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -41.125 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: 184 Temperature: 0.950000 Total energy: -447.480557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.480557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.497814 (E_RNA) where: Base-Base interactions energy: -306.790 where: short stacking energy: -140.728 Base-Backbone interact. energy: -0.165 local terms energy: -140.543005 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -40.711 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: 184 Temperature: 1.000000 Total energy: -436.025579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.025579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.095928 (E_RNA) where: Base-Base interactions energy: -294.240 where: short stacking energy: -131.738 Base-Backbone interact. energy: 0.008 local terms energy: -141.864721 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -33.751 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: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -392.307013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.307013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.334709 (E_RNA) where: Base-Base interactions energy: -257.954 where: short stacking energy: -120.966 Base-Backbone interact. energy: -0.220 local terms energy: -134.160797 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -394.538190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.538190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.559181 (E_RNA) where: Base-Base interactions energy: -276.912 where: short stacking energy: -121.637 Base-Backbone interact. energy: -1.386 local terms energy: -116.261880 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -29.181 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -408.644506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.644506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.743710 (E_RNA) where: Base-Base interactions energy: -283.674 where: short stacking energy: -125.554 Base-Backbone interact. energy: -1.394 local terms energy: -123.675462 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -278.603152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.603152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.789277 (E_RNA) where: Base-Base interactions energy: -174.838 where: short stacking energy: -88.561 Base-Backbone interact. energy: -1.002 local terms energy: -102.949322 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -13.905 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: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -307.354592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.354592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.394720 (E_RNA) where: Base-Base interactions energy: -190.337 where: short stacking energy: -101.163 Base-Backbone interact. energy: -0.289 local terms energy: -116.769074 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -21.490 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -263.468890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.468890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.605772 (E_RNA) where: Base-Base interactions energy: -160.428 where: short stacking energy: -79.226 Base-Backbone interact. energy: 0.665 local terms energy: -103.842894 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -19.354 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -264.759915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.759915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.920713 (E_RNA) where: Base-Base interactions energy: -159.820 where: short stacking energy: -73.568 Base-Backbone interact. energy: -0.253 local terms energy: -104.847936 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -14.973 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: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -457.087265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.087265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.300438 (E_RNA) where: Base-Base interactions energy: -314.456 where: short stacking energy: -138.956 Base-Backbone interact. energy: -0.010 local terms energy: -142.834656 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -43.266 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: 185 Temperature: 0.950000 Total energy: -454.314082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.314082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.370707 (E_RNA) where: Base-Base interactions energy: -312.511 where: short stacking energy: -137.829 Base-Backbone interact. energy: -0.331 local terms energy: -141.528168 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -39.149 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: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -441.608242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.608242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.635801 (E_RNA) where: Base-Base interactions energy: -302.945 where: short stacking energy: -127.754 Base-Backbone interact. energy: -0.447 local terms energy: -138.244302 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -34.421 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: 185 Temperature: 1.050000 Total energy: -381.827649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.827649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.833507 (E_RNA) where: Base-Base interactions energy: -255.415 where: short stacking energy: -129.026 Base-Backbone interact. energy: 0.027 local terms energy: -126.445727 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -31.327 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: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -360.567245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.567245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.635757 (E_RNA) where: Base-Base interactions energy: -247.867 where: short stacking energy: -115.696 Base-Backbone interact. energy: 0.402 local terms energy: -113.171186 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -20.735 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: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -436.743139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.743139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.754338 (E_RNA) where: Base-Base interactions energy: -297.813 where: short stacking energy: -146.892 Base-Backbone interact. energy: -0.716 local terms energy: -138.224754 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -39.334 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: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -281.641850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.641850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.844106 (E_RNA) where: Base-Base interactions energy: -186.542 where: short stacking energy: -89.187 Base-Backbone interact. energy: -0.679 local terms energy: -94.623258 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -15.779 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: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -261.395456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.395456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.457325 (E_RNA) where: Base-Base interactions energy: -150.063 where: short stacking energy: -67.863 Base-Backbone interact. energy: -0.146 local terms energy: -111.248242 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -13.444 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: 185 Temperature: 1.300000 Total energy: -274.285824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.285824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.564460 (E_RNA) where: Base-Base interactions energy: -164.569 where: short stacking energy: -87.930 Base-Backbone interact. energy: -0.532 local terms energy: -109.463039 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -14.520 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: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -231.089313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.089313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.241578 (E_RNA) where: Base-Base interactions energy: -135.963 where: short stacking energy: -66.579 Base-Backbone interact. energy: -1.395 local terms energy: -93.883904 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -9.682 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: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -456.571286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.571286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.755865 (E_RNA) where: Base-Base interactions energy: -308.568 where: short stacking energy: -137.469 Base-Backbone interact. energy: -1.073 local terms energy: -147.115200 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -41.629 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: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -448.606732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.606732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.608455 (E_RNA) where: Base-Base interactions energy: -312.905 where: short stacking energy: -138.171 Base-Backbone interact. energy: -0.047 local terms energy: -135.656598 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -43.363 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -429.629186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.629186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.645071 (E_RNA) where: Base-Base interactions energy: -297.608 where: short stacking energy: -135.024 Base-Backbone interact. energy: -0.195 local terms energy: -131.842437 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -37.239 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: 186 Temperature: 1.050000 Total energy: -395.433581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.433581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.556883 (E_RNA) where: Base-Base interactions energy: -266.914 where: short stacking energy: -126.572 Base-Backbone interact. energy: -0.097 local terms energy: -128.546668 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -412.878723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.878723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.043429 (E_RNA) where: Base-Base interactions energy: -274.911 where: short stacking energy: -116.971 Base-Backbone interact. energy: -0.099 local terms energy: -138.033289 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -38.740 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: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -363.132793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.132793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.168664 (E_RNA) where: Base-Base interactions energy: -245.562 where: short stacking energy: -107.948 Base-Backbone interact. energy: -0.441 local terms energy: -117.165728 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -25.205 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -315.115501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.115501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.115501 (E_RNA) where: Base-Base interactions energy: -202.230 where: short stacking energy: -82.674 Base-Backbone interact. energy: -0.860 local terms energy: -112.026032 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -16.171 Dist. restrs. and SS energy: 0.000 (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: 186 Temperature: 1.250000 Total energy: -252.853451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.853451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.912179 (E_RNA) where: Base-Base interactions energy: -155.615 where: short stacking energy: -81.546 Base-Backbone interact. energy: -0.031 local terms energy: -97.266248 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -17.579 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: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -245.631440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.631440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.794612 (E_RNA) where: Base-Base interactions energy: -156.165 where: short stacking energy: -74.898 Base-Backbone interact. energy: -0.151 local terms energy: -89.479190 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -10.054 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -258.914750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.914750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.940909 (E_RNA) where: Base-Base interactions energy: -159.251 where: short stacking energy: -84.280 Base-Backbone interact. energy: -0.268 local terms energy: -99.421945 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -14.150 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -456.715557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.715557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.737244 (E_RNA) where: Base-Base interactions energy: -309.963 where: short stacking energy: -140.554 Base-Backbone interact. energy: -1.115 local terms energy: -145.658688 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -40.710 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: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -446.685878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.685878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.628466 (E_RNA) where: Base-Base interactions energy: -307.612 where: short stacking energy: -129.315 Base-Backbone interact. energy: -0.076 local terms energy: -140.940632 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -43.323 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -446.419172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.419172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.446141 (E_RNA) where: Base-Base interactions energy: -301.381 where: short stacking energy: -141.304 Base-Backbone interact. energy: -0.072 local terms energy: -144.992622 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -38.671 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: 187 Temperature: 1.050000 Total energy: -415.532546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.532546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.567516 (E_RNA) where: Base-Base interactions energy: -292.338 where: short stacking energy: -128.920 Base-Backbone interact. energy: -0.527 local terms energy: -122.701753 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -34.215 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: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -384.307812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.307812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.324925 (E_RNA) where: Base-Base interactions energy: -259.055 where: short stacking energy: -118.676 Base-Backbone interact. energy: -1.298 local terms energy: -123.971516 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -26.715 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: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -339.051651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.051651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.191851 (E_RNA) where: Base-Base interactions energy: -230.501 where: short stacking energy: -100.103 Base-Backbone interact. energy: -0.498 local terms energy: -108.192979 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -22.441 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: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -310.218431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.218431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.391462 (E_RNA) where: Base-Base interactions energy: -192.203 where: short stacking energy: -106.892 Base-Backbone interact. energy: -0.116 local terms energy: -118.071670 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -26.043 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -259.775550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.775550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.360268 (E_RNA) where: Base-Base interactions energy: -151.352 where: short stacking energy: -71.235 Base-Backbone interact. energy: -0.399 local terms energy: -108.608922 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -18.082 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -285.622619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.622619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.715036 (E_RNA) where: Base-Base interactions energy: -192.891 where: short stacking energy: -82.196 Base-Backbone interact. energy: -0.182 local terms energy: -92.641305 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -18.770 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: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -242.056843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.056843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.191000 (E_RNA) where: Base-Base interactions energy: -129.680 where: short stacking energy: -68.308 Base-Backbone interact. energy: -0.322 local terms energy: -112.188651 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -18.832 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -452.651561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.651561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.776804 (E_RNA) where: Base-Base interactions energy: -312.314 where: short stacking energy: -136.134 Base-Backbone interact. energy: -1.150 local terms energy: -139.312799 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -41.585 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: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -441.664252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.664252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.708412 (E_RNA) where: Base-Base interactions energy: -299.063 where: short stacking energy: -134.286 Base-Backbone interact. energy: -1.365 local terms energy: -141.279818 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -42.217 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: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -410.303601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.303601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.311507 (E_RNA) where: Base-Base interactions energy: -274.818 where: short stacking energy: -128.539 Base-Backbone interact. energy: -1.153 local terms energy: -134.340063 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -35.759 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -441.016258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.016258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.072611 (E_RNA) where: Base-Base interactions energy: -297.768 where: short stacking energy: -135.699 Base-Backbone interact. energy: -0.329 local terms energy: -142.975297 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -36.191 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: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -371.083600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.083600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.129575 (E_RNA) where: Base-Base interactions energy: -253.788 where: short stacking energy: -112.212 Base-Backbone interact. energy: -0.319 local terms energy: -117.023037 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -26.751 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: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -357.579874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.579874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.606528 (E_RNA) where: Base-Base interactions energy: -241.273 where: short stacking energy: -113.999 Base-Backbone interact. energy: 0.409 local terms energy: -116.742196 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -26.850 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: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -296.545280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.545280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.575311 (E_RNA) where: Base-Base interactions energy: -186.197 where: short stacking energy: -89.160 Base-Backbone interact. energy: 0.612 local terms energy: -110.990416 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -17.574 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -264.036237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.036237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.132370 (E_RNA) where: Base-Base interactions energy: -159.463 where: short stacking energy: -81.240 Base-Backbone interact. energy: -0.341 local terms energy: -104.328909 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -18.637 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -270.382299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.382299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.690350 (E_RNA) where: Base-Base interactions energy: -168.222 where: short stacking energy: -83.007 Base-Backbone interact. energy: 1.004 local terms energy: -103.472482 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -17.729 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: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -252.400990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.400990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.405748 (E_RNA) where: Base-Base interactions energy: -153.482 where: short stacking energy: -82.391 Base-Backbone interact. energy: -0.673 local terms energy: -98.251467 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -14.267 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: 189 Temperature: 0.900000 Total energy: -453.940058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.940058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.976339 (E_RNA) where: Base-Base interactions energy: -308.786 where: short stacking energy: -142.563 Base-Backbone interact. energy: -0.621 local terms energy: -144.569402 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -43.101 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: 189 Temperature: 0.950000 Total energy: -447.232981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.232981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.232981 (E_RNA) where: Base-Base interactions energy: -308.781 where: short stacking energy: -138.882 Base-Backbone interact. energy: -1.200 local terms energy: -137.252616 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 0.000 (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: 189 Temperature: 1.000000 Total energy: -414.783176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.783176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.819304 (E_RNA) where: Base-Base interactions energy: -276.320 where: short stacking energy: -138.543 Base-Backbone interact. energy: -0.099 local terms energy: -138.400588 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -441.137783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.137783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.195385 (E_RNA) where: Base-Base interactions energy: -299.715 where: short stacking energy: -137.202 Base-Backbone interact. energy: -0.523 local terms energy: -140.957067 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -354.367524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.367524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.458422 (E_RNA) where: Base-Base interactions energy: -230.155 where: short stacking energy: -119.116 Base-Backbone interact. energy: -0.605 local terms energy: -123.698116 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -36.335 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: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -275.872651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.872651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.936455 (E_RNA) where: Base-Base interactions energy: -159.141 where: short stacking energy: -85.236 Base-Backbone interact. energy: -0.102 local terms energy: -116.693406 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -13.577 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -396.372332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.372332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.435087 (E_RNA) where: Base-Base interactions energy: -265.391 where: short stacking energy: -121.107 Base-Backbone interact. energy: -0.661 local terms energy: -130.383691 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -242.614947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.614947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.800975 (E_RNA) where: Base-Base interactions energy: -151.690 where: short stacking energy: -62.218 Base-Backbone interact. energy: -1.092 local terms energy: -90.018875 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -11.983 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: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -227.075622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.075622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.404208 (E_RNA) where: Base-Base interactions energy: -135.577 where: short stacking energy: -68.357 Base-Backbone interact. energy: 0.105 local terms energy: -91.932668 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -7.216 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: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -239.383819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.383819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.532224 (E_RNA) where: Base-Base interactions energy: -140.823 where: short stacking energy: -72.638 Base-Backbone interact. energy: 1.171 local terms energy: -99.880618 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -12.824 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -475.887467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.887467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.887467 (E_RNA) where: Base-Base interactions energy: -322.705 where: short stacking energy: -148.261 Base-Backbone interact. energy: -0.066 local terms energy: -153.116336 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -39.895 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: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -444.579211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.579211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.581915 (E_RNA) where: Base-Base interactions energy: -300.342 where: short stacking energy: -138.809 Base-Backbone interact. energy: -1.009 local terms energy: -143.230188 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -42.013 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: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -446.297502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.297502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.463177 (E_RNA) where: Base-Base interactions energy: -305.875 where: short stacking energy: -134.491 Base-Backbone interact. energy: 0.102 local terms energy: -140.689898 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -33.412 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -439.350602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.350602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.383046 (E_RNA) where: Base-Base interactions energy: -293.290 where: short stacking energy: -136.304 Base-Backbone interact. energy: -0.380 local terms energy: -145.713048 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -37.385 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: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -357.201168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.201168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.201168 (E_RNA) where: Base-Base interactions energy: -236.278 where: short stacking energy: -107.160 Base-Backbone interact. energy: -0.883 local terms energy: -120.039847 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -31.469 Dist. restrs. and SS energy: 0.000 (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: 190 Temperature: 1.150000 Total energy: -304.874618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.874618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.903583 (E_RNA) where: Base-Base interactions energy: -186.992 where: short stacking energy: -92.751 Base-Backbone interact. energy: -0.479 local terms energy: -117.432186 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -23.496 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: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -375.489227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.489227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.623031 (E_RNA) where: Base-Base interactions energy: -251.324 where: short stacking energy: -116.412 Base-Backbone interact. energy: -0.020 local terms energy: -124.278928 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -33.360 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: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -264.730887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.730887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.730887 (E_RNA) where: Base-Base interactions energy: -157.173 where: short stacking energy: -72.967 Base-Backbone interact. energy: -1.285 local terms energy: -106.272857 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -20.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -244.875946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.875946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.543028 (E_RNA) where: Base-Base interactions energy: -153.936 where: short stacking energy: -76.328 Base-Backbone interact. energy: -0.627 local terms energy: -90.979902 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -13.168 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -227.913047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.913047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.198609 (E_RNA) where: Base-Base interactions energy: -130.498 where: short stacking energy: -62.790 Base-Backbone interact. energy: -0.972 local terms energy: -96.729034 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -6.705 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -465.946997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.946997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.022404 (E_RNA) where: Base-Base interactions energy: -310.554 where: short stacking energy: -145.070 Base-Backbone interact. energy: -0.120 local terms energy: -155.347721 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -41.925 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: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -434.483349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.483349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.483349 (E_RNA) where: Base-Base interactions energy: -303.057 where: short stacking energy: -133.593 Base-Backbone interact. energy: -0.739 local terms energy: -130.687099 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -34.801 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: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -432.216175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.216175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.216175 (E_RNA) where: Base-Base interactions energy: -293.257 where: short stacking energy: -120.447 Base-Backbone interact. energy: -0.918 local terms energy: -138.041624 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -33.864 Dist. restrs. and SS energy: 0.000 (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: 191 Temperature: 1.050000 Total energy: -387.316014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.316014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.316014 (E_RNA) where: Base-Base interactions energy: -262.813 where: short stacking energy: -114.012 Base-Backbone interact. energy: -0.188 local terms energy: -124.314606 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -26.083 Dist. restrs. and SS energy: 0.000 (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: 191 Temperature: 1.100000 Total energy: -373.288881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.288881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.535030 (E_RNA) where: Base-Base interactions energy: -241.510 where: short stacking energy: -124.849 Base-Backbone interact. energy: -0.269 local terms energy: -131.755987 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -36.141 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: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -381.927771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.927771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.299165 (E_RNA) where: Base-Base interactions energy: -265.779 where: short stacking energy: -118.119 Base-Backbone interact. energy: -0.057 local terms energy: -116.463148 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -33.627 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: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -309.098835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.098835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.215303 (E_RNA) where: Base-Base interactions energy: -197.396 where: short stacking energy: -100.537 Base-Backbone interact. energy: -0.961 local terms energy: -110.858748 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -27.832 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -245.338896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.338896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.386837 (E_RNA) where: Base-Base interactions energy: -142.761 where: short stacking energy: -75.094 Base-Backbone interact. energy: -0.302 local terms energy: -102.323227 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -13.191 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: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -250.268153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.268153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.302122 (E_RNA) where: Base-Base interactions energy: -158.197 where: short stacking energy: -69.791 Base-Backbone interact. energy: -0.491 local terms energy: -91.613809 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -11.571 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: 191 Temperature: 1.350000 Total energy: -254.676196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.676196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.879119 (E_RNA) where: Base-Base interactions energy: -157.746 where: short stacking energy: -83.277 Base-Backbone interact. energy: -0.731 local terms energy: -96.402556 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -16.923 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -466.849171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.849171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.853907 (E_RNA) where: Base-Base interactions energy: -317.807 where: short stacking energy: -128.530 Base-Backbone interact. energy: -0.055 local terms energy: -148.992078 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -43.370 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: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -453.224308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.224308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.411602 (E_RNA) where: Base-Base interactions energy: -315.177 where: short stacking energy: -149.824 Base-Backbone interact. energy: -0.099 local terms energy: -138.135334 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -424.037414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.037414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.217657 (E_RNA) where: Base-Base interactions energy: -291.068 where: short stacking energy: -123.935 Base-Backbone interact. energy: -0.212 local terms energy: -132.937751 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -33.373 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -413.048439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.048439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.150677 (E_RNA) where: Base-Base interactions energy: -287.627 where: short stacking energy: -120.647 Base-Backbone interact. energy: 1.656 local terms energy: -127.179659 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -29.828 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: 192 Temperature: 1.100000 Total energy: -415.531640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.531640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.586687 (E_RNA) where: Base-Base interactions energy: -280.297 where: short stacking energy: -136.013 Base-Backbone interact. energy: -0.057 local terms energy: -135.233008 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -410.433425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.433425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.957326 (E_RNA) where: Base-Base interactions energy: -270.780 where: short stacking energy: -123.249 Base-Backbone interact. energy: -0.004 local terms energy: -140.173434 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -304.406123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.406123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.443519 (E_RNA) where: Base-Base interactions energy: -189.121 where: short stacking energy: -86.775 Base-Backbone interact. energy: 0.106 local terms energy: -115.428754 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -17.397 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: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -265.027523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.027523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.194831 (E_RNA) where: Base-Base interactions energy: -146.522 where: short stacking energy: -79.711 Base-Backbone interact. energy: 2.172 local terms energy: -120.845110 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -16.713 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -264.662790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.662790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.823184 (E_RNA) where: Base-Base interactions energy: -163.093 where: short stacking energy: -75.265 Base-Backbone interact. energy: -0.313 local terms energy: -101.417325 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -13.216 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: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -251.087581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.087581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.140512 (E_RNA) where: Base-Base interactions energy: -155.087 where: short stacking energy: -76.167 Base-Backbone interact. energy: -0.355 local terms energy: -95.698820 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -14.191 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: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -454.414600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.414600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.414600 (E_RNA) where: Base-Base interactions energy: -313.709 where: short stacking energy: -129.261 Base-Backbone interact. energy: 1.289 local terms energy: -141.994560 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: 0.000 (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: 193 Temperature: 0.950000 Total energy: -451.265823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.265823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.285091 (E_RNA) where: Base-Base interactions energy: -307.171 where: short stacking energy: -127.506 Base-Backbone interact. energy: -0.101 local terms energy: -144.013083 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -40.214 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: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -422.997539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.997539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.072373 (E_RNA) where: Base-Base interactions energy: -287.593 where: short stacking energy: -126.028 Base-Backbone interact. energy: -1.298 local terms energy: -134.180741 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -38.823 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: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -409.321588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.321588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.719574 (E_RNA) where: Base-Base interactions energy: -278.004 where: short stacking energy: -129.476 Base-Backbone interact. energy: -1.181 local terms energy: -130.534266 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -417.476211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.476211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.525475 (E_RNA) where: Base-Base interactions energy: -272.909 where: short stacking energy: -132.468 Base-Backbone interact. energy: -0.080 local terms energy: -144.536049 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -414.690705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.690705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.690705 (E_RNA) where: Base-Base interactions energy: -272.928 where: short stacking energy: -129.036 Base-Backbone interact. energy: -0.289 local terms energy: -141.473842 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 0.000 (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: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -321.297787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.297787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.304179 (E_RNA) where: Base-Base interactions energy: -208.092 where: short stacking energy: -98.182 Base-Backbone interact. energy: -0.149 local terms energy: -113.063236 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -27.453 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: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -289.300868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.300868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.656357 (E_RNA) where: Base-Base interactions energy: -183.433 where: short stacking energy: -98.044 Base-Backbone interact. energy: 0.188 local terms energy: -106.411420 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -20.289 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -271.161709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.161709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.161709 (E_RNA) where: Base-Base interactions energy: -165.331 where: short stacking energy: -76.781 Base-Backbone interact. energy: -0.079 local terms energy: -105.752087 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -15.758 Dist. restrs. and SS energy: 0.000 (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: 193 Temperature: 1.350000 Total energy: -245.745622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.745622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.745622 (E_RNA) where: Base-Base interactions energy: -141.869 where: short stacking energy: -78.418 Base-Backbone interact. energy: -0.648 local terms energy: -103.228603 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -13.764 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: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -467.278696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.278696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.278696 (E_RNA) where: Base-Base interactions energy: -315.817 where: short stacking energy: -145.918 Base-Backbone interact. energy: -0.904 local terms energy: -150.557889 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: 0.000 (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: 194 Temperature: 0.950000 Total energy: -449.111192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.111192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.177593 (E_RNA) where: Base-Base interactions energy: -305.774 where: short stacking energy: -137.371 Base-Backbone interact. energy: -0.297 local terms energy: -143.106800 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -43.929 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -433.343532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.343532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.373004 (E_RNA) where: Base-Base interactions energy: -292.889 where: short stacking energy: -132.337 Base-Backbone interact. energy: 3.119 local terms energy: -143.603216 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -42.043 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: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -416.492158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.492158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.492514 (E_RNA) where: Base-Base interactions energy: -272.656 where: short stacking energy: -124.474 Base-Backbone interact. energy: -0.635 local terms energy: -143.201419 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -42.343 Dist. restrs. and SS energy: 0.000 (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: 194 Temperature: 1.100000 Total energy: -411.141308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.141308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.225481 (E_RNA) where: Base-Base interactions energy: -276.985 where: short stacking energy: -128.066 Base-Backbone interact. energy: -0.498 local terms energy: -133.742250 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -36.362 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: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -401.368269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.368269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.594222 (E_RNA) where: Base-Base interactions energy: -273.043 where: short stacking energy: -122.690 Base-Backbone interact. energy: -0.014 local terms energy: -128.537475 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -302.652210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.652210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.789717 (E_RNA) where: Base-Base interactions energy: -196.365 where: short stacking energy: -114.170 Base-Backbone interact. energy: -0.085 local terms energy: -106.339212 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -19.099 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: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -315.617696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.617696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.697013 (E_RNA) where: Base-Base interactions energy: -200.027 where: short stacking energy: -95.282 Base-Backbone interact. energy: -0.047 local terms energy: -115.622282 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -21.547 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: 194 Temperature: 1.300000 Total energy: -249.431946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.431946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.587671 (E_RNA) where: Base-Base interactions energy: -149.704 where: short stacking energy: -76.353 Base-Backbone interact. energy: -0.181 local terms energy: -99.702760 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -17.850 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: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -226.287855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.287855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.675705 (E_RNA) where: Base-Base interactions energy: -150.204 where: short stacking energy: -70.148 Base-Backbone interact. energy: -0.861 local terms energy: -76.610315 where: bonds (distance) C4'-P energy: -13.541 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -15.410 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -456.345659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.345659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.375340 (E_RNA) where: Base-Base interactions energy: -311.144 where: short stacking energy: -128.283 Base-Backbone interact. energy: -0.015 local terms energy: -145.216596 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -37.097 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: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -439.782135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.782135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.828318 (E_RNA) where: Base-Base interactions energy: -294.063 where: short stacking energy: -139.789 Base-Backbone interact. energy: -0.617 local terms energy: -145.148199 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -441.263608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.263608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.441379 (E_RNA) where: Base-Base interactions energy: -294.355 where: short stacking energy: -134.889 Base-Backbone interact. energy: -0.728 local terms energy: -146.358718 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -405.209924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.209924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.331210 (E_RNA) where: Base-Base interactions energy: -271.234 where: short stacking energy: -118.035 Base-Backbone interact. energy: -0.128 local terms energy: -133.968602 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -28.565 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: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -411.688432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.688432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.714026 (E_RNA) where: Base-Base interactions energy: -281.140 where: short stacking energy: -129.252 Base-Backbone interact. energy: -0.178 local terms energy: -130.396268 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -33.441 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: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -399.984127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.984127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.124970 (E_RNA) where: Base-Base interactions energy: -268.331 where: short stacking energy: -125.345 Base-Backbone interact. energy: -0.299 local terms energy: -131.495182 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -36.542 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: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -312.571478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.571478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.677683 (E_RNA) where: Base-Base interactions energy: -197.661 where: short stacking energy: -96.092 Base-Backbone interact. energy: -0.914 local terms energy: -114.102653 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -24.428 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -289.418777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.418777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.427297 (E_RNA) where: Base-Base interactions energy: -184.982 where: short stacking energy: -88.786 Base-Backbone interact. energy: -1.062 local terms energy: -103.383808 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -23.122 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: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -257.833218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.833218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.895056 (E_RNA) where: Base-Base interactions energy: -171.808 where: short stacking energy: -85.288 Base-Backbone interact. energy: 0.311 local terms energy: -86.397725 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -13.843 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -17.748 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: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -240.007100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.007100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.261023 (E_RNA) where: Base-Base interactions energy: -145.366 where: short stacking energy: -82.045 Base-Backbone interact. energy: -0.242 local terms energy: -94.653703 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -12.101 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -452.112540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.112540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.226951 (E_RNA) where: Base-Base interactions energy: -306.416 where: short stacking energy: -142.361 Base-Backbone interact. energy: -0.818 local terms energy: -144.992924 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -43.117 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -447.787240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.787240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.861682 (E_RNA) where: Base-Base interactions energy: -303.250 where: short stacking energy: -131.657 Base-Backbone interact. energy: -0.474 local terms energy: -144.137301 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -37.967 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: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -438.664677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.664677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.727344 (E_RNA) where: Base-Base interactions energy: -301.599 where: short stacking energy: -137.842 Base-Backbone interact. energy: -0.217 local terms energy: -136.911188 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -403.720305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.720305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.994435 (E_RNA) where: Base-Base interactions energy: -284.103 where: short stacking energy: -123.440 Base-Backbone interact. energy: -0.255 local terms energy: -119.636383 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -34.440 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -373.252483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.252483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.307383 (E_RNA) where: Base-Base interactions energy: -246.287 where: short stacking energy: -110.190 Base-Backbone interact. energy: -0.331 local terms energy: -126.688520 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -26.641 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -361.705428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.705428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.206082 (E_RNA) where: Base-Base interactions energy: -235.082 where: short stacking energy: -115.684 Base-Backbone interact. energy: -2.157 local terms energy: -124.967815 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -31.825 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: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -338.995398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.995398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.157352 (E_RNA) where: Base-Base interactions energy: -223.305 where: short stacking energy: -96.188 Base-Backbone interact. energy: -1.227 local terms energy: -114.625539 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -22.061 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: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -281.710059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.710059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.743920 (E_RNA) where: Base-Base interactions energy: -174.209 where: short stacking energy: -71.318 Base-Backbone interact. energy: -0.441 local terms energy: -107.094222 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -13.869 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: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -241.809611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.809611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.903016 (E_RNA) where: Base-Base interactions energy: -146.053 where: short stacking energy: -74.015 Base-Backbone interact. energy: -1.090 local terms energy: -94.759452 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -16.963 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: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -235.083293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.083293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.368765 (E_RNA) where: Base-Base interactions energy: -137.262 where: short stacking energy: -66.866 Base-Backbone interact. energy: -0.252 local terms energy: -97.855395 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -10.431 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: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -454.769364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.769364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.861159 (E_RNA) where: Base-Base interactions energy: -306.465 where: short stacking energy: -141.838 Base-Backbone interact. energy: -0.890 local terms energy: -147.506872 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -41.025 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -443.699419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.699419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.712288 (E_RNA) where: Base-Base interactions energy: -304.074 where: short stacking energy: -141.136 Base-Backbone interact. energy: -0.754 local terms energy: -138.884518 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -38.509 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: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -445.329943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.329943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.372995 (E_RNA) where: Base-Base interactions energy: -309.392 where: short stacking energy: -129.863 Base-Backbone interact. energy: -0.537 local terms energy: -135.444046 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -428.113449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.113449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.206377 (E_RNA) where: Base-Base interactions energy: -291.426 where: short stacking energy: -127.011 Base-Backbone interact. energy: -0.071 local terms energy: -136.708613 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -35.992 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: 197 Temperature: 1.100000 Total energy: -416.356282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.356282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.367695 (E_RNA) where: Base-Base interactions energy: -276.844 where: short stacking energy: -136.817 Base-Backbone interact. energy: -0.066 local terms energy: -139.458458 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -43.028 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: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -358.908615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.908615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.923760 (E_RNA) where: Base-Base interactions energy: -231.210 where: short stacking energy: -122.887 Base-Backbone interact. energy: -0.176 local terms energy: -127.537545 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -28.479 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -340.884353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.884353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.952373 (E_RNA) where: Base-Base interactions energy: -220.460 where: short stacking energy: -104.667 Base-Backbone interact. energy: -0.243 local terms energy: -120.249425 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -29.143 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -243.345010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.345010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.537624 (E_RNA) where: Base-Base interactions energy: -151.762 where: short stacking energy: -68.031 Base-Backbone interact. energy: -0.861 local terms energy: -90.914029 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -12.172 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: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -269.595806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.595806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.927299 (E_RNA) where: Base-Base interactions energy: -174.314 where: short stacking energy: -63.679 Base-Backbone interact. energy: -1.300 local terms energy: -94.313266 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -8.301 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -224.546176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.546176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.559794 (E_RNA) where: Base-Base interactions energy: -137.343 where: short stacking energy: -59.842 Base-Backbone interact. energy: 0.759 local terms energy: -87.975337 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -10.454 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -469.948771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.948771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.574051 (E_RNA) where: Base-Base interactions energy: -319.441 where: short stacking energy: -151.380 Base-Backbone interact. energy: -0.282 local terms energy: -150.850533 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -43.219 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: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -447.526936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.526936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.603971 (E_RNA) where: Base-Base interactions energy: -298.061 where: short stacking energy: -143.289 Base-Backbone interact. energy: -1.081 local terms energy: -148.461586 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -41.494 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: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -441.726696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.726696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.770639 (E_RNA) where: Base-Base interactions energy: -309.181 where: short stacking energy: -137.834 Base-Backbone interact. energy: -0.148 local terms energy: -132.441077 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -41.131 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: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -431.424132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.424132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.435559 (E_RNA) where: Base-Base interactions energy: -299.497 where: short stacking energy: -142.693 Base-Backbone interact. energy: -0.116 local terms energy: -131.822628 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -36.777 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: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -421.783517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.783517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.873406 (E_RNA) where: Base-Base interactions energy: -282.417 where: short stacking energy: -133.672 Base-Backbone interact. energy: -0.686 local terms energy: -138.770699 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -42.941 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: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -318.157528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.157528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.254849 (E_RNA) where: Base-Base interactions energy: -206.218 where: short stacking energy: -103.869 Base-Backbone interact. energy: -0.281 local terms energy: -111.756011 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -21.130 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: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -361.424809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.424809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.424809 (E_RNA) where: Base-Base interactions energy: -248.944 where: short stacking energy: -109.743 Base-Backbone interact. energy: -0.502 local terms energy: -111.978840 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -28.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -254.505998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.505998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.612887 (E_RNA) where: Base-Base interactions energy: -168.260 where: short stacking energy: -86.960 Base-Backbone interact. energy: 1.627 local terms energy: -87.979536 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -11.300 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: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -239.802744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.802744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.112378 (E_RNA) where: Base-Base interactions energy: -152.246 where: short stacking energy: -78.744 Base-Backbone interact. energy: 2.621 local terms energy: -90.486477 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -6.360 tors. eta vs tors. theta energy: -16.664 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -250.745953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.745953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.809126 (E_RNA) where: Base-Base interactions energy: -152.715 where: short stacking energy: -69.714 Base-Backbone interact. energy: -1.843 local terms energy: -96.251122 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -5.979 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -454.620213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.620213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.689741 (E_RNA) where: Base-Base interactions energy: -304.278 where: short stacking energy: -138.671 Base-Backbone interact. energy: -0.957 local terms energy: -149.454188 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -42.044 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: 199 Temperature: 0.950000 Total energy: -449.181045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.181045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.269100 (E_RNA) where: Base-Base interactions energy: -303.477 where: short stacking energy: -130.149 Base-Backbone interact. energy: -0.165 local terms energy: -145.628008 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -438.659644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.659644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.660280 (E_RNA) where: Base-Base interactions energy: -301.113 where: short stacking energy: -138.410 Base-Backbone interact. energy: -1.651 local terms energy: -135.897095 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -40.456 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: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -418.673189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.673189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.733859 (E_RNA) where: Base-Base interactions energy: -283.848 where: short stacking energy: -128.107 Base-Backbone interact. energy: -0.171 local terms energy: -134.714216 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -400.688402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.688402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.872515 (E_RNA) where: Base-Base interactions energy: -283.710 where: short stacking energy: -134.178 Base-Backbone interact. energy: -0.136 local terms energy: -117.026140 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -401.551935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.551935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.578309 (E_RNA) where: Base-Base interactions energy: -273.306 where: short stacking energy: -130.139 Base-Backbone interact. energy: -0.447 local terms energy: -127.825150 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -36.767 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: 199 Temperature: 1.200000 Total energy: -345.414122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.414122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.456259 (E_RNA) where: Base-Base interactions energy: -236.134 where: short stacking energy: -113.906 Base-Backbone interact. energy: -0.204 local terms energy: -109.118397 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -30.007 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -266.441683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.441683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.442728 (E_RNA) where: Base-Base interactions energy: -173.694 where: short stacking energy: -82.188 Base-Backbone interact. energy: -0.212 local terms energy: -92.537209 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -13.995 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: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -233.918839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.918839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.961914 (E_RNA) where: Base-Base interactions energy: -133.736 where: short stacking energy: -67.937 Base-Backbone interact. energy: -0.147 local terms energy: -100.078728 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -12.751 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: 199 Temperature: 1.350000 Total energy: -275.569935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.569935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.775242 (E_RNA) where: Base-Base interactions energy: -172.936 where: short stacking energy: -83.912 Base-Backbone interact. energy: -0.344 local terms energy: -102.494861 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -22.311 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: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -454.717627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.717627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.717627 (E_RNA) where: Base-Base interactions energy: -306.231 where: short stacking energy: -144.274 Base-Backbone interact. energy: -0.142 local terms energy: -148.344366 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 0.000 (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: 200 Temperature: 0.950000 Total energy: -453.658239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.658239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.715975 (E_RNA) where: Base-Base interactions energy: -312.566 where: short stacking energy: -140.404 Base-Backbone interact. energy: -0.232 local terms energy: -140.917546 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -40.934 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: 200 Temperature: 1.000000 Total energy: -427.565345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.565345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.565345 (E_RNA) where: Base-Base interactions energy: -294.740 where: short stacking energy: -129.185 Base-Backbone interact. energy: -0.289 local terms energy: -132.536799 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -417.348164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.348164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.381285 (E_RNA) where: Base-Base interactions energy: -283.395 where: short stacking energy: -127.155 Base-Backbone interact. energy: -0.270 local terms energy: -133.716566 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -36.809 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: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -404.619380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.619380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.686736 (E_RNA) where: Base-Base interactions energy: -278.896 where: short stacking energy: -132.772 Base-Backbone interact. energy: -0.450 local terms energy: -125.340007 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -36.256 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: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -398.958755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.958755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.013327 (E_RNA) where: Base-Base interactions energy: -268.373 where: short stacking energy: -127.598 Base-Backbone interact. energy: -0.063 local terms energy: -130.577667 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -34.860 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: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -362.755553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.755553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.964993 (E_RNA) where: Base-Base interactions energy: -240.963 where: short stacking energy: -121.198 Base-Backbone interact. energy: -0.124 local terms energy: -121.878430 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -34.870 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -257.100929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.100929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.110272 (E_RNA) where: Base-Base interactions energy: -156.544 where: short stacking energy: -76.849 Base-Backbone interact. energy: -0.598 local terms energy: -99.967919 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -10.190 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: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -294.824009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.824009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.984344 (E_RNA) where: Base-Base interactions energy: -186.796 where: short stacking energy: -97.677 Base-Backbone interact. energy: -0.931 local terms energy: -107.257653 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -17.823 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: 200 Temperature: 1.350000 Total energy: -231.668667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.668667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.695582 (E_RNA) where: Base-Base interactions energy: -144.125 where: short stacking energy: -61.769 Base-Backbone interact. energy: 2.288 local terms energy: -89.858470 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -1.934 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: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -456.697741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.697741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.832441 (E_RNA) where: Base-Base interactions energy: -309.689 where: short stacking energy: -141.836 Base-Backbone interact. energy: -0.840 local terms energy: -146.303264 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -447.162109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.162109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.384102 (E_RNA) where: Base-Base interactions energy: -294.464 where: short stacking energy: -135.129 Base-Backbone interact. energy: -0.153 local terms energy: -152.767743 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -444.078310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.078310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.230278 (E_RNA) where: Base-Base interactions energy: -299.412 where: short stacking energy: -143.875 Base-Backbone interact. energy: -0.003 local terms energy: -144.814984 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -42.294 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: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -428.396173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.396173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.497367 (E_RNA) where: Base-Base interactions energy: -296.888 where: short stacking energy: -135.022 Base-Backbone interact. energy: 0.079 local terms energy: -131.687859 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -32.287 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -418.033318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.033318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.178023 (E_RNA) where: Base-Base interactions energy: -282.979 where: short stacking energy: -139.598 Base-Backbone interact. energy: -0.109 local terms energy: -135.090765 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -387.793011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.793011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.976975 (E_RNA) where: Base-Base interactions energy: -267.251 where: short stacking energy: -124.036 Base-Backbone interact. energy: -0.403 local terms energy: -120.322475 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -370.674050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.674050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.724765 (E_RNA) where: Base-Base interactions energy: -246.474 where: short stacking energy: -119.244 Base-Backbone interact. energy: -0.169 local terms energy: -124.082111 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -33.836 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: 201 Temperature: 1.250000 Total energy: -307.416732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.416732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.465046 (E_RNA) where: Base-Base interactions energy: -197.820 where: short stacking energy: -92.396 Base-Backbone interact. energy: -1.031 local terms energy: -108.613994 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -20.382 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: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -252.291040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.291040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.528777 (E_RNA) where: Base-Base interactions energy: -150.982 where: short stacking energy: -71.828 Base-Backbone interact. energy: 2.939 local terms energy: -104.484868 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -14.082 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: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -257.760570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.760570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.852901 (E_RNA) where: Base-Base interactions energy: -157.201 where: short stacking energy: -79.507 Base-Backbone interact. energy: -0.133 local terms energy: -100.519315 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -16.057 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -456.037744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.037744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.189963 (E_RNA) where: Base-Base interactions energy: -303.702 where: short stacking energy: -148.449 Base-Backbone interact. energy: -0.032 local terms energy: -152.455679 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -43.265 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: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -437.897204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.897204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.900118 (E_RNA) where: Base-Base interactions energy: -289.872 where: short stacking energy: -139.127 Base-Backbone interact. energy: -0.203 local terms energy: -147.824667 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -38.826 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: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -430.351468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.351468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.359241 (E_RNA) where: Base-Base interactions energy: -290.520 where: short stacking energy: -135.896 Base-Backbone interact. energy: 0.061 local terms energy: -139.899456 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -435.333397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.333397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.419689 (E_RNA) where: Base-Base interactions energy: -287.183 where: short stacking energy: -144.983 Base-Backbone interact. energy: -0.275 local terms energy: -147.961782 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -430.759887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.759887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.785985 (E_RNA) where: Base-Base interactions energy: -299.080 where: short stacking energy: -142.640 Base-Backbone interact. energy: -0.344 local terms energy: -131.362768 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -395.622737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.622737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.117393 (E_RNA) where: Base-Base interactions energy: -260.013 where: short stacking energy: -130.664 Base-Backbone interact. energy: -0.331 local terms energy: -135.773884 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -39.281 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: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -367.448220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.448220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.567190 (E_RNA) where: Base-Base interactions energy: -255.780 where: short stacking energy: -91.180 Base-Backbone interact. energy: -0.211 local terms energy: -111.576342 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -27.915 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: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -286.982860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.982860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.049886 (E_RNA) where: Base-Base interactions energy: -180.415 where: short stacking energy: -95.859 Base-Backbone interact. energy: -0.677 local terms energy: -105.957686 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -22.103 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: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -242.398092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.398092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.506135 (E_RNA) where: Base-Base interactions energy: -142.441 where: short stacking energy: -66.058 Base-Backbone interact. energy: -0.655 local terms energy: -99.409623 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -10.936 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: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -239.158152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.158152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.303459 (E_RNA) where: Base-Base interactions energy: -153.206 where: short stacking energy: -66.744 Base-Backbone interact. energy: 4.990 local terms energy: -91.087954 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -5.823 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: 203 Temperature: 0.900000 Total energy: -455.800737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.800737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.836403 (E_RNA) where: Base-Base interactions energy: -304.594 where: short stacking energy: -141.717 Base-Backbone interact. energy: -0.477 local terms energy: -150.765581 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -41.653 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: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -442.937470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.937470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.973175 (E_RNA) where: Base-Base interactions energy: -301.678 where: short stacking energy: -144.399 Base-Backbone interact. energy: -0.087 local terms energy: -141.208778 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -36.360 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: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -443.457711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.457711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.461142 (E_RNA) where: Base-Base interactions energy: -314.584 where: short stacking energy: -133.669 Base-Backbone interact. energy: -0.029 local terms energy: -128.847701 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -430.047161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.047161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.047161 (E_RNA) where: Base-Base interactions energy: -306.239 where: short stacking energy: -131.703 Base-Backbone interact. energy: -0.071 local terms energy: -123.737155 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -38.795 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: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -410.540711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.540711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.561802 (E_RNA) where: Base-Base interactions energy: -277.758 where: short stacking energy: -117.924 Base-Backbone interact. energy: -0.033 local terms energy: -132.770717 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -383.850514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.850514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.918364 (E_RNA) where: Base-Base interactions energy: -251.980 where: short stacking energy: -127.820 Base-Backbone interact. energy: 0.358 local terms energy: -132.296346 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -33.329 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: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -385.429190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.429190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.627078 (E_RNA) where: Base-Base interactions energy: -262.097 where: short stacking energy: -120.169 Base-Backbone interact. energy: 0.048 local terms energy: -123.578144 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -32.962 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -295.012491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.012491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.211502 (E_RNA) where: Base-Base interactions energy: -182.548 where: short stacking energy: -89.292 Base-Backbone interact. energy: 3.845 local terms energy: -116.507595 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -20.522 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: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -265.949378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.949378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.324469 (E_RNA) where: Base-Base interactions energy: -176.815 where: short stacking energy: -67.988 Base-Backbone interact. energy: 0.840 local terms energy: -90.349458 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -12.465 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: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -250.345151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.345151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.380206 (E_RNA) where: Base-Base interactions energy: -154.243 where: short stacking energy: -75.513 Base-Backbone interact. energy: -0.733 local terms energy: -95.403501 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -15.728 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: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -454.451633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.451633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.486124 (E_RNA) where: Base-Base interactions energy: -305.524 where: short stacking energy: -144.508 Base-Backbone interact. energy: -0.004 local terms energy: -148.958425 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -445.524341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.524341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.581721 (E_RNA) where: Base-Base interactions energy: -300.782 where: short stacking energy: -135.851 Base-Backbone interact. energy: -1.169 local terms energy: -143.631342 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -444.523687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.523687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.673013 (E_RNA) where: Base-Base interactions energy: -303.292 where: short stacking energy: -145.936 Base-Backbone interact. energy: -0.655 local terms energy: -140.726396 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -419.223236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.223236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.223236 (E_RNA) where: Base-Base interactions energy: -282.141 where: short stacking energy: -127.075 Base-Backbone interact. energy: -0.061 local terms energy: -137.021407 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -34.862 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: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -423.244881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.244881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.270739 (E_RNA) where: Base-Base interactions energy: -282.711 where: short stacking energy: -135.004 Base-Backbone interact. energy: 0.010 local terms energy: -140.569985 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -39.951 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -389.388070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.388070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.464307 (E_RNA) where: Base-Base interactions energy: -256.127 where: short stacking energy: -124.460 Base-Backbone interact. energy: -0.173 local terms energy: -133.163695 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -33.652 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -378.409354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.409354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.485135 (E_RNA) where: Base-Base interactions energy: -254.952 where: short stacking energy: -124.427 Base-Backbone interact. energy: -0.089 local terms energy: -123.443900 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -35.587 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: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -322.344028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.344028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.487123 (E_RNA) where: Base-Base interactions energy: -214.518 where: short stacking energy: -94.888 Base-Backbone interact. energy: -0.919 local terms energy: -107.050529 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -18.664 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: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -287.302439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.302439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.364326 (E_RNA) where: Base-Base interactions energy: -189.010 where: short stacking energy: -88.822 Base-Backbone interact. energy: 0.716 local terms energy: -99.070500 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -18.788 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: 204 Temperature: 1.350000 Total energy: -255.546478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.546478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.584873 (E_RNA) where: Base-Base interactions energy: -163.042 where: short stacking energy: -70.759 Base-Backbone interact. energy: -0.188 local terms energy: -92.354829 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -13.522 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: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -458.310673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.310673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.333490 (E_RNA) where: Base-Base interactions energy: -320.018 where: short stacking energy: -148.672 Base-Backbone interact. energy: 0.306 local terms energy: -138.620718 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -38.059 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: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -439.163055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.163055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.223206 (E_RNA) where: Base-Base interactions energy: -287.571 where: short stacking energy: -130.815 Base-Backbone interact. energy: -0.727 local terms energy: -150.925383 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -37.380 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: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -436.907187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.907187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.907187 (E_RNA) where: Base-Base interactions energy: -293.198 where: short stacking energy: -142.218 Base-Backbone interact. energy: 0.895 local terms energy: -144.604120 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -42.990 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -435.115778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.115778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.209603 (E_RNA) where: Base-Base interactions energy: -293.000 where: short stacking energy: -143.729 Base-Backbone interact. energy: -0.285 local terms energy: -141.924269 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -42.482 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: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -409.364975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.364975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.570607 (E_RNA) where: Base-Base interactions energy: -285.046 where: short stacking energy: -126.693 Base-Backbone interact. energy: 0.064 local terms energy: -124.588354 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -37.122 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: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -379.360556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.360556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.360556 (E_RNA) where: Base-Base interactions energy: -248.742 where: short stacking energy: -123.228 Base-Backbone interact. energy: -0.048 local terms energy: -130.570008 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -31.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -318.112354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.112354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.331013 (E_RNA) where: Base-Base interactions energy: -198.054 where: short stacking energy: -91.005 Base-Backbone interact. energy: -0.110 local terms energy: -120.166930 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -21.600 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: 205 Temperature: 1.250000 Total energy: -257.204407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.204407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.471563 (E_RNA) where: Base-Base interactions energy: -148.152 where: short stacking energy: -61.009 Base-Backbone interact. energy: -1.187 local terms energy: -108.132796 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -15.588 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -301.311426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.311426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.327990 (E_RNA) where: Base-Base interactions energy: -199.987 where: short stacking energy: -99.656 Base-Backbone interact. energy: -0.793 local terms energy: -100.547968 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -20.250 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: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -232.947330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.947330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.061448 (E_RNA) where: Base-Base interactions energy: -137.932 where: short stacking energy: -75.313 Base-Backbone interact. energy: 0.331 local terms energy: -95.461377 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -11.815 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -449.049229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.049229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.476889 (E_RNA) where: Base-Base interactions energy: -306.286 where: short stacking energy: -142.590 Base-Backbone interact. energy: -0.002 local terms energy: -143.188335 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -41.463 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: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -444.228548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.228548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.228548 (E_RNA) where: Base-Base interactions energy: -305.735 where: short stacking energy: -138.506 Base-Backbone interact. energy: -0.051 local terms energy: -138.442162 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 0.000 (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: 206 Temperature: 1.000000 Total energy: -429.232921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.232921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.487406 (E_RNA) where: Base-Base interactions energy: -283.122 where: short stacking energy: -132.231 Base-Backbone interact. energy: -1.366 local terms energy: -144.999235 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -39.961 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: 206 Temperature: 1.050000 Total energy: -425.296242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.296242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.416988 (E_RNA) where: Base-Base interactions energy: -286.065 where: short stacking energy: -134.472 Base-Backbone interact. energy: -0.465 local terms energy: -138.886764 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -34.261 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -403.048203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.048203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.646891 (E_RNA) where: Base-Base interactions energy: -294.720 where: short stacking energy: -127.181 Base-Backbone interact. energy: -0.787 local terms energy: -109.140130 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 1.599 (S_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: -349.936288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.936288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.310181 (E_RNA) where: Base-Base interactions energy: -227.717 where: short stacking energy: -104.573 Base-Backbone interact. energy: -1.846 local terms energy: -120.747222 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -29.435 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -332.779211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.779211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.821588 (E_RNA) where: Base-Base interactions energy: -212.622 where: short stacking energy: -100.188 Base-Backbone interact. energy: -0.582 local terms energy: -119.617378 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -22.287 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -271.392322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.392322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.464359 (E_RNA) where: Base-Base interactions energy: -186.956 where: short stacking energy: -87.535 Base-Backbone interact. energy: -0.209 local terms energy: -84.299998 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -13.216 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: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -232.875873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.875873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.925845 (E_RNA) where: Base-Base interactions energy: -142.795 where: short stacking energy: -61.986 Base-Backbone interact. energy: 0.651 local terms energy: -90.782541 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -1.230 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: 206 Temperature: 1.350000 Total energy: -232.859656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.859656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.089288 (E_RNA) where: Base-Base interactions energy: -149.021 where: short stacking energy: -64.661 Base-Backbone interact. energy: -0.595 local terms energy: -83.473458 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -10.721 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -445.504887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.504887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.522497 (E_RNA) where: Base-Base interactions energy: -305.269 where: short stacking energy: -135.012 Base-Backbone interact. energy: -0.149 local terms energy: -140.104062 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -35.427 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -450.765399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.765399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.778358 (E_RNA) where: Base-Base interactions energy: -307.988 where: short stacking energy: -136.207 Base-Backbone interact. energy: -0.910 local terms energy: -141.880156 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -36.675 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: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -433.345733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.345733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.529436 (E_RNA) where: Base-Base interactions energy: -289.695 where: short stacking energy: -144.405 Base-Backbone interact. energy: -0.606 local terms energy: -143.228063 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -440.164821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.164821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.343885 (E_RNA) where: Base-Base interactions energy: -293.571 where: short stacking energy: -128.125 Base-Backbone interact. energy: -0.641 local terms energy: -146.132217 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -38.887 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: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -394.870680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.870680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.943915 (E_RNA) where: Base-Base interactions energy: -269.901 where: short stacking energy: -130.196 Base-Backbone interact. energy: -0.781 local terms energy: -124.262151 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -29.684 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: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -400.454772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.454772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.582147 (E_RNA) where: Base-Base interactions energy: -279.553 where: short stacking energy: -118.860 Base-Backbone interact. energy: -0.500 local terms energy: -120.529483 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -34.155 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: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -331.226093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.226093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.779285 (E_RNA) where: Base-Base interactions energy: -202.849 where: short stacking energy: -104.500 Base-Backbone interact. energy: -0.809 local terms energy: -128.120907 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -31.251 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -272.371740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.371740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.382913 (E_RNA) where: Base-Base interactions energy: -155.758 where: short stacking energy: -84.408 Base-Backbone interact. energy: -1.836 local terms energy: -114.788358 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -15.946 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -296.734942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.734942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.877314 (E_RNA) where: Base-Base interactions energy: -196.033 where: short stacking energy: -81.814 Base-Backbone interact. energy: -1.721 local terms energy: -99.123373 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -11.186 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: 207 Temperature: 1.350000 Total energy: -238.104301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.104301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.109491 (E_RNA) where: Base-Base interactions energy: -155.953 where: short stacking energy: -71.954 Base-Backbone interact. energy: -0.535 local terms energy: -81.621913 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -5.507 tors. eta vs tors. theta energy: -12.101 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: 208 Temperature: 0.900000 Total energy: -455.568208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.568208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.577986 (E_RNA) where: Base-Base interactions energy: -316.365 where: short stacking energy: -135.700 Base-Backbone interact. energy: -0.747 local terms energy: -138.466355 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -34.710 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: 208 Temperature: 0.950000 Total energy: -448.203093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.203093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.237036 (E_RNA) where: Base-Base interactions energy: -309.912 where: short stacking energy: -122.864 Base-Backbone interact. energy: -0.364 local terms energy: -137.960778 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -33.816 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: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -423.414183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.414183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.437367 (E_RNA) where: Base-Base interactions energy: -295.646 where: short stacking energy: -125.826 Base-Backbone interact. energy: 1.069 local terms energy: -128.859793 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -34.042 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: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -412.266327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.266327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.322118 (E_RNA) where: Base-Base interactions energy: -268.589 where: short stacking energy: -128.719 Base-Backbone interact. energy: -0.005 local terms energy: -143.728332 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -41.632 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: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -427.570151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.570151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.639673 (E_RNA) where: Base-Base interactions energy: -301.590 where: short stacking energy: -127.227 Base-Backbone interact. energy: -0.274 local terms energy: -125.776231 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -33.550 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: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -393.175502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.175502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.252419 (E_RNA) where: Base-Base interactions energy: -259.647 where: short stacking energy: -116.565 Base-Backbone interact. energy: -0.669 local terms energy: -132.936218 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -32.234 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -277.142406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.142406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.312009 (E_RNA) where: Base-Base interactions energy: -172.464 where: short stacking energy: -89.382 Base-Backbone interact. energy: -0.217 local terms energy: -104.630491 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -17.962 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: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -291.136894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.136894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.249998 (E_RNA) where: Base-Base interactions energy: -185.590 where: short stacking energy: -96.831 Base-Backbone interact. energy: -0.274 local terms energy: -105.386153 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -24.076 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -249.753356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.753356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.879942 (E_RNA) where: Base-Base interactions energy: -158.417 where: short stacking energy: -73.330 Base-Backbone interact. energy: -0.560 local terms energy: -90.902931 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -7.353 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: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -216.382997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.382997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.449711 (E_RNA) where: Base-Base interactions energy: -131.390 where: short stacking energy: -61.471 Base-Backbone interact. energy: -0.399 local terms energy: -84.660026 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -8.462 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -468.337887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.337887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.377242 (E_RNA) where: Base-Base interactions energy: -313.608 where: short stacking energy: -150.225 Base-Backbone interact. energy: -0.025 local terms energy: -154.743550 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -39.536 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: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -446.646568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.646568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.769981 (E_RNA) where: Base-Base interactions energy: -308.601 where: short stacking energy: -137.490 Base-Backbone interact. energy: -0.906 local terms energy: -137.263469 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -423.729477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.729477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.800493 (E_RNA) where: Base-Base interactions energy: -290.024 where: short stacking energy: -123.377 Base-Backbone interact. energy: -0.113 local terms energy: -133.662810 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -32.162 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: 209 Temperature: 1.050000 Total energy: -430.309275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.309275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.381524 (E_RNA) where: Base-Base interactions energy: -292.288 where: short stacking energy: -144.605 Base-Backbone interact. energy: -0.922 local terms energy: -137.170724 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -421.335665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.335665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.588632 (E_RNA) where: Base-Base interactions energy: -278.927 where: short stacking energy: -135.417 Base-Backbone interact. energy: -0.624 local terms energy: -142.036948 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -415.984580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.984580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.480821 (E_RNA) where: Base-Base interactions energy: -277.525 where: short stacking energy: -118.441 Base-Backbone interact. energy: -0.620 local terms energy: -139.336235 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -305.158189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.158189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.234899 (E_RNA) where: Base-Base interactions energy: -191.462 where: short stacking energy: -94.239 Base-Backbone interact. energy: 2.092 local terms energy: -115.864729 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -20.595 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -254.936679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.936679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.108943 (E_RNA) where: Base-Base interactions energy: -170.915 where: short stacking energy: -81.023 Base-Backbone interact. energy: 0.039 local terms energy: -84.233101 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -1.549 tors. eta vs tors. theta energy: -15.268 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: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -263.527715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.527715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.765854 (E_RNA) where: Base-Base interactions energy: -167.031 where: short stacking energy: -73.845 Base-Backbone interact. energy: -0.077 local terms energy: -96.657578 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -15.797 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: 209 Temperature: 1.350000 Total energy: -247.842602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.842602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.232760 (E_RNA) where: Base-Base interactions energy: -170.876 where: short stacking energy: -78.399 Base-Backbone interact. energy: 1.224 local terms energy: -78.580682 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -13.572 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -17.473 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: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -462.464529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.464529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.513054 (E_RNA) where: Base-Base interactions energy: -314.983 where: short stacking energy: -146.572 Base-Backbone interact. energy: -0.606 local terms energy: -146.924581 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -44.748 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -434.721743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.721743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.859409 (E_RNA) where: Base-Base interactions energy: -307.174 where: short stacking energy: -133.867 Base-Backbone interact. energy: -0.609 local terms energy: -127.076602 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -35.923 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: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -445.819450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.819450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.842940 (E_RNA) where: Base-Base interactions energy: -298.786 where: short stacking energy: -142.450 Base-Backbone interact. energy: -1.077 local terms energy: -145.979926 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -44.144 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: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -416.958152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.958152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.110129 (E_RNA) where: Base-Base interactions energy: -283.039 where: short stacking energy: -132.917 Base-Backbone interact. energy: -0.540 local terms energy: -133.531142 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -413.967800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.967800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.019769 (E_RNA) where: Base-Base interactions energy: -280.503 where: short stacking energy: -140.383 Base-Backbone interact. energy: -0.143 local terms energy: -133.374006 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -38.556 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: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -397.333187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.333187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.369215 (E_RNA) where: Base-Base interactions energy: -265.339 where: short stacking energy: -129.957 Base-Backbone interact. energy: -0.114 local terms energy: -131.916689 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -288.077496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.077496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.213073 (E_RNA) where: Base-Base interactions energy: -187.879 where: short stacking energy: -88.197 Base-Backbone interact. energy: -0.301 local terms energy: -100.032912 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -19.499 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: 210 Temperature: 1.250000 Total energy: -292.229711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.229711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.293343 (E_RNA) where: Base-Base interactions energy: -192.914 where: short stacking energy: -89.792 Base-Backbone interact. energy: -0.591 local terms energy: -98.788645 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -18.939 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: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -236.556244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.556244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.671661 (E_RNA) where: Base-Base interactions energy: -139.823 where: short stacking energy: -75.118 Base-Backbone interact. energy: -1.122 local terms energy: -95.726503 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -10.106 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: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -233.163367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.163367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.349984 (E_RNA) where: Base-Base interactions energy: -146.254 where: short stacking energy: -75.496 Base-Backbone interact. energy: -0.925 local terms energy: -86.170719 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -7.368 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -449.815256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.815256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.837658 (E_RNA) where: Base-Base interactions energy: -307.792 where: short stacking energy: -134.751 Base-Backbone interact. energy: -0.636 local terms energy: -141.409359 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -40.008 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: 211 Temperature: 0.950000 Total energy: -442.679696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.679696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.786897 (E_RNA) where: Base-Base interactions energy: -299.142 where: short stacking energy: -138.862 Base-Backbone interact. energy: -0.696 local terms energy: -142.948055 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -436.295979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.295979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.625540 (E_RNA) where: Base-Base interactions energy: -298.443 where: short stacking energy: -130.687 Base-Backbone interact. energy: -0.555 local terms energy: -137.628111 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -392.785901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.785901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.980256 (E_RNA) where: Base-Base interactions energy: -265.538 where: short stacking energy: -132.573 Base-Backbone interact. energy: -0.322 local terms energy: -127.120494 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -34.154 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: 211 Temperature: 1.100000 Total energy: -413.582167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.582167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.696343 (E_RNA) where: Base-Base interactions energy: -280.508 where: short stacking energy: -114.369 Base-Backbone interact. energy: -0.243 local terms energy: -132.945088 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -36.089 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: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -392.466689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.466689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.573911 (E_RNA) where: Base-Base interactions energy: -266.079 where: short stacking energy: -127.278 Base-Backbone interact. energy: -1.328 local terms energy: -125.166708 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -30.433 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -295.379292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.379292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.417726 (E_RNA) where: Base-Base interactions energy: -183.257 where: short stacking energy: -83.525 Base-Backbone interact. energy: -0.404 local terms energy: -111.756165 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -17.934 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -309.763737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.763737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.003258 (E_RNA) where: Base-Base interactions energy: -196.482 where: short stacking energy: -108.665 Base-Backbone interact. energy: -0.104 local terms energy: -113.418059 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -25.318 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: 211 Temperature: 1.300000 Total energy: -246.717478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.717478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.947413 (E_RNA) where: Base-Base interactions energy: -145.058 where: short stacking energy: -81.092 Base-Backbone interact. energy: -0.446 local terms energy: -101.442843 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -16.527 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -268.313869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.313869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.314758 (E_RNA) where: Base-Base interactions energy: -164.860 where: short stacking energy: -80.614 Base-Backbone interact. energy: -0.733 local terms energy: -102.721893 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -14.319 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: 212 Temperature: 0.900000 Total energy: -469.153128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.153128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.237717 (E_RNA) where: Base-Base interactions energy: -325.464 where: short stacking energy: -143.213 Base-Backbone interact. energy: -0.230 local terms energy: -143.543786 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -42.136 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -441.271329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.271329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.308421 (E_RNA) where: Base-Base interactions energy: -304.335 where: short stacking energy: -133.791 Base-Backbone interact. energy: -0.338 local terms energy: -136.636049 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -37.101 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: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -444.054788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.054788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.165092 (E_RNA) where: Base-Base interactions energy: -296.905 where: short stacking energy: -137.990 Base-Backbone interact. energy: -0.049 local terms energy: -147.211333 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -40.501 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: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -399.784065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.784065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.809121 (E_RNA) where: Base-Base interactions energy: -268.278 where: short stacking energy: -117.443 Base-Backbone interact. energy: -0.548 local terms energy: -130.983163 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -30.844 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: 212 Temperature: 1.100000 Total energy: -408.809914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.809914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.220487 (E_RNA) where: Base-Base interactions energy: -281.505 where: short stacking energy: -132.011 Base-Backbone interact. energy: -0.138 local terms energy: -127.577890 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -420.905865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.905865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.882823 (E_RNA) where: Base-Base interactions energy: -289.039 where: short stacking energy: -131.375 Base-Backbone interact. energy: -0.806 local terms energy: -132.037887 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -281.150443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.150443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.154734 (E_RNA) where: Base-Base interactions energy: -171.860 where: short stacking energy: -82.164 Base-Backbone interact. energy: -0.199 local terms energy: -109.095966 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -14.802 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -261.758471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.758471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.758471 (E_RNA) where: Base-Base interactions energy: -152.355 where: short stacking energy: -74.208 Base-Backbone interact. energy: -0.567 local terms energy: -108.836108 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -19.289 Dist. restrs. and SS energy: 0.000 (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: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -251.160172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.160172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.421807 (E_RNA) where: Base-Base interactions energy: -143.718 where: short stacking energy: -73.825 Base-Backbone interact. energy: 0.504 local terms energy: -108.207484 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -17.636 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: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -239.867884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.867884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.887732 (E_RNA) where: Base-Base interactions energy: -154.413 where: short stacking energy: -64.677 Base-Backbone interact. energy: -0.305 local terms energy: -85.169684 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -7.477 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: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -460.513748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.513748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.550828 (E_RNA) where: Base-Base interactions energy: -319.081 where: short stacking energy: -145.599 Base-Backbone interact. energy: -0.735 local terms energy: -140.735220 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -445.294357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.294357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.302494 (E_RNA) where: Base-Base interactions energy: -302.108 where: short stacking energy: -132.030 Base-Backbone interact. energy: -0.753 local terms energy: -142.441347 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -38.506 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: 213 Temperature: 1.000000 Total energy: -423.444046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.444046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.555008 (E_RNA) where: Base-Base interactions energy: -287.103 where: short stacking energy: -123.487 Base-Backbone interact. energy: -0.555 local terms energy: -135.896689 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -35.235 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: 213 Temperature: 1.050000 Total energy: -441.618746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.618746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.020741 (E_RNA) where: Base-Base interactions energy: -293.539 where: short stacking energy: -132.138 Base-Backbone interact. energy: -0.515 local terms energy: -147.966760 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -384.601408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.601408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.700432 (E_RNA) where: Base-Base interactions energy: -272.146 where: short stacking energy: -118.822 Base-Backbone interact. energy: -2.496 local terms energy: -110.058346 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -31.831 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: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -393.368519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.368519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.378756 (E_RNA) where: Base-Base interactions energy: -262.865 where: short stacking energy: -123.408 Base-Backbone interact. energy: -0.035 local terms energy: -130.478377 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -37.818 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: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -293.069416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.069416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.237172 (E_RNA) where: Base-Base interactions energy: -184.434 where: short stacking energy: -88.057 Base-Backbone interact. energy: -0.529 local terms energy: -108.274140 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -15.507 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: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -293.354403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.354403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.373630 (E_RNA) where: Base-Base interactions energy: -191.799 where: short stacking energy: -82.716 Base-Backbone interact. energy: 0.855 local terms energy: -102.429061 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -22.248 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: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -308.073418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.073418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.117959 (E_RNA) where: Base-Base interactions energy: -195.468 where: short stacking energy: -101.176 Base-Backbone interact. energy: 0.883 local terms energy: -113.533235 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -14.158 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -30.698 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -255.941979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.941979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.941979 (E_RNA) where: Base-Base interactions energy: -155.030 where: short stacking energy: -71.455 Base-Backbone interact. energy: -0.463 local terms energy: -100.449172 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -14.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -463.295575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.295575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.417463 (E_RNA) where: Base-Base interactions energy: -317.196 where: short stacking energy: -146.114 Base-Backbone interact. energy: -0.003 local terms energy: -146.218623 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -444.604119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.604119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.620905 (E_RNA) where: Base-Base interactions energy: -306.575 where: short stacking energy: -136.471 Base-Backbone interact. energy: -0.297 local terms energy: -137.748911 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -35.393 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: 214 Temperature: 1.000000 Total energy: -446.821594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.821594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.837062 (E_RNA) where: Base-Base interactions energy: -302.304 where: short stacking energy: -125.211 Base-Backbone interact. energy: -0.117 local terms energy: -144.415829 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -43.443 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: 214 Temperature: 1.050000 Total energy: -412.840544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.840544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.840544 (E_RNA) where: Base-Base interactions energy: -284.182 where: short stacking energy: -115.716 Base-Backbone interact. energy: -0.013 local terms energy: -128.645782 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -32.562 Dist. restrs. and SS energy: 0.000 (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: 214 Temperature: 1.100000 Total energy: -405.074504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.074504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.195501 (E_RNA) where: Base-Base interactions energy: -283.846 where: short stacking energy: -127.561 Base-Backbone interact. energy: -0.193 local terms energy: -121.156578 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -26.546 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -382.298545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.298545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.310703 (E_RNA) where: Base-Base interactions energy: -264.914 where: short stacking energy: -121.341 Base-Backbone interact. energy: -0.974 local terms energy: -116.423190 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -346.249099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.249099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.316206 (E_RNA) where: Base-Base interactions energy: -239.100 where: short stacking energy: -112.886 Base-Backbone interact. energy: -0.143 local terms energy: -107.072460 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -25.717 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -297.288327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.288327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.331100 (E_RNA) where: Base-Base interactions energy: -187.041 where: short stacking energy: -93.024 Base-Backbone interact. energy: -0.644 local terms energy: -109.646035 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -18.513 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: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -329.158286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.158286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.214618 (E_RNA) where: Base-Base interactions energy: -211.022 where: short stacking energy: -111.068 Base-Backbone interact. energy: -0.395 local terms energy: -117.797711 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -27.327 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: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -228.834399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.834399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.868389 (E_RNA) where: Base-Base interactions energy: -138.835 where: short stacking energy: -69.337 Base-Backbone interact. energy: -1.193 local terms energy: -88.839721 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -3.638 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -465.010546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.010546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.056248 (E_RNA) where: Base-Base interactions energy: -309.674 where: short stacking energy: -148.182 Base-Backbone interact. energy: -0.007 local terms energy: -155.375577 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -45.238 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -445.685367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.685367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.749804 (E_RNA) where: Base-Base interactions energy: -312.636 where: short stacking energy: -139.485 Base-Backbone interact. energy: -0.924 local terms energy: -132.189785 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -37.776 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: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -443.962781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.962781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.184957 (E_RNA) where: Base-Base interactions energy: -304.698 where: short stacking energy: -147.305 Base-Backbone interact. energy: -0.029 local terms energy: -139.457857 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -37.915 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: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -412.718438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.718438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.794427 (E_RNA) where: Base-Base interactions energy: -277.562 where: short stacking energy: -120.432 Base-Backbone interact. energy: -0.348 local terms energy: -134.884871 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -35.359 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: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -397.314286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.314286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.558969 (E_RNA) where: Base-Base interactions energy: -281.416 where: short stacking energy: -112.454 Base-Backbone interact. energy: -2.272 local terms energy: -113.871023 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -31.858 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -358.697587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.697587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.857783 (E_RNA) where: Base-Base interactions energy: -232.520 where: short stacking energy: -114.261 Base-Backbone interact. energy: -0.703 local terms energy: -125.635105 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -31.030 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: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -327.743726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.743726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.776035 (E_RNA) where: Base-Base interactions energy: -217.923 where: short stacking energy: -104.875 Base-Backbone interact. energy: -0.167 local terms energy: -109.686039 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -30.467 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: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -301.918324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.918324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.955658 (E_RNA) where: Base-Base interactions energy: -202.352 where: short stacking energy: -108.270 Base-Backbone interact. energy: -0.033 local terms energy: -99.570182 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -20.310 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -281.830455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.830455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.124455 (E_RNA) where: Base-Base interactions energy: -175.020 where: short stacking energy: -82.054 Base-Backbone interact. energy: -0.622 local terms energy: -106.481979 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -18.130 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -241.681603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.681603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.681603 (E_RNA) where: Base-Base interactions energy: -148.416 where: short stacking energy: -72.120 Base-Backbone interact. energy: -0.205 local terms energy: -93.059927 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -17.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -466.201010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.201010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.216529 (E_RNA) where: Base-Base interactions energy: -318.617 where: short stacking energy: -155.369 Base-Backbone interact. energy: -0.331 local terms energy: -147.267978 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -43.711 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -443.174317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.174317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.179837 (E_RNA) where: Base-Base interactions energy: -302.852 where: short stacking energy: -133.617 Base-Backbone interact. energy: -0.148 local terms energy: -140.179765 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -34.368 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: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -427.030748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.030748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.292082 (E_RNA) where: Base-Base interactions energy: -291.119 where: short stacking energy: -123.204 Base-Backbone interact. energy: -0.856 local terms energy: -136.317232 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -425.137655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.137655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.296121 (E_RNA) where: Base-Base interactions energy: -289.911 where: short stacking energy: -108.844 Base-Backbone interact. energy: -0.184 local terms energy: -135.200323 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -31.773 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -414.856648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.856648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.907933 (E_RNA) where: Base-Base interactions energy: -281.837 where: short stacking energy: -115.546 Base-Backbone interact. energy: -0.287 local terms energy: -132.783662 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -382.518621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.518621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.170339 (E_RNA) where: Base-Base interactions energy: -267.586 where: short stacking energy: -104.679 Base-Backbone interact. energy: -0.719 local terms energy: -114.864801 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -28.675 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: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -309.649402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.649402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.844610 (E_RNA) where: Base-Base interactions energy: -199.709 where: short stacking energy: -97.201 Base-Backbone interact. energy: -1.156 local terms energy: -108.979131 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -16.694 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: 216 Temperature: 1.250000 Total energy: -287.511275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.511275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.590429 (E_RNA) where: Base-Base interactions energy: -193.822 where: short stacking energy: -77.486 Base-Backbone interact. energy: -0.489 local terms energy: -93.280061 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -18.192 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: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -287.470928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.470928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.527042 (E_RNA) where: Base-Base interactions energy: -189.113 where: short stacking energy: -87.984 Base-Backbone interact. energy: -0.216 local terms energy: -98.198073 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -16.601 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: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -259.381222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.381222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.542117 (E_RNA) where: Base-Base interactions energy: -156.143 where: short stacking energy: -77.443 Base-Backbone interact. energy: -0.267 local terms energy: -103.132382 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -19.350 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: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -453.011566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.011566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.167897 (E_RNA) where: Base-Base interactions energy: -300.765 where: short stacking energy: -142.714 Base-Backbone interact. energy: -0.581 local terms energy: -151.821294 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -42.161 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: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -440.751460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.751460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.663768 (E_RNA) where: Base-Base interactions energy: -305.465 where: short stacking energy: -119.151 Base-Backbone interact. energy: -0.016 local terms energy: -136.182429 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -451.819390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.819390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.838180 (E_RNA) where: Base-Base interactions energy: -309.840 where: short stacking energy: -124.934 Base-Backbone interact. energy: -0.631 local terms energy: -142.367230 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -43.365 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -409.799540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.799540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.848959 (E_RNA) where: Base-Base interactions energy: -269.617 where: short stacking energy: -126.572 Base-Backbone interact. energy: -0.096 local terms energy: -140.136257 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -37.563 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: 217 Temperature: 1.100000 Total energy: -426.131180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.131180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.227530 (E_RNA) where: Base-Base interactions energy: -288.393 where: short stacking energy: -137.467 Base-Backbone interact. energy: -0.555 local terms energy: -137.279137 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -356.173952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.173952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.173952 (E_RNA) where: Base-Base interactions energy: -255.656 where: short stacking energy: -103.464 Base-Backbone interact. energy: 1.591 local terms energy: -102.109046 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -20.315 Dist. restrs. and SS energy: 0.000 (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: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -336.036474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.036474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.083889 (E_RNA) where: Base-Base interactions energy: -225.713 where: short stacking energy: -101.955 Base-Backbone interact. energy: -0.078 local terms energy: -110.292745 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -21.458 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -289.087375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.087375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.183027 (E_RNA) where: Base-Base interactions energy: -183.277 where: short stacking energy: -82.748 Base-Backbone interact. energy: -0.657 local terms energy: -106.248852 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -18.170 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -268.255930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.255930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.696782 (E_RNA) where: Base-Base interactions energy: -170.908 where: short stacking energy: -87.936 Base-Backbone interact. energy: -1.029 local terms energy: -96.760037 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -15.949 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: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -257.897428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.897428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.041301 (E_RNA) where: Base-Base interactions energy: -166.317 where: short stacking energy: -74.419 Base-Backbone interact. energy: -0.266 local terms energy: -91.458484 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -18.312 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: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -466.086512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.086512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.096235 (E_RNA) where: Base-Base interactions energy: -317.493 where: short stacking energy: -150.477 Base-Backbone interact. energy: -0.018 local terms energy: -148.584718 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -41.317 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: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -450.880151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.880151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.986163 (E_RNA) where: Base-Base interactions energy: -316.516 where: short stacking energy: -128.955 Base-Backbone interact. energy: -0.035 local terms energy: -134.435344 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -426.054662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.054662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.063349 (E_RNA) where: Base-Base interactions energy: -286.077 where: short stacking energy: -130.324 Base-Backbone interact. energy: -0.151 local terms energy: -139.835232 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -36.494 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: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -431.745549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.745549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.811641 (E_RNA) where: Base-Base interactions energy: -286.185 where: short stacking energy: -120.608 Base-Backbone interact. energy: -1.294 local terms energy: -144.332227 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -36.737 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: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -409.855559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.855559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.009153 (E_RNA) where: Base-Base interactions energy: -275.702 where: short stacking energy: -125.678 Base-Backbone interact. energy: -0.165 local terms energy: -134.141888 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -357.053678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.053678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.428099 (E_RNA) where: Base-Base interactions energy: -246.631 where: short stacking energy: -98.299 Base-Backbone interact. energy: -0.639 local terms energy: -110.157846 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -23.613 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -301.900406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.900406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.008501 (E_RNA) where: Base-Base interactions energy: -184.635 where: short stacking energy: -94.123 Base-Backbone interact. energy: -0.238 local terms energy: -117.134793 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -24.145 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -348.293344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.293344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.661520 (E_RNA) where: Base-Base interactions energy: -232.403 where: short stacking energy: -107.984 Base-Backbone interact. energy: -0.780 local terms energy: -115.478194 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -22.411 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -272.197424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.197424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.454871 (E_RNA) where: Base-Base interactions energy: -178.695 where: short stacking energy: -84.248 Base-Backbone interact. energy: -0.153 local terms energy: -93.607189 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -21.220 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: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -249.519383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.519383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.533319 (E_RNA) where: Base-Base interactions energy: -156.621 where: short stacking energy: -87.821 Base-Backbone interact. energy: -0.966 local terms energy: -91.945688 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -11.564 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: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -459.512119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.512119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.537441 (E_RNA) where: Base-Base interactions energy: -317.211 where: short stacking energy: -141.753 Base-Backbone interact. energy: -0.090 local terms energy: -142.236843 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -44.054 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -448.124931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.124931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.147163 (E_RNA) where: Base-Base interactions energy: -299.270 where: short stacking energy: -140.929 Base-Backbone interact. energy: -0.651 local terms energy: -148.226278 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -43.852 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: 219 Temperature: 1.000000 Total energy: -440.975048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.975048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.684795 (E_RNA) where: Base-Base interactions energy: -304.939 where: short stacking energy: -134.888 Base-Backbone interact. energy: -0.303 local terms energy: -136.442978 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -34.772 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: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -414.077467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.077467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.081180 (E_RNA) where: Base-Base interactions energy: -289.417 where: short stacking energy: -119.454 Base-Backbone interact. energy: -0.136 local terms energy: -124.527638 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -32.213 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: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -414.792803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.792803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.933329 (E_RNA) where: Base-Base interactions energy: -277.278 where: short stacking energy: -116.063 Base-Backbone interact. energy: -0.222 local terms energy: -137.434044 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -35.215 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -384.933274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.933274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.051995 (E_RNA) where: Base-Base interactions energy: -259.140 where: short stacking energy: -109.382 Base-Backbone interact. energy: -0.393 local terms energy: -125.518625 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -25.831 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: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -291.430024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.430024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.536510 (E_RNA) where: Base-Base interactions energy: -174.857 where: short stacking energy: -88.292 Base-Backbone interact. energy: 0.226 local terms energy: -116.905915 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -16.910 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: 219 Temperature: 1.250000 Total energy: -329.826763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.826763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.016011 (E_RNA) where: Base-Base interactions energy: -219.684 where: short stacking energy: -111.099 Base-Backbone interact. energy: -0.360 local terms energy: -109.971354 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -22.503 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: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -271.620137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.620137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.630782 (E_RNA) where: Base-Base interactions energy: -170.466 where: short stacking energy: -86.047 Base-Backbone interact. energy: 0.267 local terms energy: -101.432054 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -18.108 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -234.031554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.031554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.039252 (E_RNA) where: Base-Base interactions energy: -142.066 where: short stacking energy: -73.997 Base-Backbone interact. energy: -0.539 local terms energy: -91.434628 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -12.857 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -15.048 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -460.920677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.920677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.920677 (E_RNA) where: Base-Base interactions energy: -313.583 where: short stacking energy: -136.583 Base-Backbone interact. energy: -0.296 local terms energy: -147.041587 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -42.725 Dist. restrs. and SS energy: 0.000 (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: 220 Temperature: 0.950000 Total energy: -452.815081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.815081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.846043 (E_RNA) where: Base-Base interactions energy: -309.975 where: short stacking energy: -141.311 Base-Backbone interact. energy: 0.674 local terms energy: -143.544629 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -440.845397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.845397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.997426 (E_RNA) where: Base-Base interactions energy: -311.669 where: short stacking energy: -130.352 Base-Backbone interact. energy: -1.795 local terms energy: -130.532814 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: 3.152 (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: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -414.175845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.175845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.206365 (E_RNA) where: Base-Base interactions energy: -281.376 where: short stacking energy: -122.248 Base-Backbone interact. energy: -0.685 local terms energy: -132.146053 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -34.331 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -387.553574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.553574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.689415 (E_RNA) where: Base-Base interactions energy: -272.709 where: short stacking energy: -119.171 Base-Backbone interact. energy: -0.651 local terms energy: -114.329529 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -28.822 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -415.314071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.314071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.376415 (E_RNA) where: Base-Base interactions energy: -289.337 where: short stacking energy: -130.191 Base-Backbone interact. energy: -0.957 local terms energy: -125.082388 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -38.813 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: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -309.898473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.898473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.740021 (E_RNA) where: Base-Base interactions energy: -202.580 where: short stacking energy: -110.228 Base-Backbone interact. energy: -0.271 local terms energy: -107.888617 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -26.511 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -283.644053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.644053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.781961 (E_RNA) where: Base-Base interactions energy: -174.537 where: short stacking energy: -90.320 Base-Backbone interact. energy: -0.116 local terms energy: -109.128009 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -26.560 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: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -286.455140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.455140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.463461 (E_RNA) where: Base-Base interactions energy: -196.669 where: short stacking energy: -91.512 Base-Backbone interact. energy: 0.340 local terms energy: -90.134674 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -20.659 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -248.054271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.054271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.065660 (E_RNA) where: Base-Base interactions energy: -144.634 where: short stacking energy: -73.583 Base-Backbone interact. energy: -0.605 local terms energy: -102.826406 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -12.947 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: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -464.296586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.296586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.461531 (E_RNA) where: Base-Base interactions energy: -306.038 where: short stacking energy: -138.702 Base-Backbone interact. energy: -0.717 local terms energy: -157.706943 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -458.555508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.555508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.606377 (E_RNA) where: Base-Base interactions energy: -312.216 where: short stacking energy: -138.147 Base-Backbone interact. energy: -0.836 local terms energy: -145.555024 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -41.031 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: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -437.200927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.200927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.091655 (E_RNA) where: Base-Base interactions energy: -310.032 where: short stacking energy: -131.342 Base-Backbone interact. energy: -0.035 local terms energy: -129.025039 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -39.591 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -427.570877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.570877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.570877 (E_RNA) where: Base-Base interactions energy: -293.319 where: short stacking energy: -123.942 Base-Backbone interact. energy: -0.791 local terms energy: -133.460459 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 0.000 (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: 221 Temperature: 1.100000 Total energy: -377.632483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.632483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.834748 (E_RNA) where: Base-Base interactions energy: -253.899 where: short stacking energy: -116.709 Base-Backbone interact. energy: -0.366 local terms energy: -123.569360 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -29.339 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: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -411.418356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.418356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.486045 (E_RNA) where: Base-Base interactions energy: -282.063 where: short stacking energy: -135.354 Base-Backbone interact. energy: -0.239 local terms energy: -129.183639 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -38.112 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: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -308.824895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.824895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.991468 (E_RNA) where: Base-Base interactions energy: -190.327 where: short stacking energy: -95.007 Base-Backbone interact. energy: -0.892 local terms energy: -117.773232 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -24.386 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -299.034544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.034544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.094372 (E_RNA) where: Base-Base interactions energy: -191.560 where: short stacking energy: -92.777 Base-Backbone interact. energy: -0.572 local terms energy: -106.962647 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -19.703 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: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -263.331326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.331326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.385091 (E_RNA) where: Base-Base interactions energy: -170.009 where: short stacking energy: -91.004 Base-Backbone interact. energy: -0.303 local terms energy: -93.072896 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -18.272 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: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -239.694778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.694778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.052059 (E_RNA) where: Base-Base interactions energy: -138.296 where: short stacking energy: -57.677 Base-Backbone interact. energy: 0.548 local terms energy: -102.303408 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -12.141 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -458.688289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.688289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.917880 (E_RNA) where: Base-Base interactions energy: -311.415 where: short stacking energy: -143.505 Base-Backbone interact. energy: -0.510 local terms energy: -146.992595 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -37.475 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: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -448.649059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.649059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.690279 (E_RNA) where: Base-Base interactions energy: -305.720 where: short stacking energy: -136.566 Base-Backbone interact. energy: 0.781 local terms energy: -143.750924 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -42.960 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: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -446.193349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.193349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.268644 (E_RNA) where: Base-Base interactions energy: -301.578 where: short stacking energy: -128.807 Base-Backbone interact. energy: -0.324 local terms energy: -144.367422 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -425.941651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.941651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.944494 (E_RNA) where: Base-Base interactions energy: -296.717 where: short stacking energy: -124.663 Base-Backbone interact. energy: -0.666 local terms energy: -128.562178 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -35.750 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: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -403.671622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.671622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.085247 (E_RNA) where: Base-Base interactions energy: -272.235 where: short stacking energy: -112.955 Base-Backbone interact. energy: -0.848 local terms energy: -131.001699 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -30.467 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -397.020892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.020892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.394261 (E_RNA) where: Base-Base interactions energy: -271.932 where: short stacking energy: -113.230 Base-Backbone interact. energy: -1.213 local terms energy: -125.250025 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -34.932 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -326.792237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.792237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.867221 (E_RNA) where: Base-Base interactions energy: -204.969 where: short stacking energy: -89.191 Base-Backbone interact. energy: -0.745 local terms energy: -121.152980 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -24.712 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -285.229763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.229763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.313942 (E_RNA) where: Base-Base interactions energy: -190.509 where: short stacking energy: -94.529 Base-Backbone interact. energy: -0.479 local terms energy: -94.325957 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -15.553 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: 222 Temperature: 1.300000 Total energy: -279.896984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.896984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.083236 (E_RNA) where: Base-Base interactions energy: -176.042 where: short stacking energy: -78.113 Base-Backbone interact. energy: -0.665 local terms energy: -103.376490 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -15.870 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -226.144343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.144343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.245705 (E_RNA) where: Base-Base interactions energy: -135.768 where: short stacking energy: -64.633 Base-Backbone interact. energy: -0.847 local terms energy: -89.630555 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -8.918 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -453.833311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.833311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.019985 (E_RNA) where: Base-Base interactions energy: -308.810 where: short stacking energy: -141.491 Base-Backbone interact. energy: -0.620 local terms energy: -144.589777 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -42.132 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -447.922491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.922491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.949137 (E_RNA) where: Base-Base interactions energy: -306.500 where: short stacking energy: -142.346 Base-Backbone interact. energy: -0.228 local terms energy: -141.221139 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -38.971 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: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -437.203634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.203634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.242814 (E_RNA) where: Base-Base interactions energy: -306.227 where: short stacking energy: -127.360 Base-Backbone interact. energy: -0.487 local terms energy: -130.529217 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -31.500 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: 223 Temperature: 1.050000 Total energy: -420.937003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.937003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.148942 (E_RNA) where: Base-Base interactions energy: -291.975 where: short stacking energy: -122.180 Base-Backbone interact. energy: -0.183 local terms energy: -128.990129 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -32.135 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -421.837131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.837131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.887030 (E_RNA) where: Base-Base interactions energy: -301.968 where: short stacking energy: -126.434 Base-Backbone interact. energy: -0.052 local terms energy: -119.867542 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -33.774 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: 223 Temperature: 1.150000 Total energy: -405.907900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.907900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.914051 (E_RNA) where: Base-Base interactions energy: -275.006 where: short stacking energy: -128.876 Base-Backbone interact. energy: -0.595 local terms energy: -130.313325 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -37.519 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: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -339.227198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.227198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.227198 (E_RNA) where: Base-Base interactions energy: -214.586 where: short stacking energy: -102.852 Base-Backbone interact. energy: -0.060 local terms energy: -124.581264 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: 0.000 (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: 223 Temperature: 1.250000 Total energy: -374.695033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.695033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.981321 (E_RNA) where: Base-Base interactions energy: -251.176 where: short stacking energy: -111.033 Base-Backbone interact. energy: -0.522 local terms energy: -123.282727 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -35.955 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -283.085880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.085880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.176419 (E_RNA) where: Base-Base interactions energy: -187.030 where: short stacking energy: -80.188 Base-Backbone interact. energy: -2.974 local terms energy: -93.172748 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -12.762 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: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -256.214563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.214563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.349623 (E_RNA) where: Base-Base interactions energy: -160.531 where: short stacking energy: -71.988 Base-Backbone interact. energy: -0.373 local terms energy: -95.445947 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -8.969 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: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -452.512696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.512696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.552333 (E_RNA) where: Base-Base interactions energy: -304.988 where: short stacking energy: -136.985 Base-Backbone interact. energy: -1.365 local terms energy: -146.199616 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -446.217459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.217459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.276613 (E_RNA) where: Base-Base interactions energy: -292.533 where: short stacking energy: -143.636 Base-Backbone interact. energy: -1.989 local terms energy: -151.754476 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -42.661 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: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -467.352566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.352566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.758298 (E_RNA) where: Base-Base interactions energy: -319.724 where: short stacking energy: -144.524 Base-Backbone interact. energy: -0.171 local terms energy: -147.862919 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -40.875 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: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -433.747947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.747947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.079149 (E_RNA) where: Base-Base interactions energy: -303.624 where: short stacking energy: -127.221 Base-Backbone interact. energy: 1.029 local terms energy: -131.483366 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -33.018 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: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -404.090085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.090085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.289892 (E_RNA) where: Base-Base interactions energy: -278.198 where: short stacking energy: -117.257 Base-Backbone interact. energy: 0.146 local terms energy: -126.237889 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -31.583 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: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -409.489809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.489809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.516589 (E_RNA) where: Base-Base interactions energy: -270.205 where: short stacking energy: -127.436 Base-Backbone interact. energy: -0.323 local terms energy: -138.988648 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -38.430 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: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -359.508319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.508319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.544959 (E_RNA) where: Base-Base interactions energy: -237.654 where: short stacking energy: -104.842 Base-Backbone interact. energy: 0.203 local terms energy: -122.094278 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -30.093 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: 224 Temperature: 1.250000 Total energy: -318.191568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.191568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.244013 (E_RNA) where: Base-Base interactions energy: -214.721 where: short stacking energy: -108.295 Base-Backbone interact. energy: -0.154 local terms energy: -103.369489 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -23.325 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -286.352067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.352067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.462568 (E_RNA) where: Base-Base interactions energy: -190.468 where: short stacking energy: -78.690 Base-Backbone interact. energy: -0.781 local terms energy: -95.213848 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -14.215 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: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -252.033228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.033228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.150563 (E_RNA) where: Base-Base interactions energy: -164.804 where: short stacking energy: -79.003 Base-Backbone interact. energy: 1.012 local terms energy: -88.358979 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -14.679 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: 225 Temperature: 0.900000 Total energy: -455.287979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.287979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.335863 (E_RNA) where: Base-Base interactions energy: -301.504 where: short stacking energy: -153.438 Base-Backbone interact. energy: 1.142 local terms energy: -154.973557 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -44.296 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: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -437.334642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.334642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.462244 (E_RNA) where: Base-Base interactions energy: -304.523 where: short stacking energy: -133.070 Base-Backbone interact. energy: -0.084 local terms energy: -133.855349 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -446.722018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.722018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.726886 (E_RNA) where: Base-Base interactions energy: -307.020 where: short stacking energy: -138.376 Base-Backbone interact. energy: 0.209 local terms energy: -139.915901 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -43.432 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: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -422.140296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.140296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.246252 (E_RNA) where: Base-Base interactions energy: -292.833 where: short stacking energy: -129.575 Base-Backbone interact. energy: -0.085 local terms energy: -129.327677 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -36.418 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: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -424.854372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.854372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.854372 (E_RNA) where: Base-Base interactions energy: -287.547 where: short stacking energy: -129.307 Base-Backbone interact. energy: -0.431 local terms energy: -136.876493 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -36.977 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: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -422.568749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.568749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.568749 (E_RNA) where: Base-Base interactions energy: -291.106 where: short stacking energy: -120.837 Base-Backbone interact. energy: -0.656 local terms energy: -130.806389 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -32.643 Dist. restrs. and SS energy: 0.000 (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: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -366.296823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.296823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.362835 (E_RNA) where: Base-Base interactions energy: -241.253 where: short stacking energy: -109.836 Base-Backbone interact. energy: -0.982 local terms energy: -124.128027 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -33.852 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: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -281.507002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.507002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.613643 (E_RNA) where: Base-Base interactions energy: -170.625 where: short stacking energy: -79.055 Base-Backbone interact. energy: -0.141 local terms energy: -110.847467 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -18.813 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: 225 Temperature: 1.300000 Total energy: -311.686325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.686325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.824774 (E_RNA) where: Base-Base interactions energy: -210.214 where: short stacking energy: -73.472 Base-Backbone interact. energy: -1.765 local terms energy: -99.845441 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -11.720 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -270.695475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.695475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.160101 (E_RNA) where: Base-Base interactions energy: -163.535 where: short stacking energy: -79.770 Base-Backbone interact. energy: 0.351 local terms energy: -107.976175 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -16.180 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -464.527434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.527434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.046802 (E_RNA) where: Base-Base interactions energy: -314.631 where: short stacking energy: -148.430 Base-Backbone interact. energy: -0.017 local terms energy: -150.399218 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -40.799 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -443.758162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.758162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.799456 (E_RNA) where: Base-Base interactions energy: -298.295 where: short stacking energy: -139.291 Base-Backbone interact. energy: -0.164 local terms energy: -145.339793 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -40.731 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: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -426.895822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.895822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.943148 (E_RNA) where: Base-Base interactions energy: -286.671 where: short stacking energy: -133.293 Base-Backbone interact. energy: -0.625 local terms energy: -139.647656 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -36.319 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: 226 Temperature: 1.050000 Total energy: -429.526107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.526107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.540539 (E_RNA) where: Base-Base interactions energy: -294.519 where: short stacking energy: -130.008 Base-Backbone interact. energy: -0.866 local terms energy: -134.155906 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -44.009 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: 226 Temperature: 1.100000 Total energy: -404.584368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.584368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.584368 (E_RNA) where: Base-Base interactions energy: -282.705 where: short stacking energy: -120.731 Base-Backbone interact. energy: 2.340 local terms energy: -124.219589 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -32.288 Dist. restrs. and SS energy: 0.000 (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: 226 Temperature: 1.150000 Total energy: -387.488729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.488729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.536110 (E_RNA) where: Base-Base interactions energy: -271.838 where: short stacking energy: -107.124 Base-Backbone interact. energy: -0.681 local terms energy: -115.016860 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -30.857 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: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -343.611388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.611388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.873770 (E_RNA) where: Base-Base interactions energy: -231.686 where: short stacking energy: -97.988 Base-Backbone interact. energy: -0.200 local terms energy: -111.988308 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -21.388 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -285.087145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.087145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.333724 (E_RNA) where: Base-Base interactions energy: -176.619 where: short stacking energy: -100.774 Base-Backbone interact. energy: -0.454 local terms energy: -108.260866 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -23.817 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -308.642656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.642656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.025361 (E_RNA) where: Base-Base interactions energy: -215.011 where: short stacking energy: -88.011 Base-Backbone interact. energy: 1.283 local terms energy: -95.297384 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -23.911 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: 226 Temperature: 1.350000 Total energy: -292.549801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.549801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.709159 (E_RNA) where: Base-Base interactions energy: -196.149 where: short stacking energy: -80.274 Base-Backbone interact. energy: 2.272 local terms energy: -98.832148 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -8.252 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: 227 Temperature: 0.900000 Total energy: -459.623424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.623424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.817280 (E_RNA) where: Base-Base interactions energy: -306.525 where: short stacking energy: -139.130 Base-Backbone interact. energy: -0.400 local terms energy: -152.892384 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -42.622 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: 227 Temperature: 0.950000 Total energy: -442.825141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.825141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.825141 (E_RNA) where: Base-Base interactions energy: -293.553 where: short stacking energy: -145.654 Base-Backbone interact. energy: -0.328 local terms energy: -148.944301 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -425.711131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.711131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.796575 (E_RNA) where: Base-Base interactions energy: -290.022 where: short stacking energy: -138.185 Base-Backbone interact. energy: -0.023 local terms energy: -135.751515 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -434.430289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.430289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.474305 (E_RNA) where: Base-Base interactions energy: -289.142 where: short stacking energy: -130.173 Base-Backbone interact. energy: -0.235 local terms energy: -145.097207 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -406.364286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.364286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.458265 (E_RNA) where: Base-Base interactions energy: -270.956 where: short stacking energy: -122.617 Base-Backbone interact. energy: -0.281 local terms energy: -135.222076 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -36.840 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: 227 Temperature: 1.150000 Total energy: -398.134410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.134410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.196896 (E_RNA) where: Base-Base interactions energy: -267.072 where: short stacking energy: -114.809 Base-Backbone interact. energy: -0.099 local terms energy: -131.025990 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -36.847 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: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -341.733898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.733898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.790339 (E_RNA) where: Base-Base interactions energy: -214.420 where: short stacking energy: -105.856 Base-Backbone interact. energy: -0.351 local terms energy: -127.019510 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -28.362 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: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -291.209550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.209550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.262560 (E_RNA) where: Base-Base interactions energy: -196.215 where: short stacking energy: -85.358 Base-Backbone interact. energy: -1.078 local terms energy: -93.970156 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -15.026 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: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -267.844172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.844172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.884247 (E_RNA) where: Base-Base interactions energy: -148.362 where: short stacking energy: -74.056 Base-Backbone interact. energy: -1.551 local terms energy: -117.971587 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -21.809 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: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -309.813749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.813749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.844182 (E_RNA) where: Base-Base interactions energy: -199.393 where: short stacking energy: -94.882 Base-Backbone interact. energy: -0.107 local terms energy: -110.345033 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -28.791 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: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -458.814740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.814740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.845626 (E_RNA) where: Base-Base interactions energy: -315.389 where: short stacking energy: -152.203 Base-Backbone interact. energy: -0.024 local terms energy: -143.432268 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -43.183 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: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -448.435168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.435168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.438092 (E_RNA) where: Base-Base interactions energy: -307.334 where: short stacking energy: -130.946 Base-Backbone interact. energy: -0.002 local terms energy: -141.101317 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -39.598 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: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -449.388460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.388460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.440514 (E_RNA) where: Base-Base interactions energy: -301.684 where: short stacking energy: -140.234 Base-Backbone interact. energy: -0.008 local terms energy: -147.749232 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -41.099 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: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -430.898753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.898753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.916117 (E_RNA) where: Base-Base interactions energy: -306.966 where: short stacking energy: -140.299 Base-Backbone interact. energy: -0.007 local terms energy: -123.943533 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -33.204 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: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -418.829052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.829052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.840331 (E_RNA) where: Base-Base interactions energy: -280.906 where: short stacking energy: -135.552 Base-Backbone interact. energy: 0.193 local terms energy: -138.126818 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -36.603 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: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -402.527602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.527602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.544488 (E_RNA) where: Base-Base interactions energy: -277.366 where: short stacking energy: -123.406 Base-Backbone interact. energy: 0.270 local terms energy: -125.448448 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -31.689 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -323.900972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.900972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.073637 (E_RNA) where: Base-Base interactions energy: -220.935 where: short stacking energy: -109.416 Base-Backbone interact. energy: 0.771 local terms energy: -103.908901 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -27.092 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -339.154848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.154848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.200101 (E_RNA) where: Base-Base interactions energy: -216.309 where: short stacking energy: -113.036 Base-Backbone interact. energy: -1.122 local terms energy: -121.768763 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -30.936 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: 228 Temperature: 1.300000 Total energy: -318.549043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.549043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.741637 (E_RNA) where: Base-Base interactions energy: -212.878 where: short stacking energy: -96.578 Base-Backbone interact. energy: -1.808 local terms energy: -104.054865 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -23.100 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -259.397885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.397885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.693432 (E_RNA) where: Base-Base interactions energy: -167.404 where: short stacking energy: -86.731 Base-Backbone interact. energy: 0.610 local terms energy: -92.899641 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -12.686 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -443.875524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.875524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.875524 (E_RNA) where: Base-Base interactions energy: -294.357 where: short stacking energy: -145.141 Base-Backbone interact. energy: -0.555 local terms energy: -148.962673 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -42.339 Dist. restrs. and SS energy: 0.000 (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: 229 Temperature: 0.950000 Total energy: -449.771235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.771235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.945263 (E_RNA) where: Base-Base interactions energy: -318.444 where: short stacking energy: -142.962 Base-Backbone interact. energy: 0.175 local terms energy: -131.676156 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -38.699 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: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -436.225490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.225490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.311909 (E_RNA) where: Base-Base interactions energy: -296.694 where: short stacking energy: -119.703 Base-Backbone interact. energy: -1.260 local terms energy: -138.357616 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -30.357 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: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -430.423954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.423954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.447131 (E_RNA) where: Base-Base interactions energy: -303.138 where: short stacking energy: -141.997 Base-Backbone interact. energy: 1.774 local terms energy: -129.083298 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -34.160 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: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -403.663947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.663947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.825022 (E_RNA) where: Base-Base interactions energy: -286.940 where: short stacking energy: -116.856 Base-Backbone interact. energy: 2.206 local terms energy: -119.091217 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -32.645 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -402.580838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.580838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.121948 (E_RNA) where: Base-Base interactions energy: -276.962 where: short stacking energy: -123.455 Base-Backbone interact. energy: -0.037 local terms energy: -126.122615 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -287.500502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.500502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.538869 (E_RNA) where: Base-Base interactions energy: -187.540 where: short stacking energy: -90.244 Base-Backbone interact. energy: -1.274 local terms energy: -98.724959 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -15.608 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: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -332.628580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.628580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.628580 (E_RNA) where: Base-Base interactions energy: -219.324 where: short stacking energy: -101.838 Base-Backbone interact. energy: -0.630 local terms energy: -112.675409 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -28.956 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: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -289.823226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.823226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.899997 (E_RNA) where: Base-Base interactions energy: -183.562 where: short stacking energy: -86.701 Base-Backbone interact. energy: -0.334 local terms energy: -106.003638 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -19.028 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: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -241.444396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.444396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.444941 (E_RNA) where: Base-Base interactions energy: -165.802 where: short stacking energy: -75.616 Base-Backbone interact. energy: 0.639 local terms energy: -76.281986 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -10.886 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: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -452.187250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.187250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.187250 (E_RNA) where: Base-Base interactions energy: -315.521 where: short stacking energy: -135.337 Base-Backbone interact. energy: 1.331 local terms energy: -137.996498 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 0.000 (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: 230 Temperature: 0.950000 Total energy: -435.288695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.288695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.312443 (E_RNA) where: Base-Base interactions energy: -303.464 where: short stacking energy: -134.619 Base-Backbone interact. energy: -0.815 local terms energy: -131.033821 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -36.349 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: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -430.239064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.239064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.958072 (E_RNA) where: Base-Base interactions energy: -301.279 where: short stacking energy: -124.838 Base-Backbone interact. energy: -0.182 local terms energy: -129.497175 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -31.610 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -432.662858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.662858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.687224 (E_RNA) where: Base-Base interactions energy: -288.316 where: short stacking energy: -132.604 Base-Backbone interact. energy: -0.414 local terms energy: -143.957106 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -42.051 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: 230 Temperature: 1.100000 Total energy: -412.344439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.344439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.367218 (E_RNA) where: Base-Base interactions energy: -277.397 where: short stacking energy: -128.632 Base-Backbone interact. energy: -0.156 local terms energy: -134.814071 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -36.501 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: 230 Temperature: 1.150000 Total energy: -400.821548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.821548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.048038 (E_RNA) where: Base-Base interactions energy: -281.935 where: short stacking energy: -116.162 Base-Backbone interact. energy: -0.264 local terms energy: -118.848606 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -31.136 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -322.675794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.675794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.675794 (E_RNA) where: Base-Base interactions energy: -216.415 where: short stacking energy: -114.909 Base-Backbone interact. energy: -0.185 local terms energy: -106.075630 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -28.592 Dist. restrs. and SS energy: 0.000 (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: 230 Temperature: 1.250000 Total energy: -274.477707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.477707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.569836 (E_RNA) where: Base-Base interactions energy: -176.338 where: short stacking energy: -86.074 Base-Backbone interact. energy: 0.234 local terms energy: -98.466411 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -20.512 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: 230 Temperature: 1.300000 Total energy: -297.463288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.463288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.984115 (E_RNA) where: Base-Base interactions energy: -189.852 where: short stacking energy: -95.621 Base-Backbone interact. energy: -0.860 local terms energy: -107.272217 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -22.311 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -243.410082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.410082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.451351 (E_RNA) where: Base-Base interactions energy: -153.817 where: short stacking energy: -76.394 Base-Backbone interact. energy: 1.130 local terms energy: -90.763981 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -3.248 tors. eta vs tors. theta energy: -15.629 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: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -455.623198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.623198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.642425 (E_RNA) where: Base-Base interactions energy: -307.811 where: short stacking energy: -133.789 Base-Backbone interact. energy: -0.684 local terms energy: -147.147970 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -40.429 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: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -438.963741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.963741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.698593 (E_RNA) where: Base-Base interactions energy: -303.444 where: short stacking energy: -123.660 Base-Backbone interact. energy: -0.256 local terms energy: -135.998629 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -427.475236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.475236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.587346 (E_RNA) where: Base-Base interactions energy: -286.799 where: short stacking energy: -136.434 Base-Backbone interact. energy: -0.742 local terms energy: -140.046449 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -39.782 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: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -409.757301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.757301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.847942 (E_RNA) where: Base-Base interactions energy: -281.835 where: short stacking energy: -125.830 Base-Backbone interact. energy: -0.092 local terms energy: -127.921072 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -405.002115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.002115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.051825 (E_RNA) where: Base-Base interactions energy: -274.346 where: short stacking energy: -119.712 Base-Backbone interact. energy: -1.250 local terms energy: -129.456553 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -36.838 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: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -417.482517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.482517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.991134 (E_RNA) where: Base-Base interactions energy: -290.556 where: short stacking energy: -124.009 Base-Backbone interact. energy: 0.764 local terms energy: -128.199702 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -35.882 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: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -350.954527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.954527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.154935 (E_RNA) where: Base-Base interactions energy: -236.495 where: short stacking energy: -111.956 Base-Backbone interact. energy: 2.857 local terms energy: -117.516817 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -31.678 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -318.804980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.804980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.917746 (E_RNA) where: Base-Base interactions energy: -208.893 where: short stacking energy: -92.796 Base-Backbone interact. energy: -0.272 local terms energy: -109.752727 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -19.357 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -283.678765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.678765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.901623 (E_RNA) where: Base-Base interactions energy: -182.867 where: short stacking energy: -87.091 Base-Backbone interact. energy: -1.058 local terms energy: -99.976031 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -19.531 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -255.117953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.117953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.147382 (E_RNA) where: Base-Base interactions energy: -163.370 where: short stacking energy: -65.656 Base-Backbone interact. energy: -0.632 local terms energy: -91.145340 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -12.004 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: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -459.905109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.905109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.914907 (E_RNA) where: Base-Base interactions energy: -312.318 where: short stacking energy: -146.095 Base-Backbone interact. energy: -1.102 local terms energy: -146.494771 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -42.645 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: 232 Temperature: 0.950000 Total energy: -436.162570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.162570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.507832 (E_RNA) where: Base-Base interactions energy: -298.681 where: short stacking energy: -126.717 Base-Backbone interact. energy: -0.327 local terms energy: -137.500134 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -32.864 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -427.074611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.074611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.100949 (E_RNA) where: Base-Base interactions energy: -291.648 where: short stacking energy: -148.660 Base-Backbone interact. energy: -0.279 local terms energy: -135.173251 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -425.048106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.048106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.215995 (E_RNA) where: Base-Base interactions energy: -279.491 where: short stacking energy: -137.661 Base-Backbone interact. energy: -0.706 local terms energy: -145.018247 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -410.511432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.511432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.893520 (E_RNA) where: Base-Base interactions energy: -289.270 where: short stacking energy: -123.902 Base-Backbone interact. energy: -0.906 local terms energy: -120.717477 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -30.123 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: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -380.003004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.003004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.147699 (E_RNA) where: Base-Base interactions energy: -258.807 where: short stacking energy: -119.506 Base-Backbone interact. energy: -0.905 local terms energy: -120.435547 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -32.435 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -335.330408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.330408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.330408 (E_RNA) where: Base-Base interactions energy: -223.280 where: short stacking energy: -98.730 Base-Backbone interact. energy: -1.085 local terms energy: -110.965347 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -33.344 Dist. restrs. and SS energy: 0.000 (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: 232 Temperature: 1.250000 Total energy: -335.028250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.028250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.112671 (E_RNA) where: Base-Base interactions energy: -232.233 where: short stacking energy: -96.609 Base-Backbone interact. energy: 0.486 local terms energy: -103.365837 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -12.922 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: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -271.574547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.574547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.741267 (E_RNA) where: Base-Base interactions energy: -174.256 where: short stacking energy: -91.068 Base-Backbone interact. energy: 1.324 local terms energy: -98.809399 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -20.944 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -251.877531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.877531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.981778 (E_RNA) where: Base-Base interactions energy: -153.470 where: short stacking energy: -69.311 Base-Backbone interact. energy: -0.231 local terms energy: -98.280585 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -15.249 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: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -460.719871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.719871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.772267 (E_RNA) where: Base-Base interactions energy: -308.662 where: short stacking energy: -141.372 Base-Backbone interact. energy: -0.103 local terms energy: -152.007615 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -444.098054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.098054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.551432 (E_RNA) where: Base-Base interactions energy: -311.909 where: short stacking energy: -133.484 Base-Backbone interact. energy: -1.387 local terms energy: -132.254930 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -34.008 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -428.487512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.487512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.560086 (E_RNA) where: Base-Base interactions energy: -287.009 where: short stacking energy: -133.728 Base-Backbone interact. energy: -0.899 local terms energy: -140.651898 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -410.502091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.502091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.502091 (E_RNA) where: Base-Base interactions energy: -272.673 where: short stacking energy: -123.657 Base-Backbone interact. energy: -1.379 local terms energy: -136.450981 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -31.878 Dist. restrs. and SS energy: 0.000 (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: 233 Temperature: 1.100000 Total energy: -400.017369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.017369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.017369 (E_RNA) where: Base-Base interactions energy: -273.902 where: short stacking energy: -128.936 Base-Backbone interact. energy: -0.032 local terms energy: -126.083078 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: 0.000 (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: 233 Temperature: 1.150000 Total energy: -363.337506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.337506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.436972 (E_RNA) where: Base-Base interactions energy: -254.262 where: short stacking energy: -112.487 Base-Backbone interact. energy: -0.557 local terms energy: -108.618305 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: -26.103 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -396.515954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.515954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.515954 (E_RNA) where: Base-Base interactions energy: -263.885 where: short stacking energy: -114.333 Base-Backbone interact. energy: -1.008 local terms energy: -131.622751 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -33.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -335.687886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.687886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.687886 (E_RNA) where: Base-Base interactions energy: -235.192 where: short stacking energy: -108.077 Base-Backbone interact. energy: -0.185 local terms energy: -100.310075 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -27.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -270.373463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.373463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.406754 (E_RNA) where: Base-Base interactions energy: -178.858 where: short stacking energy: -96.749 Base-Backbone interact. energy: 3.558 local terms energy: -95.105969 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -14.810 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: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -284.139129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.139129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.166902 (E_RNA) where: Base-Base interactions energy: -181.773 where: short stacking energy: -89.623 Base-Backbone interact. energy: 3.749 local terms energy: -106.142634 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -21.429 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: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -450.999884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.999884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.019679 (E_RNA) where: Base-Base interactions energy: -307.582 where: short stacking energy: -132.543 Base-Backbone interact. energy: -1.596 local terms energy: -141.841189 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -34.731 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: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -470.681724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.681724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.733725 (E_RNA) where: Base-Base interactions energy: -320.696 where: short stacking energy: -143.452 Base-Backbone interact. energy: -1.029 local terms energy: -149.008267 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -44.790 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: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -433.941963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.941963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.025722 (E_RNA) where: Base-Base interactions energy: -294.404 where: short stacking energy: -134.344 Base-Backbone interact. energy: -1.033 local terms energy: -138.588615 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -39.384 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: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -418.694553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.694553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.703820 (E_RNA) where: Base-Base interactions energy: -288.933 where: short stacking energy: -133.374 Base-Backbone interact. energy: -1.852 local terms energy: -127.918786 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -38.022 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: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -378.620264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.620264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.915820 (E_RNA) where: Base-Base interactions energy: -253.811 where: short stacking energy: -128.783 Base-Backbone interact. energy: 0.332 local terms energy: -125.437479 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -395.903827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.903827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.930260 (E_RNA) where: Base-Base interactions energy: -275.445 where: short stacking energy: -119.823 Base-Backbone interact. energy: -0.184 local terms energy: -120.301982 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -31.419 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -335.780849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.780849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.849763 (E_RNA) where: Base-Base interactions energy: -225.032 where: short stacking energy: -93.525 Base-Backbone interact. energy: -0.450 local terms energy: -110.367551 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -23.272 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -326.890803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.890803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.960129 (E_RNA) where: Base-Base interactions energy: -221.895 where: short stacking energy: -89.339 Base-Backbone interact. energy: -0.515 local terms energy: -104.549817 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -20.440 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -265.264836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.264836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.412843 (E_RNA) where: Base-Base interactions energy: -164.846 where: short stacking energy: -79.026 Base-Backbone interact. energy: -0.168 local terms energy: -100.398458 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -18.792 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: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -235.147064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.147064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.149508 (E_RNA) where: Base-Base interactions energy: -142.198 where: short stacking energy: -61.224 Base-Backbone interact. energy: -0.670 local terms energy: -92.281607 where: bonds (distance) C4'-P energy: -10.501 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -11.610 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: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -449.077031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.077031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.276833 (E_RNA) where: Base-Base interactions energy: -313.250 where: short stacking energy: -133.825 Base-Backbone interact. energy: -0.194 local terms energy: -135.832064 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -432.745639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.745639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.754627 (E_RNA) where: Base-Base interactions energy: -296.195 where: short stacking energy: -130.786 Base-Backbone interact. energy: -0.106 local terms energy: -136.454123 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -31.851 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: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -439.229536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.229536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.304367 (E_RNA) where: Base-Base interactions energy: -299.942 where: short stacking energy: -129.256 Base-Backbone interact. energy: -0.002 local terms energy: -139.360656 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -36.494 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: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -408.793539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.793539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.902081 (E_RNA) where: Base-Base interactions energy: -265.450 where: short stacking energy: -123.136 Base-Backbone interact. energy: -0.495 local terms energy: -142.956681 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -38.982 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: 235 Temperature: 1.100000 Total energy: -371.602200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.602200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.989087 (E_RNA) where: Base-Base interactions energy: -256.281 where: short stacking energy: -123.685 Base-Backbone interact. energy: -0.426 local terms energy: -115.282024 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -26.464 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -402.969767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.969767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.739505 (E_RNA) where: Base-Base interactions energy: -276.018 where: short stacking energy: -129.022 Base-Backbone interact. energy: -0.040 local terms energy: -127.681961 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -334.040803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.040803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.275718 (E_RNA) where: Base-Base interactions energy: -219.602 where: short stacking energy: -91.782 Base-Backbone interact. energy: -0.274 local terms energy: -115.400579 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -24.975 Dist. restrs. and SS energy: 1.235 (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: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -386.035475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.035475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.035475 (E_RNA) where: Base-Base interactions energy: -256.745 where: short stacking energy: -131.599 Base-Backbone interact. energy: 0.167 local terms energy: -129.458331 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 0.000 (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: 235 Temperature: 1.300000 Total energy: -306.419251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.419251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.568640 (E_RNA) where: Base-Base interactions energy: -189.229 where: short stacking energy: -92.918 Base-Backbone interact. energy: 0.201 local terms energy: -117.540496 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -29.289 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: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -254.608350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.608350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.723291 (E_RNA) where: Base-Base interactions energy: -149.237 where: short stacking energy: -60.711 Base-Backbone interact. energy: -0.521 local terms energy: -104.965564 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -13.637 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -434.964773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.964773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.964773 (E_RNA) where: Base-Base interactions energy: -303.185 where: short stacking energy: -131.761 Base-Backbone interact. energy: -0.187 local terms energy: -131.592720 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -448.472975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.472975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.132898 (E_RNA) where: Base-Base interactions energy: -306.616 where: short stacking energy: -130.099 Base-Backbone interact. energy: -0.497 local terms energy: -143.019970 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -438.811961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.811961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.000847 (E_RNA) where: Base-Base interactions energy: -300.249 where: short stacking energy: -135.604 Base-Backbone interact. energy: -0.218 local terms energy: -138.534403 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -411.313753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.313753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.654152 (E_RNA) where: Base-Base interactions energy: -266.466 where: short stacking energy: -142.409 Base-Backbone interact. energy: -0.440 local terms energy: -144.747421 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -390.831178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.831178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.831178 (E_RNA) where: Base-Base interactions energy: -259.067 where: short stacking energy: -122.680 Base-Backbone interact. energy: -0.223 local terms energy: -131.541021 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -36.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -368.392659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.392659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.477092 (E_RNA) where: Base-Base interactions energy: -252.180 where: short stacking energy: -115.627 Base-Backbone interact. energy: -0.829 local terms energy: -115.467778 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -24.392 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: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -342.905697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.905697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.955605 (E_RNA) where: Base-Base interactions energy: -221.372 where: short stacking energy: -113.312 Base-Backbone interact. energy: -0.578 local terms energy: -121.005129 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -27.760 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: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -351.896665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.896665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.987730 (E_RNA) where: Base-Base interactions energy: -235.435 where: short stacking energy: -102.870 Base-Backbone interact. energy: -0.438 local terms energy: -116.114784 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -23.541 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: 236 Temperature: 1.300000 Total energy: -293.908692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.908692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.983584 (E_RNA) where: Base-Base interactions energy: -193.226 where: short stacking energy: -85.059 Base-Backbone interact. energy: 0.959 local terms energy: -101.716108 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -20.970 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -281.749056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.749056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.765890 (E_RNA) where: Base-Base interactions energy: -179.802 where: short stacking energy: -81.517 Base-Backbone interact. energy: 2.478 local terms energy: -104.441417 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -21.521 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: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -459.133831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.133831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.292337 (E_RNA) where: Base-Base interactions energy: -316.601 where: short stacking energy: -144.508 Base-Backbone interact. energy: -0.083 local terms energy: -142.608087 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -37.241 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: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -448.878451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.878451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.177464 (E_RNA) where: Base-Base interactions energy: -310.987 where: short stacking energy: -131.061 Base-Backbone interact. energy: -0.004 local terms energy: -138.186546 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -37.935 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -430.371985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.371985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.390289 (E_RNA) where: Base-Base interactions energy: -286.256 where: short stacking energy: -126.487 Base-Backbone interact. energy: -0.285 local terms energy: -143.848840 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -39.714 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: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -432.352604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.352604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.400387 (E_RNA) where: Base-Base interactions energy: -291.267 where: short stacking energy: -145.999 Base-Backbone interact. energy: -0.103 local terms energy: -141.030468 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -383.481190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.481190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.683686 (E_RNA) where: Base-Base interactions energy: -257.850 where: short stacking energy: -105.627 Base-Backbone interact. energy: -0.598 local terms energy: -125.235886 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -29.994 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -360.974937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.974937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.184689 (E_RNA) where: Base-Base interactions energy: -243.689 where: short stacking energy: -114.311 Base-Backbone interact. energy: -0.106 local terms energy: -117.389808 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -29.051 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -356.175710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.175710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.614726 (E_RNA) where: Base-Base interactions energy: -244.029 where: short stacking energy: -108.731 Base-Backbone interact. energy: -0.717 local terms energy: -111.868923 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -30.990 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -359.704081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.704081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.880763 (E_RNA) where: Base-Base interactions energy: -231.670 where: short stacking energy: -98.559 Base-Backbone interact. energy: -0.297 local terms energy: -127.913704 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -31.499 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: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -304.799445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.799445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.848783 (E_RNA) where: Base-Base interactions energy: -215.619 where: short stacking energy: -94.349 Base-Backbone interact. energy: -0.292 local terms energy: -88.937442 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -19.679 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: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -298.856798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.856798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.965714 (E_RNA) where: Base-Base interactions energy: -195.953 where: short stacking energy: -89.886 Base-Backbone interact. energy: -0.481 local terms energy: -102.531634 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -17.413 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: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -464.641827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.641827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.759670 (E_RNA) where: Base-Base interactions energy: -318.513 where: short stacking energy: -136.375 Base-Backbone interact. energy: -0.113 local terms energy: -146.133634 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -36.253 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: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -442.897869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.897869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.906357 (E_RNA) where: Base-Base interactions energy: -306.188 where: short stacking energy: -128.200 Base-Backbone interact. energy: -0.279 local terms energy: -136.439436 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -31.625 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: 238 Temperature: 1.000000 Total energy: -442.720857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.720857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.720857 (E_RNA) where: Base-Base interactions energy: -305.210 where: short stacking energy: -139.692 Base-Backbone interact. energy: 0.260 local terms energy: -137.770339 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -422.496333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.496333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.526063 (E_RNA) where: Base-Base interactions energy: -281.163 where: short stacking energy: -138.384 Base-Backbone interact. energy: -0.055 local terms energy: -141.308337 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -37.529 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: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -410.893357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.893357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.041309 (E_RNA) where: Base-Base interactions energy: -283.138 where: short stacking energy: -126.424 Base-Backbone interact. energy: -0.335 local terms energy: -127.567872 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -363.879498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.879498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.879498 (E_RNA) where: Base-Base interactions energy: -238.740 where: short stacking energy: -104.552 Base-Backbone interact. energy: -0.027 local terms energy: -125.113130 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -33.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -365.288127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.288127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.290208 (E_RNA) where: Base-Base interactions energy: -242.834 where: short stacking energy: -122.833 Base-Backbone interact. energy: 0.295 local terms energy: -122.751020 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -33.486 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: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -317.690046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.690046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.862716 (E_RNA) where: Base-Base interactions energy: -205.539 where: short stacking energy: -93.029 Base-Backbone interact. energy: -0.239 local terms energy: -112.084808 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -21.002 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: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -262.132311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.132311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.331132 (E_RNA) where: Base-Base interactions energy: -175.309 where: short stacking energy: -85.665 Base-Backbone interact. energy: 4.398 local terms energy: -91.420464 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -12.273 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -299.777768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.777768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.797540 (E_RNA) where: Base-Base interactions energy: -199.282 where: short stacking energy: -94.168 Base-Backbone interact. energy: 1.321 local terms energy: -101.837001 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -14.247 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: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -461.534683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.534683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.570158 (E_RNA) where: Base-Base interactions energy: -324.078 where: short stacking energy: -145.679 Base-Backbone interact. energy: -0.017 local terms energy: -137.475088 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -39.391 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: 239 Temperature: 0.950000 Total energy: -451.079748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.079748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.079748 (E_RNA) where: Base-Base interactions energy: -302.466 where: short stacking energy: -148.561 Base-Backbone interact. energy: -0.802 local terms energy: -147.811714 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -44.106 Dist. restrs. and SS energy: 0.000 (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: 239 Temperature: 1.000000 Total energy: -443.343662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.343662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.359664 (E_RNA) where: Base-Base interactions energy: -309.383 where: short stacking energy: -132.102 Base-Backbone interact. energy: 3.641 local terms energy: -137.618328 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -38.843 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: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -420.956310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.956310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.965664 (E_RNA) where: Base-Base interactions energy: -278.579 where: short stacking energy: -120.195 Base-Backbone interact. energy: -0.638 local terms energy: -141.748496 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -35.170 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: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -398.293102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.293102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.308411 (E_RNA) where: Base-Base interactions energy: -265.376 where: short stacking energy: -126.365 Base-Backbone interact. energy: -0.433 local terms energy: -132.499420 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -36.054 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: 239 Temperature: 1.150000 Total energy: -352.691759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.691759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.726208 (E_RNA) where: Base-Base interactions energy: -237.241 where: short stacking energy: -99.571 Base-Backbone interact. energy: 2.210 local terms energy: -117.695504 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -26.979 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -343.249760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.249760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.307192 (E_RNA) where: Base-Base interactions energy: -211.915 where: short stacking energy: -105.156 Base-Backbone interact. energy: -0.146 local terms energy: -131.245945 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -30.946 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: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -320.256351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.256351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.628490 (E_RNA) where: Base-Base interactions energy: -202.588 where: short stacking energy: -100.364 Base-Backbone interact. energy: -0.039 local terms energy: -118.001746 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -27.379 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: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -249.736087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.736087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.757801 (E_RNA) where: Base-Base interactions energy: -152.338 where: short stacking energy: -82.289 Base-Backbone interact. energy: -0.373 local terms energy: -97.046579 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -18.734 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -255.812163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.812163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.882527 (E_RNA) where: Base-Base interactions energy: -157.415 where: short stacking energy: -73.981 Base-Backbone interact. energy: -0.393 local terms energy: -98.074963 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -15.378 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: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -458.542980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.542980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.593779 (E_RNA) where: Base-Base interactions energy: -307.547 where: short stacking energy: -146.283 Base-Backbone interact. energy: -1.078 local terms energy: -149.969541 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -39.592 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: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -436.000179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.000179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.012505 (E_RNA) where: Base-Base interactions energy: -296.004 where: short stacking energy: -141.305 Base-Backbone interact. energy: -0.092 local terms energy: -139.917417 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -423.153710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.153710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.161179 (E_RNA) where: Base-Base interactions energy: -290.332 where: short stacking energy: -128.780 Base-Backbone interact. energy: -0.769 local terms energy: -132.060131 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -34.786 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: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -421.951917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.951917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.319240 (E_RNA) where: Base-Base interactions energy: -290.564 where: short stacking energy: -116.624 Base-Backbone interact. energy: -0.108 local terms energy: -131.647252 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -34.971 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -406.020575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.020575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.170450 (E_RNA) where: Base-Base interactions energy: -271.149 where: short stacking energy: -124.917 Base-Backbone interact. energy: -1.443 local terms energy: -133.578869 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -37.287 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: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -354.878082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.878082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.931614 (E_RNA) where: Base-Base interactions energy: -252.527 where: short stacking energy: -108.776 Base-Backbone interact. energy: -0.256 local terms energy: -102.148378 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -23.646 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: 240 Temperature: 1.200000 Total energy: -335.360013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.360013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.467276 (E_RNA) where: Base-Base interactions energy: -219.843 where: short stacking energy: -101.053 Base-Backbone interact. energy: -0.700 local terms energy: -114.924572 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -26.810 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: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -313.424524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.424524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.439964 (E_RNA) where: Base-Base interactions energy: -198.341 where: short stacking energy: -106.718 Base-Backbone interact. energy: -0.375 local terms energy: -114.724148 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -25.837 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: 240 Temperature: 1.300000 Total energy: -265.553905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.553905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.769964 (E_RNA) where: Base-Base interactions energy: -159.640 where: short stacking energy: -76.513 Base-Backbone interact. energy: -0.254 local terms energy: -105.875629 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -15.026 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -242.645075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.645075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.402694 (E_RNA) where: Base-Base interactions energy: -157.704 where: short stacking energy: -83.649 Base-Backbone interact. energy: 0.868 local terms energy: -87.566138 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -1.921 tors. eta vs tors. theta energy: -13.261 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -447.694464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.694464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.750055 (E_RNA) where: Base-Base interactions energy: -306.646 where: short stacking energy: -129.606 Base-Backbone interact. energy: 0.536 local terms energy: -141.640249 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -35.559 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: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -445.140113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.140113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.203080 (E_RNA) where: Base-Base interactions energy: -292.485 where: short stacking energy: -131.277 Base-Backbone interact. energy: -0.577 local terms energy: -152.140835 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -41.835 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: 241 Temperature: 1.000000 Total energy: -441.894452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.894452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.909115 (E_RNA) where: Base-Base interactions energy: -293.049 where: short stacking energy: -123.289 Base-Backbone interact. energy: -0.754 local terms energy: -148.106184 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -39.510 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: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -405.600335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.600335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.676321 (E_RNA) where: Base-Base interactions energy: -272.505 where: short stacking energy: -130.213 Base-Backbone interact. energy: -0.355 local terms energy: -132.816921 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -43.306 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: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -425.144366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.144366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.261673 (E_RNA) where: Base-Base interactions energy: -296.626 where: short stacking energy: -125.491 Base-Backbone interact. energy: -0.269 local terms energy: -128.366898 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -34.724 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -318.427283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.427283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.443013 (E_RNA) where: Base-Base interactions energy: -204.777 where: short stacking energy: -100.876 Base-Backbone interact. energy: -0.741 local terms energy: -112.925102 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -25.852 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: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -342.683364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.683364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.683364 (E_RNA) where: Base-Base interactions energy: -230.844 where: short stacking energy: -112.619 Base-Backbone interact. energy: -0.272 local terms energy: -111.567025 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -25.988 Dist. restrs. and SS energy: 0.000 (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: 241 Temperature: 1.250000 Total energy: -253.933402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.933402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.145033 (E_RNA) where: Base-Base interactions energy: -144.560 where: short stacking energy: -73.570 Base-Backbone interact. energy: -0.260 local terms energy: -109.324742 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -13.572 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -282.990439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.990439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.900499 (E_RNA) where: Base-Base interactions energy: -188.096 where: short stacking energy: -101.549 Base-Backbone interact. energy: -0.825 local terms energy: -95.979596 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -11.913 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -27.909 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -240.922883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.922883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.143126 (E_RNA) where: Base-Base interactions energy: -149.187 where: short stacking energy: -73.863 Base-Backbone interact. energy: 0.939 local terms energy: -92.895303 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -9.837 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -462.880980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.880980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.080450 (E_RNA) where: Base-Base interactions energy: -317.155 where: short stacking energy: -151.196 Base-Backbone interact. energy: -0.135 local terms energy: -145.790086 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -44.061 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: 242 Temperature: 0.950000 Total energy: -440.752158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.752158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.972021 (E_RNA) where: Base-Base interactions energy: -299.848 where: short stacking energy: -131.663 Base-Backbone interact. energy: -0.020 local terms energy: -141.103334 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -38.157 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: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -432.620761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.620761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.701518 (E_RNA) where: Base-Base interactions energy: -289.604 where: short stacking energy: -142.991 Base-Backbone interact. energy: -0.296 local terms energy: -142.801410 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -41.708 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -425.989818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.989818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.008117 (E_RNA) where: Base-Base interactions energy: -287.687 where: short stacking energy: -120.189 Base-Backbone interact. energy: -1.429 local terms energy: -136.892615 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -34.122 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: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -417.508665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.508665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.719245 (E_RNA) where: Base-Base interactions energy: -286.346 where: short stacking energy: -131.883 Base-Backbone interact. energy: -0.166 local terms energy: -131.207502 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -41.031 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -320.635036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.635036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.635271 (E_RNA) where: Base-Base interactions energy: -204.007 where: short stacking energy: -83.309 Base-Backbone interact. energy: -0.780 local terms energy: -115.848313 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -18.941 Dist. restrs. and SS energy: 0.000 (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: 242 Temperature: 1.200000 Total energy: -349.873547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.873547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.046637 (E_RNA) where: Base-Base interactions energy: -240.879 where: short stacking energy: -105.898 Base-Backbone interact. energy: -0.414 local terms energy: -108.753771 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -24.813 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -246.744236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.744236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.744236 (E_RNA) where: Base-Base interactions energy: -160.148 where: short stacking energy: -78.192 Base-Backbone interact. energy: -0.476 local terms energy: -86.120605 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -12.639 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: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -240.681639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.681639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.743363 (E_RNA) where: Base-Base interactions energy: -155.191 where: short stacking energy: -65.288 Base-Backbone interact. energy: -0.652 local terms energy: -84.900791 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -8.147 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -245.659069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.659069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.727251 (E_RNA) where: Base-Base interactions energy: -169.987 where: short stacking energy: -79.926 Base-Backbone interact. energy: 1.171 local terms energy: -76.911450 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -5.356 tors. eta vs tors. theta energy: -10.834 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: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -455.706713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.706713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.706713 (E_RNA) where: Base-Base interactions energy: -312.446 where: short stacking energy: -150.161 Base-Backbone interact. energy: -0.219 local terms energy: -143.041367 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -43.265 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: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -454.392025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.392025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.661792 (E_RNA) where: Base-Base interactions energy: -299.311 where: short stacking energy: -139.679 Base-Backbone interact. energy: -0.002 local terms energy: -155.349222 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -423.763923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.763923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.888494 (E_RNA) where: Base-Base interactions energy: -290.882 where: short stacking energy: -133.096 Base-Backbone interact. energy: -0.015 local terms energy: -132.991481 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -401.738239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.738239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.526105 (E_RNA) where: Base-Base interactions energy: -278.401 where: short stacking energy: -134.222 Base-Backbone interact. energy: -0.003 local terms energy: -124.122049 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -424.575811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.575811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.575811 (E_RNA) where: Base-Base interactions energy: -288.106 where: short stacking energy: -121.557 Base-Backbone interact. energy: -0.649 local terms energy: -135.820173 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -37.333 Dist. restrs. and SS energy: 0.000 (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: 243 Temperature: 1.150000 Total energy: -379.122849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.122849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.122849 (E_RNA) where: Base-Base interactions energy: -254.908 where: short stacking energy: -115.426 Base-Backbone interact. energy: -0.085 local terms energy: -124.129612 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 0.000 (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: 243 Temperature: 1.200000 Total energy: -308.106463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.106463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.117507 (E_RNA) where: Base-Base interactions energy: -198.185 where: short stacking energy: -88.450 Base-Backbone interact. energy: -2.983 local terms energy: -106.950033 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -17.441 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -257.671288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.671288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.954070 (E_RNA) where: Base-Base interactions energy: -154.881 where: short stacking energy: -75.020 Base-Backbone interact. energy: -0.298 local terms energy: -102.774596 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -13.613 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -275.862812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.862812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.899758 (E_RNA) where: Base-Base interactions energy: -167.443 where: short stacking energy: -82.193 Base-Backbone interact. energy: -0.783 local terms energy: -107.673342 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -17.758 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -261.516733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.516733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.805386 (E_RNA) where: Base-Base interactions energy: -160.211 where: short stacking energy: -79.711 Base-Backbone interact. energy: -0.251 local terms energy: -101.343185 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -23.775 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: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -464.391544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.391544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.412721 (E_RNA) where: Base-Base interactions energy: -314.812 where: short stacking energy: -144.843 Base-Backbone interact. energy: -0.179 local terms energy: -149.422529 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -41.121 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: 244 Temperature: 0.950000 Total energy: -435.557946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.557946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.860318 (E_RNA) where: Base-Base interactions energy: -286.014 where: short stacking energy: -126.888 Base-Backbone interact. energy: -0.008 local terms energy: -149.838511 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -412.052061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.052061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.997841 (E_RNA) where: Base-Base interactions energy: -279.963 where: short stacking energy: -126.010 Base-Backbone interact. energy: -0.648 local terms energy: -132.386523 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -412.204242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.204242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.662667 (E_RNA) where: Base-Base interactions energy: -280.861 where: short stacking energy: -117.068 Base-Backbone interact. energy: -0.184 local terms energy: -131.617797 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -34.368 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: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -375.395554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.395554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.510446 (E_RNA) where: Base-Base interactions energy: -250.538 where: short stacking energy: -124.346 Base-Backbone interact. energy: -0.322 local terms energy: -124.650262 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -30.110 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: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -396.826888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.826888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.898510 (E_RNA) where: Base-Base interactions energy: -260.228 where: short stacking energy: -123.355 Base-Backbone interact. energy: -0.101 local terms energy: -136.569542 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -40.269 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: 244 Temperature: 1.200000 Total energy: -324.504049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.504049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.562375 (E_RNA) where: Base-Base interactions energy: -208.407 where: short stacking energy: -98.307 Base-Backbone interact. energy: -0.818 local terms energy: -115.337594 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -25.254 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: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -269.676281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.676281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.876511 (E_RNA) where: Base-Base interactions energy: -171.706 where: short stacking energy: -88.508 Base-Backbone interact. energy: -0.553 local terms energy: -97.618046 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -14.109 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: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -295.665026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.665026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.746359 (E_RNA) where: Base-Base interactions energy: -193.172 where: short stacking energy: -87.101 Base-Backbone interact. energy: -1.882 local terms energy: -100.692776 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -20.087 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: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -253.625715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.625715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.771547 (E_RNA) where: Base-Base interactions energy: -159.154 where: short stacking energy: -85.440 Base-Backbone interact. energy: -0.379 local terms energy: -94.238868 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -15.660 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -454.783417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.783417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.280719 (E_RNA) where: Base-Base interactions energy: -307.953 where: short stacking energy: -150.245 Base-Backbone interact. energy: -0.216 local terms energy: -147.111097 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -42.770 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -414.413691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.413691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.920525 (E_RNA) where: Base-Base interactions energy: -294.766 where: short stacking energy: -126.278 Base-Backbone interact. energy: -1.025 local terms energy: -121.129474 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -432.225264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.225264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.225264 (E_RNA) where: Base-Base interactions energy: -292.201 where: short stacking energy: -135.410 Base-Backbone interact. energy: -0.046 local terms energy: -139.978919 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -40.567 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: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -414.884045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.884045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.930960 (E_RNA) where: Base-Base interactions energy: -289.043 where: short stacking energy: -134.279 Base-Backbone interact. energy: -0.338 local terms energy: -125.550386 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -32.479 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -372.566867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.566867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.566867 (E_RNA) where: Base-Base interactions energy: -255.603 where: short stacking energy: -124.002 Base-Backbone interact. energy: -0.233 local terms energy: -116.731116 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -31.417 Dist. restrs. and SS energy: 0.000 (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: 245 Temperature: 1.150000 Total energy: -374.639885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.639885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.893875 (E_RNA) where: Base-Base interactions energy: -251.226 where: short stacking energy: -115.967 Base-Backbone interact. energy: -0.697 local terms energy: -122.970678 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -28.233 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -327.468085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.468085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.495397 (E_RNA) where: Base-Base interactions energy: -222.426 where: short stacking energy: -98.964 Base-Backbone interact. energy: -0.844 local terms energy: -104.225296 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -22.760 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: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -298.851123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.851123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.983052 (E_RNA) where: Base-Base interactions energy: -186.562 where: short stacking energy: -88.503 Base-Backbone interact. energy: -0.746 local terms energy: -111.675589 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -21.504 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: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -276.018005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.018005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.082188 (E_RNA) where: Base-Base interactions energy: -173.950 where: short stacking energy: -85.133 Base-Backbone interact. energy: -0.269 local terms energy: -101.863603 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -13.733 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -242.044971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.044971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.058138 (E_RNA) where: Base-Base interactions energy: -165.467 where: short stacking energy: -71.963 Base-Backbone interact. energy: 0.683 local terms energy: -77.273621 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -6.571 tors. eta vs tors. theta energy: -8.877 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: 246 Temperature: 0.900000 Total energy: -454.074492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.074492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.075178 (E_RNA) where: Base-Base interactions energy: -308.962 where: short stacking energy: -143.938 Base-Backbone interact. energy: -1.073 local terms energy: -144.039745 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -41.757 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -430.981152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.981152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.523206 (E_RNA) where: Base-Base interactions energy: -286.693 where: short stacking energy: -130.792 Base-Backbone interact. energy: -0.554 local terms energy: -144.276231 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -430.723902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.723902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.851033 (E_RNA) where: Base-Base interactions energy: -285.578 where: short stacking energy: -131.859 Base-Backbone interact. energy: 0.058 local terms energy: -145.331881 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -415.579901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.579901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.625533 (E_RNA) where: Base-Base interactions energy: -286.181 where: short stacking energy: -119.202 Base-Backbone interact. energy: -1.013 local terms energy: -128.432172 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -32.385 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -382.041445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.041445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.096903 (E_RNA) where: Base-Base interactions energy: -271.332 where: short stacking energy: -116.789 Base-Backbone interact. energy: -0.019 local terms energy: -110.746038 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -33.001 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -382.967582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.967582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.068971 (E_RNA) where: Base-Base interactions energy: -266.123 where: short stacking energy: -109.237 Base-Backbone interact. energy: -1.012 local terms energy: -115.933890 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -30.207 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: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -304.737240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.737240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.023361 (E_RNA) where: Base-Base interactions energy: -205.884 where: short stacking energy: -100.940 Base-Backbone interact. energy: -0.031 local terms energy: -99.107860 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -19.556 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -269.927797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.927797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.122435 (E_RNA) where: Base-Base interactions energy: -166.901 where: short stacking energy: -79.249 Base-Backbone interact. energy: -0.968 local terms energy: -102.253609 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -11.320 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -241.645074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.645074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.765595 (E_RNA) where: Base-Base interactions energy: -144.391 where: short stacking energy: -70.983 Base-Backbone interact. energy: -0.369 local terms energy: -97.005467 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -9.435 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: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -247.196182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.196182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.337455 (E_RNA) where: Base-Base interactions energy: -154.122 where: short stacking energy: -75.073 Base-Backbone interact. energy: -0.265 local terms energy: -92.950608 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -13.415 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: 247 Temperature: 0.900000 Total energy: -455.565940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.565940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.607044 (E_RNA) where: Base-Base interactions energy: -300.415 where: short stacking energy: -141.978 Base-Backbone interact. energy: -0.045 local terms energy: -155.146809 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -46.564 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: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -438.887556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.887556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.887556 (E_RNA) where: Base-Base interactions energy: -301.816 where: short stacking energy: -137.643 Base-Backbone interact. energy: 1.240 local terms energy: -138.311986 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 0.000 (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: 247 Temperature: 1.000000 Total energy: -415.527909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.527909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.592338 (E_RNA) where: Base-Base interactions energy: -286.672 where: short stacking energy: -131.826 Base-Backbone interact. energy: -0.473 local terms energy: -128.448195 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -432.186384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.186384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.190657 (E_RNA) where: Base-Base interactions energy: -303.557 where: short stacking energy: -132.367 Base-Backbone interact. energy: -0.045 local terms energy: -128.588497 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -36.681 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: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -400.184924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.184924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.228113 (E_RNA) where: Base-Base interactions energy: -269.342 where: short stacking energy: -129.386 Base-Backbone interact. energy: -0.705 local terms energy: -130.181912 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -40.505 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: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -400.486320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.486320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.494903 (E_RNA) where: Base-Base interactions energy: -264.986 where: short stacking energy: -127.027 Base-Backbone interact. energy: -0.050 local terms energy: -135.458431 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -34.038 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: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -314.734542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.734542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.759575 (E_RNA) where: Base-Base interactions energy: -207.024 where: short stacking energy: -102.467 Base-Backbone interact. energy: -0.085 local terms energy: -107.649766 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -5.434 tors. eta vs tors. theta energy: -24.230 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -257.807014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.807014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.897947 (E_RNA) where: Base-Base interactions energy: -174.262 where: short stacking energy: -99.374 Base-Backbone interact. energy: -0.512 local terms energy: -83.123921 where: bonds (distance) C4'-P energy: -10.624 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -18.013 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: 247 Temperature: 1.300000 Total energy: -290.612218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.612218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.618633 (E_RNA) where: Base-Base interactions energy: -194.029 where: short stacking energy: -76.955 Base-Backbone interact. energy: -0.560 local terms energy: -96.028998 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -16.655 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: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -244.660295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.660295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.872819 (E_RNA) where: Base-Base interactions energy: -154.096 where: short stacking energy: -82.896 Base-Backbone interact. energy: 0.105 local terms energy: -90.882183 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -13.282 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -451.373441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.373441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.401381 (E_RNA) where: Base-Base interactions energy: -309.412 where: short stacking energy: -135.480 Base-Backbone interact. energy: -0.185 local terms energy: -141.804242 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -452.440183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.440183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.440183 (E_RNA) where: Base-Base interactions energy: -306.563 where: short stacking energy: -143.274 Base-Backbone interact. energy: -0.291 local terms energy: -145.586380 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -45.040 Dist. restrs. and SS energy: 0.000 (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: 248 Temperature: 1.000000 Total energy: -444.245828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.245828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.261609 (E_RNA) where: Base-Base interactions energy: -303.974 where: short stacking energy: -143.027 Base-Backbone interact. energy: -0.347 local terms energy: -139.940345 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -41.930 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: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -399.606924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.606924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.708371 (E_RNA) where: Base-Base interactions energy: -272.977 where: short stacking energy: -123.996 Base-Backbone interact. energy: -0.105 local terms energy: -126.626547 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -28.719 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -392.477495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.477495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.489072 (E_RNA) where: Base-Base interactions energy: -274.316 where: short stacking energy: -124.799 Base-Backbone interact. energy: -0.639 local terms energy: -117.534221 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -33.588 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: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -377.630861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.630861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.701957 (E_RNA) where: Base-Base interactions energy: -248.734 where: short stacking energy: -115.705 Base-Backbone interact. energy: 1.465 local terms energy: -130.433185 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -25.848 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -343.619909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.619909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.682056 (E_RNA) where: Base-Base interactions energy: -230.286 where: short stacking energy: -110.023 Base-Backbone interact. energy: -0.053 local terms energy: -113.342920 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -27.246 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: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -304.433058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.433058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.452881 (E_RNA) where: Base-Base interactions energy: -198.352 where: short stacking energy: -97.327 Base-Backbone interact. energy: -0.481 local terms energy: -105.620295 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -23.652 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: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -286.212730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.212730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.314975 (E_RNA) where: Base-Base interactions energy: -178.393 where: short stacking energy: -75.518 Base-Backbone interact. energy: -0.154 local terms energy: -107.767920 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -21.459 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: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -253.743972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.743972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.890430 (E_RNA) where: Base-Base interactions energy: -145.766 where: short stacking energy: -74.392 Base-Backbone interact. energy: -0.215 local terms energy: -107.909121 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -18.986 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: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -448.634837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.634837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.634837 (E_RNA) where: Base-Base interactions energy: -307.542 where: short stacking energy: -139.941 Base-Backbone interact. energy: -0.566 local terms energy: -140.526794 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -35.512 Dist. restrs. and SS energy: 0.000 (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: -447.114929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.114929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.199732 (E_RNA) where: Base-Base interactions energy: -305.719 where: short stacking energy: -144.395 Base-Backbone interact. energy: -0.179 local terms energy: -141.301569 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -41.645 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -435.224724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.224724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.269213 (E_RNA) where: Base-Base interactions energy: -305.216 where: short stacking energy: -132.195 Base-Backbone interact. energy: -1.105 local terms energy: -128.948342 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -36.908 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: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -417.382097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.382097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.391415 (E_RNA) where: Base-Base interactions energy: -283.326 where: short stacking energy: -130.336 Base-Backbone interact. energy: -0.747 local terms energy: -133.319067 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -37.165 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: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -411.459065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.459065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.901999 (E_RNA) where: Base-Base interactions energy: -277.262 where: short stacking energy: -117.532 Base-Backbone interact. energy: -0.317 local terms energy: -134.323221 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -32.533 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: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -358.792512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.792512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.994315 (E_RNA) where: Base-Base interactions energy: -246.302 where: short stacking energy: -124.442 Base-Backbone interact. energy: -0.168 local terms energy: -112.524400 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -33.234 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: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -375.841619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.841619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.948924 (E_RNA) where: Base-Base interactions energy: -247.846 where: short stacking energy: -120.391 Base-Backbone interact. energy: -0.109 local terms energy: -127.994180 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -34.878 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: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -310.152702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.152702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.289188 (E_RNA) where: Base-Base interactions energy: -201.310 where: short stacking energy: -83.943 Base-Backbone interact. energy: -0.353 local terms energy: -108.625771 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -19.190 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: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -265.870476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.870476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.292849 (E_RNA) where: Base-Base interactions energy: -153.934 where: short stacking energy: -72.865 Base-Backbone interact. energy: -2.095 local terms energy: -110.264317 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -15.525 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: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -268.442984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.442984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.465105 (E_RNA) where: Base-Base interactions energy: -162.486 where: short stacking energy: -68.932 Base-Backbone interact. energy: -0.458 local terms energy: -105.520924 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -14.363 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -463.951374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.951374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.984664 (E_RNA) where: Base-Base interactions energy: -313.539 where: short stacking energy: -138.322 Base-Backbone interact. energy: -0.650 local terms energy: -149.795189 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -435.210893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.210893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.210893 (E_RNA) where: Base-Base interactions energy: -295.943 where: short stacking energy: -120.827 Base-Backbone interact. energy: -0.562 local terms energy: -138.706533 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -428.399168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.399168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.423872 (E_RNA) where: Base-Base interactions energy: -293.544 where: short stacking energy: -135.363 Base-Backbone interact. energy: -0.777 local terms energy: -134.102305 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -35.211 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: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -416.423065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.423065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.754525 (E_RNA) where: Base-Base interactions energy: -291.146 where: short stacking energy: -126.500 Base-Backbone interact. energy: -0.999 local terms energy: -124.609578 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -36.372 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: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -392.527949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.527949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.554056 (E_RNA) where: Base-Base interactions energy: -271.214 where: short stacking energy: -116.805 Base-Backbone interact. energy: 1.777 local terms energy: -123.116979 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -29.618 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: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -391.014906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.014906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.099801 (E_RNA) where: Base-Base interactions energy: -268.751 where: short stacking energy: -120.730 Base-Backbone interact. energy: -0.170 local terms energy: -122.178986 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -31.614 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -344.658616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.658616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.710353 (E_RNA) where: Base-Base interactions energy: -231.199 where: short stacking energy: -103.583 Base-Backbone interact. energy: -0.388 local terms energy: -113.123386 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -29.443 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -291.700905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.700905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.115428 (E_RNA) where: Base-Base interactions energy: -180.493 where: short stacking energy: -81.447 Base-Backbone interact. energy: -0.430 local terms energy: -111.192174 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -20.290 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -252.215106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.215106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.268558 (E_RNA) where: Base-Base interactions energy: -167.358 where: short stacking energy: -86.769 Base-Backbone interact. energy: -0.281 local terms energy: -84.628655 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -14.223 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: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -268.304306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.304306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.415671 (E_RNA) where: Base-Base interactions energy: -181.757 where: short stacking energy: -82.374 Base-Backbone interact. energy: -1.417 local terms energy: -85.242251 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -17.575 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: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -461.533489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.533489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.605975 (E_RNA) where: Base-Base interactions energy: -316.014 where: short stacking energy: -145.144 Base-Backbone interact. energy: -0.515 local terms energy: -145.076997 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -441.962714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.962714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.963645 (E_RNA) where: Base-Base interactions energy: -297.300 where: short stacking energy: -131.695 Base-Backbone interact. energy: -0.433 local terms energy: -144.230678 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -37.063 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: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -429.240649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.240649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.264035 (E_RNA) where: Base-Base interactions energy: -286.951 where: short stacking energy: -139.090 Base-Backbone interact. energy: -0.806 local terms energy: -141.506985 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -38.389 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: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -425.782317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.782317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.116656 (E_RNA) where: Base-Base interactions energy: -290.844 where: short stacking energy: -125.166 Base-Backbone interact. energy: -0.092 local terms energy: -135.180867 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -31.827 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: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -413.217581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.217581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.410379 (E_RNA) where: Base-Base interactions energy: -285.297 where: short stacking energy: -130.546 Base-Backbone interact. energy: -0.006 local terms energy: -128.107852 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -40.549 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: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -372.170268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.170268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.443849 (E_RNA) where: Base-Base interactions energy: -250.297 where: short stacking energy: -109.986 Base-Backbone interact. energy: -0.213 local terms energy: -121.934520 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -29.715 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -403.564286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.564286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.591120 (E_RNA) where: Base-Base interactions energy: -277.445 where: short stacking energy: -118.749 Base-Backbone interact. energy: 0.185 local terms energy: -126.331694 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -318.321332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.321332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.427385 (E_RNA) where: Base-Base interactions energy: -213.458 where: short stacking energy: -105.766 Base-Backbone interact. energy: -1.135 local terms energy: -103.834812 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -24.210 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -243.331379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.331379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.434939 (E_RNA) where: Base-Base interactions energy: -155.848 where: short stacking energy: -65.565 Base-Backbone interact. energy: -1.301 local terms energy: -86.285758 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -13.958 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: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -235.754845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.754845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.818173 (E_RNA) where: Base-Base interactions energy: -139.178 where: short stacking energy: -74.403 Base-Backbone interact. energy: 1.227 local terms energy: -97.867425 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -12.324 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: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -461.256680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.256680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.236918 (E_RNA) where: Base-Base interactions energy: -313.904 where: short stacking energy: -132.265 Base-Backbone interact. energy: -0.132 local terms energy: -149.201094 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -43.821 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -459.251070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.251070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.285258 (E_RNA) where: Base-Base interactions energy: -314.179 where: short stacking energy: -139.717 Base-Backbone interact. energy: -0.216 local terms energy: -144.890454 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -41.865 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: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -435.302811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.302811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.319467 (E_RNA) where: Base-Base interactions energy: -295.900 where: short stacking energy: -133.790 Base-Backbone interact. energy: -0.676 local terms energy: -138.743655 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -37.200 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: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -419.845989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.845989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.970726 (E_RNA) where: Base-Base interactions energy: -285.205 where: short stacking energy: -130.819 Base-Backbone interact. energy: -0.321 local terms energy: -134.445052 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -40.166 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: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -400.540156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.540156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.569524 (E_RNA) where: Base-Base interactions energy: -269.981 where: short stacking energy: -117.674 Base-Backbone interact. energy: 0.375 local terms energy: -130.963157 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -32.706 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: 252 Temperature: 1.150000 Total energy: -347.480270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.480270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.581227 (E_RNA) where: Base-Base interactions energy: -237.973 where: short stacking energy: -113.871 Base-Backbone interact. energy: -0.228 local terms energy: -109.379842 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -26.063 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -374.164808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.164808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.213192 (E_RNA) where: Base-Base interactions energy: -252.881 where: short stacking energy: -100.052 Base-Backbone interact. energy: -0.794 local terms energy: -120.537898 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -28.173 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: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -316.232521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.232521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.380849 (E_RNA) where: Base-Base interactions energy: -209.426 where: short stacking energy: -107.072 Base-Backbone interact. energy: 0.901 local terms energy: -107.856037 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -22.432 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: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -311.774508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.774508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.814116 (E_RNA) where: Base-Base interactions energy: -217.805 where: short stacking energy: -95.737 Base-Backbone interact. energy: -0.231 local terms energy: -93.778473 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -20.884 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: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -231.602081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.602081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.637691 (E_RNA) where: Base-Base interactions energy: -138.727 where: short stacking energy: -61.337 Base-Backbone interact. energy: -0.169 local terms energy: -92.741761 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -15.620 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: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -457.706149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.706149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.808848 (E_RNA) where: Base-Base interactions energy: -313.097 where: short stacking energy: -142.665 Base-Backbone interact. energy: -0.349 local terms energy: -145.363406 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 1.103 (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: 253 Temperature: 0.950000 Total energy: -439.197547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.197547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.375453 (E_RNA) where: Base-Base interactions energy: -301.817 where: short stacking energy: -143.127 Base-Backbone interact. energy: -0.094 local terms energy: -137.464419 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -40.752 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: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -445.465564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.465564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.525825 (E_RNA) where: Base-Base interactions energy: -305.962 where: short stacking energy: -133.590 Base-Backbone interact. energy: -0.046 local terms energy: -139.517733 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -41.958 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: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -433.578219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.578219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.588011 (E_RNA) where: Base-Base interactions energy: -297.301 where: short stacking energy: -136.068 Base-Backbone interact. energy: 0.652 local terms energy: -136.938955 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -40.504 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -396.321332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.321332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.321332 (E_RNA) where: Base-Base interactions energy: -265.386 where: short stacking energy: -127.207 Base-Backbone interact. energy: 0.169 local terms energy: -131.104411 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 0.000 (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: 253 Temperature: 1.150000 Total energy: -382.804591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.804591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.947304 (E_RNA) where: Base-Base interactions energy: -266.770 where: short stacking energy: -127.076 Base-Backbone interact. energy: -0.683 local terms energy: -115.493968 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -32.475 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -377.271575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.271575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.335505 (E_RNA) where: Base-Base interactions energy: -271.682 where: short stacking energy: -126.070 Base-Backbone interact. energy: -0.349 local terms energy: -105.304830 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -31.440 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: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -329.814148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.814148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.940824 (E_RNA) where: Base-Base interactions energy: -220.712 where: short stacking energy: -111.315 Base-Backbone interact. energy: 0.638 local terms energy: -109.867652 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -30.005 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: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -298.838331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.838331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.007906 (E_RNA) where: Base-Base interactions energy: -196.411 where: short stacking energy: -105.262 Base-Backbone interact. energy: 1.811 local terms energy: -104.407636 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -24.742 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: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -232.107805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.107805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.128036 (E_RNA) where: Base-Base interactions energy: -134.666 where: short stacking energy: -70.053 Base-Backbone interact. energy: -0.047 local terms energy: -97.415556 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -11.071 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: 254 Temperature: 0.900000 Total energy: -456.440835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.440835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.499321 (E_RNA) where: Base-Base interactions energy: -306.399 where: short stacking energy: -137.590 Base-Backbone interact. energy: -0.096 local terms energy: -150.004337 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -448.671245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.671245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.188243 (E_RNA) where: Base-Base interactions energy: -306.470 where: short stacking energy: -133.601 Base-Backbone interact. energy: -0.826 local terms energy: -141.892423 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -42.317 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: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -440.995816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.995816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.112902 (E_RNA) where: Base-Base interactions energy: -299.038 where: short stacking energy: -142.802 Base-Backbone interact. energy: 3.627 local terms energy: -145.701766 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -44.565 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: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -413.412601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.412601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.449034 (E_RNA) where: Base-Base interactions energy: -279.845 where: short stacking energy: -131.950 Base-Backbone interact. energy: -0.283 local terms energy: -133.320587 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -37.294 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: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -390.362828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.362828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.584271 (E_RNA) where: Base-Base interactions energy: -262.698 where: short stacking energy: -121.762 Base-Backbone interact. energy: 0.813 local terms energy: -128.699255 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -358.259982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.259982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.509937 (E_RNA) where: Base-Base interactions energy: -240.644 where: short stacking energy: -112.623 Base-Backbone interact. energy: -0.401 local terms energy: -117.464423 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -27.666 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -353.980096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.980096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.184558 (E_RNA) where: Base-Base interactions energy: -243.969 where: short stacking energy: -112.693 Base-Backbone interact. energy: -0.173 local terms energy: -110.042624 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -264.194100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.194100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.244710 (E_RNA) where: Base-Base interactions energy: -169.808 where: short stacking energy: -82.153 Base-Backbone interact. energy: 1.663 local terms energy: -96.099719 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -16.478 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: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -251.836061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.836061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.856181 (E_RNA) where: Base-Base interactions energy: -157.916 where: short stacking energy: -77.853 Base-Backbone interact. energy: -0.151 local terms energy: -93.789315 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -16.344 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: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -245.086379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.086379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.212608 (E_RNA) where: Base-Base interactions energy: -147.941 where: short stacking energy: -76.560 Base-Backbone interact. energy: -0.021 local terms energy: -97.250615 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -15.804 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: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -448.422379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.422379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.490233 (E_RNA) where: Base-Base interactions energy: -306.496 where: short stacking energy: -142.335 Base-Backbone interact. energy: -0.174 local terms energy: -141.820766 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -42.218 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: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -455.865983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.865983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.165304 (E_RNA) where: Base-Base interactions energy: -315.846 where: short stacking energy: -128.453 Base-Backbone interact. energy: -0.581 local terms energy: -141.738398 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 2.299 (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: 255 Temperature: 1.000000 Total energy: -446.562122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.562122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.602261 (E_RNA) where: Base-Base interactions energy: -306.195 where: short stacking energy: -147.097 Base-Backbone interact. energy: -0.174 local terms energy: -140.233155 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -42.482 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: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -418.368134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.368134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.368134 (E_RNA) where: Base-Base interactions energy: -284.916 where: short stacking energy: -137.323 Base-Backbone interact. energy: -0.272 local terms energy: -133.180153 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -35.443 Dist. restrs. and SS energy: 0.000 (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: 255 Temperature: 1.100000 Total energy: -409.221695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.221695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.417375 (E_RNA) where: Base-Base interactions energy: -272.217 where: short stacking energy: -133.325 Base-Backbone interact. energy: -0.128 local terms energy: -137.071652 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -371.037642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.037642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.054263 (E_RNA) where: Base-Base interactions energy: -247.105 where: short stacking energy: -120.456 Base-Backbone interact. energy: 0.716 local terms energy: -124.665243 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -32.084 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -327.887695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.887695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.912691 (E_RNA) where: Base-Base interactions energy: -211.996 where: short stacking energy: -108.428 Base-Backbone interact. energy: -0.286 local terms energy: -115.630986 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -26.700 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -315.258824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.258824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.293020 (E_RNA) where: Base-Base interactions energy: -201.874 where: short stacking energy: -78.425 Base-Backbone interact. energy: 0.804 local terms energy: -114.223278 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -16.642 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -277.519778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.519778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.575032 (E_RNA) where: Base-Base interactions energy: -172.700 where: short stacking energy: -72.502 Base-Backbone interact. energy: -1.001 local terms energy: -103.874121 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -14.235 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: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -265.306569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.306569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.429234 (E_RNA) where: Base-Base interactions energy: -180.626 where: short stacking energy: -82.740 Base-Backbone interact. energy: 0.343 local terms energy: -85.145752 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -13.541 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -11.244 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: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -460.495954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.495954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.775188 (E_RNA) where: Base-Base interactions energy: -316.062 where: short stacking energy: -136.656 Base-Backbone interact. energy: -0.575 local terms energy: -146.137854 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -437.339474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.339474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.467115 (E_RNA) where: Base-Base interactions energy: -295.482 where: short stacking energy: -145.709 Base-Backbone interact. energy: -0.190 local terms energy: -141.794635 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -45.009 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -445.955331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.955331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.069001 (E_RNA) where: Base-Base interactions energy: -298.394 where: short stacking energy: -145.673 Base-Backbone interact. energy: -0.026 local terms energy: -147.649079 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -43.246 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: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -435.621755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.621755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.658057 (E_RNA) where: Base-Base interactions energy: -295.809 where: short stacking energy: -139.792 Base-Backbone interact. energy: -0.026 local terms energy: -139.823194 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -41.730 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: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -412.179093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.179093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.225120 (E_RNA) where: Base-Base interactions energy: -282.329 where: short stacking energy: -123.052 Base-Backbone interact. energy: -0.241 local terms energy: -129.655427 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -34.457 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: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -398.825878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.825878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.121586 (E_RNA) where: Base-Base interactions energy: -272.083 where: short stacking energy: -124.441 Base-Backbone interact. energy: -0.289 local terms energy: -126.750011 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -317.860834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.860834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.930043 (E_RNA) where: Base-Base interactions energy: -200.039 where: short stacking energy: -102.553 Base-Backbone interact. energy: -0.766 local terms energy: -117.124245 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -26.996 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -301.417002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.417002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.545593 (E_RNA) where: Base-Base interactions energy: -189.056 where: short stacking energy: -84.799 Base-Backbone interact. energy: 0.521 local terms energy: -113.010595 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -21.787 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -290.228208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.228208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.259037 (E_RNA) where: Base-Base interactions energy: -185.964 where: short stacking energy: -95.459 Base-Backbone interact. energy: -0.540 local terms energy: -103.754933 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -20.547 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -234.945882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.945882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.954992 (E_RNA) where: Base-Base interactions energy: -135.440 where: short stacking energy: -65.287 Base-Backbone interact. energy: -0.609 local terms energy: -98.906080 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -12.758 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: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -450.619702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.619702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.621357 (E_RNA) where: Base-Base interactions energy: -304.834 where: short stacking energy: -138.927 Base-Backbone interact. energy: -0.207 local terms energy: -145.580397 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -41.123 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -442.651099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.651099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.924272 (E_RNA) where: Base-Base interactions energy: -295.843 where: short stacking energy: -141.859 Base-Backbone interact. energy: -0.329 local terms energy: -146.752987 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -43.976 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -427.331943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.331943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.474227 (E_RNA) where: Base-Base interactions energy: -280.652 where: short stacking energy: -133.556 Base-Backbone interact. energy: -0.161 local terms energy: -146.661163 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -45.248 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: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -426.313491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.313491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.324969 (E_RNA) where: Base-Base interactions energy: -279.090 where: short stacking energy: -131.299 Base-Backbone interact. energy: -0.463 local terms energy: -146.772459 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -39.719 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: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -396.641083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.641083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.656602 (E_RNA) where: Base-Base interactions energy: -265.514 where: short stacking energy: -113.670 Base-Backbone interact. energy: -0.606 local terms energy: -130.536701 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -30.658 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: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -404.649284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.649284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.801599 (E_RNA) where: Base-Base interactions energy: -275.064 where: short stacking energy: -136.359 Base-Backbone interact. energy: -0.087 local terms energy: -129.650898 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -36.185 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: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -345.238911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.238911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.352321 (E_RNA) where: Base-Base interactions energy: -228.869 where: short stacking energy: -109.336 Base-Backbone interact. energy: 0.414 local terms energy: -116.897074 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -20.280 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: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -320.581295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.581295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.582543 (E_RNA) where: Base-Base interactions energy: -211.173 where: short stacking energy: -96.076 Base-Backbone interact. energy: -0.252 local terms energy: -109.157077 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -21.064 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: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -282.985569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.985569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.131816 (E_RNA) where: Base-Base interactions energy: -179.571 where: short stacking energy: -84.725 Base-Backbone interact. energy: -1.454 local terms energy: -102.107013 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -18.521 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -238.161283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.161283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.171325 (E_RNA) where: Base-Base interactions energy: -150.894 where: short stacking energy: -62.998 Base-Backbone interact. energy: -0.268 local terms energy: -87.009049 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -6.683 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: 258 Temperature: 0.900000 Total energy: -463.635029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.635029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.654008 (E_RNA) where: Base-Base interactions energy: -312.121 where: short stacking energy: -158.844 Base-Backbone interact. energy: -0.015 local terms energy: -151.517359 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -47.930 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: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -452.068063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.068063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.201652 (E_RNA) where: Base-Base interactions energy: -314.266 where: short stacking energy: -141.954 Base-Backbone interact. energy: 1.523 local terms energy: -139.458641 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -43.235 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: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -431.484079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.484079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.494714 (E_RNA) where: Base-Base interactions energy: -293.518 where: short stacking energy: -124.948 Base-Backbone interact. energy: -0.229 local terms energy: -137.748394 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -40.020 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: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -423.885421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.885421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.121316 (E_RNA) where: Base-Base interactions energy: -287.625 where: short stacking energy: -118.614 Base-Backbone interact. energy: -0.024 local terms energy: -136.472199 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -37.319 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: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -418.236852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.236852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.323151 (E_RNA) where: Base-Base interactions energy: -285.073 where: short stacking energy: -130.549 Base-Backbone interact. energy: -0.002 local terms energy: -133.248807 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -37.224 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: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -348.701117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.701117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.988958 (E_RNA) where: Base-Base interactions energy: -230.820 where: short stacking energy: -110.254 Base-Backbone interact. energy: -0.743 local terms energy: -117.425055 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -29.905 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -366.407703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.407703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.507911 (E_RNA) where: Base-Base interactions energy: -251.039 where: short stacking energy: -111.565 Base-Backbone interact. energy: -0.650 local terms energy: -114.818993 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -28.692 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -353.773246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.773246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.773246 (E_RNA) where: Base-Base interactions energy: -235.699 where: short stacking energy: -112.713 Base-Backbone interact. energy: -0.671 local terms energy: -117.403556 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -28.856 Dist. restrs. and SS energy: 0.000 (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: 258 Temperature: 1.300000 Total energy: -303.062575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.062575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.233085 (E_RNA) where: Base-Base interactions energy: -205.621 where: short stacking energy: -98.686 Base-Backbone interact. energy: -0.530 local terms energy: -97.082391 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -21.863 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: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -241.165721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.165721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.300522 (E_RNA) where: Base-Base interactions energy: -147.958 where: short stacking energy: -71.017 Base-Backbone interact. energy: -0.838 local terms energy: -92.504726 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -13.393 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: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -466.464674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.464674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.464674 (E_RNA) where: Base-Base interactions energy: -310.673 where: short stacking energy: -146.610 Base-Backbone interact. energy: -0.585 local terms energy: -155.205769 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -44.306 Dist. restrs. and SS energy: 0.000 (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: 259 Temperature: 0.950000 Total energy: -459.176035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.176035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.248696 (E_RNA) where: Base-Base interactions energy: -314.803 where: short stacking energy: -136.819 Base-Backbone interact. energy: -0.515 local terms energy: -143.930519 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -44.048 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -429.251463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.251463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.272930 (E_RNA) where: Base-Base interactions energy: -291.405 where: short stacking energy: -129.381 Base-Backbone interact. energy: -0.067 local terms energy: -137.801130 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -36.537 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: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -428.910983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.910983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.017340 (E_RNA) where: Base-Base interactions energy: -280.925 where: short stacking energy: -133.742 Base-Backbone interact. energy: -0.007 local terms energy: -148.085164 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -37.916 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: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -403.085805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.085805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.173273 (E_RNA) where: Base-Base interactions energy: -280.673 where: short stacking energy: -123.285 Base-Backbone interact. energy: -0.016 local terms energy: -122.485132 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -358.015351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.015351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.028634 (E_RNA) where: Base-Base interactions energy: -239.372 where: short stacking energy: -120.353 Base-Backbone interact. energy: -1.064 local terms energy: -117.592533 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -31.729 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: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -316.900002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.900002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.958300 (E_RNA) where: Base-Base interactions energy: -207.646 where: short stacking energy: -88.828 Base-Backbone interact. energy: 0.393 local terms energy: -109.706081 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -20.525 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: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -338.986153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.986153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.016134 (E_RNA) where: Base-Base interactions energy: -230.536 where: short stacking energy: -110.291 Base-Backbone interact. energy: -0.167 local terms energy: -108.312637 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -30.417 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: 259 Temperature: 1.300000 Total energy: -287.772216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.772216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.772216 (E_RNA) where: Base-Base interactions energy: -183.236 where: short stacking energy: -76.425 Base-Backbone interact. energy: -0.287 local terms energy: -104.249121 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -14.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -241.255181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.255181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.422505 (E_RNA) where: Base-Base interactions energy: -144.421 where: short stacking energy: -69.458 Base-Backbone interact. energy: -0.058 local terms energy: -96.942843 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -20.238 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: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -461.234298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.234298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.501140 (E_RNA) where: Base-Base interactions energy: -310.791 where: short stacking energy: -149.232 Base-Backbone interact. energy: -0.363 local terms energy: -150.347108 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -47.058 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: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -454.741255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.741255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.741255 (E_RNA) where: Base-Base interactions energy: -310.894 where: short stacking energy: -140.444 Base-Backbone interact. energy: -0.086 local terms energy: -143.761619 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 0.000 (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: 260 Temperature: 1.000000 Total energy: -434.053647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.053647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.178502 (E_RNA) where: Base-Base interactions energy: -295.319 where: short stacking energy: -139.084 Base-Backbone interact. energy: -0.136 local terms energy: -138.723961 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -42.926 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -420.738182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.738182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.817765 (E_RNA) where: Base-Base interactions energy: -287.562 where: short stacking energy: -126.465 Base-Backbone interact. energy: -0.368 local terms energy: -132.888139 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -391.840825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.840825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.852652 (E_RNA) where: Base-Base interactions energy: -276.249 where: short stacking energy: -130.440 Base-Backbone interact. energy: 0.383 local terms energy: -115.986104 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -34.439 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: 260 Temperature: 1.150000 Total energy: -382.144434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.144434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.367530 (E_RNA) where: Base-Base interactions energy: -263.868 where: short stacking energy: -118.632 Base-Backbone interact. energy: -0.559 local terms energy: -117.940676 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -29.377 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: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -341.398032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.398032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.712550 (E_RNA) where: Base-Base interactions energy: -219.114 where: short stacking energy: -115.057 Base-Backbone interact. energy: -0.212 local terms energy: -122.386510 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -30.969 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -288.002839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.002839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.113180 (E_RNA) where: Base-Base interactions energy: -201.195 where: short stacking energy: -96.820 Base-Backbone interact. energy: 1.667 local terms energy: -88.584877 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -22.031 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -260.409745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.409745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.552719 (E_RNA) where: Base-Base interactions energy: -165.233 where: short stacking energy: -73.947 Base-Backbone interact. energy: -0.890 local terms energy: -94.429616 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -9.797 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: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -233.500165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.500165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.790176 (E_RNA) where: Base-Base interactions energy: -144.477 where: short stacking energy: -63.994 Base-Backbone interact. energy: 0.239 local terms energy: -89.552899 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -11.984 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: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -466.076976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.076976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.119084 (E_RNA) where: Base-Base interactions energy: -311.298 where: short stacking energy: -147.547 Base-Backbone interact. energy: -0.015 local terms energy: -154.806305 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -44.652 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: 261 Temperature: 0.950000 Total energy: -441.055296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.055296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.069196 (E_RNA) where: Base-Base interactions energy: -305.345 where: short stacking energy: -131.567 Base-Backbone interact. energy: -0.129 local terms energy: -135.595658 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -35.589 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: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -430.157911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.157911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.170181 (E_RNA) where: Base-Base interactions energy: -291.172 where: short stacking energy: -134.442 Base-Backbone interact. energy: -0.488 local terms energy: -138.510140 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -38.051 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: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -431.483968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.483968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.786954 (E_RNA) where: Base-Base interactions energy: -297.813 where: short stacking energy: -133.098 Base-Backbone interact. energy: 0.027 local terms energy: -136.001728 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -40.815 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -413.448921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.448921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.476503 (E_RNA) where: Base-Base interactions energy: -273.115 where: short stacking energy: -117.092 Base-Backbone interact. energy: -0.154 local terms energy: -140.207800 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -32.396 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: 261 Temperature: 1.150000 Total energy: -381.660098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.660098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.720895 (E_RNA) where: Base-Base interactions energy: -268.173 where: short stacking energy: -113.533 Base-Backbone interact. energy: -0.100 local terms energy: -113.447978 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -5.094 tors. eta vs tors. theta energy: -34.538 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: 261 Temperature: 1.200000 Total energy: -295.360016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.360016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.396665 (E_RNA) where: Base-Base interactions energy: -195.584 where: short stacking energy: -94.435 Base-Backbone interact. energy: -0.606 local terms energy: -99.206974 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -18.267 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: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -291.077100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.077100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.278122 (E_RNA) where: Base-Base interactions energy: -197.850 where: short stacking energy: -90.977 Base-Backbone interact. energy: -0.876 local terms energy: -92.552815 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -16.223 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -270.770993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.770993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.015125 (E_RNA) where: Base-Base interactions energy: -172.513 where: short stacking energy: -86.250 Base-Backbone interact. energy: 1.121 local terms energy: -99.623156 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -16.541 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -239.755417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.755417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.934742 (E_RNA) where: Base-Base interactions energy: -141.049 where: short stacking energy: -63.407 Base-Backbone interact. energy: 2.268 local terms energy: -101.153086 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -14.727 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -471.407203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.407203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.407203 (E_RNA) where: Base-Base interactions energy: -314.167 where: short stacking energy: -151.329 Base-Backbone interact. energy: -0.035 local terms energy: -157.205293 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: 0.000 (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: 262 Temperature: 0.950000 Total energy: -434.436420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.436420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.508122 (E_RNA) where: Base-Base interactions energy: -300.036 where: short stacking energy: -123.798 Base-Backbone interact. energy: -0.044 local terms energy: -134.428334 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -35.102 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -427.968798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.968798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.707128 (E_RNA) where: Base-Base interactions energy: -299.408 where: short stacking energy: -140.131 Base-Backbone interact. energy: 0.390 local terms energy: -129.689735 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -442.728559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.728559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.753023 (E_RNA) where: Base-Base interactions energy: -305.882 where: short stacking energy: -146.289 Base-Backbone interact. energy: -0.012 local terms energy: -136.858877 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -421.448863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.448863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.484933 (E_RNA) where: Base-Base interactions energy: -296.248 where: short stacking energy: -125.930 Base-Backbone interact. energy: -0.559 local terms energy: -124.677490 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -38.787 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: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -387.000969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.000969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.000969 (E_RNA) where: Base-Base interactions energy: -256.244 where: short stacking energy: -113.853 Base-Backbone interact. energy: -0.253 local terms energy: -130.504205 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -19.487 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: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -298.794878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.794878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.794878 (E_RNA) where: Base-Base interactions energy: -203.427 where: short stacking energy: -93.405 Base-Backbone interact. energy: -1.570 local terms energy: -93.798249 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -14.242 Dist. restrs. and SS energy: 0.000 (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: 262 Temperature: 1.250000 Total energy: -271.327487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.327487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.622767 (E_RNA) where: Base-Base interactions energy: -180.169 where: short stacking energy: -60.452 Base-Backbone interact. energy: 0.506 local terms energy: -91.959896 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -6.972 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: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -272.976084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.976084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.031352 (E_RNA) where: Base-Base interactions energy: -175.951 where: short stacking energy: -88.304 Base-Backbone interact. energy: 0.553 local terms energy: -97.633948 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -17.793 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: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -231.953071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.953071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.994654 (E_RNA) where: Base-Base interactions energy: -152.865 where: short stacking energy: -63.642 Base-Backbone interact. energy: 1.311 local terms energy: -80.440849 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -8.396 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -455.460569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.460569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.507695 (E_RNA) where: Base-Base interactions energy: -304.424 where: short stacking energy: -139.165 Base-Backbone interact. energy: 0.447 local terms energy: -151.530306 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -41.910 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: 263 Temperature: 0.950000 Total energy: -448.330640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.330640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.330640 (E_RNA) where: Base-Base interactions energy: -309.227 where: short stacking energy: -132.516 Base-Backbone interact. energy: -0.146 local terms energy: -138.957779 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -32.093 Dist. restrs. and SS energy: 0.000 (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: 263 Temperature: 1.000000 Total energy: -429.895458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.895458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.080994 (E_RNA) where: Base-Base interactions energy: -294.156 where: short stacking energy: -127.058 Base-Backbone interact. energy: -0.148 local terms energy: -135.777359 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -409.496453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.496453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.708710 (E_RNA) where: Base-Base interactions energy: -279.048 where: short stacking energy: -121.764 Base-Backbone interact. energy: 0.124 local terms energy: -130.784741 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -417.196522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.196522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.228682 (E_RNA) where: Base-Base interactions energy: -280.637 where: short stacking energy: -133.883 Base-Backbone interact. energy: -0.000 local terms energy: -136.591622 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -41.168 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: 263 Temperature: 1.150000 Total energy: -334.461731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.461731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.516226 (E_RNA) where: Base-Base interactions energy: -202.024 where: short stacking energy: -103.994 Base-Backbone interact. energy: -0.240 local terms energy: -132.252399 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -27.391 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -333.011524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.011524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.087086 (E_RNA) where: Base-Base interactions energy: -222.878 where: short stacking energy: -112.227 Base-Backbone interact. energy: -0.387 local terms energy: -109.822932 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -25.211 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: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -262.915537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.915537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.068096 (E_RNA) where: Base-Base interactions energy: -164.914 where: short stacking energy: -85.598 Base-Backbone interact. energy: -0.924 local terms energy: -97.230126 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -13.915 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: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -252.423071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.423071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.464618 (E_RNA) where: Base-Base interactions energy: -150.192 where: short stacking energy: -77.008 Base-Backbone interact. energy: -0.156 local terms energy: -102.116157 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -10.483 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -244.466693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.466693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.466693 (E_RNA) where: Base-Base interactions energy: -144.823 where: short stacking energy: -74.480 Base-Backbone interact. energy: 0.133 local terms energy: -99.776555 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -9.738 Dist. restrs. and SS energy: 0.000 (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: 264 Temperature: 0.900000 Total energy: -441.487037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.487037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.516319 (E_RNA) where: Base-Base interactions energy: -299.209 where: short stacking energy: -139.209 Base-Backbone interact. energy: -0.185 local terms energy: -142.121544 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -41.232 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: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -459.610209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.610209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.688388 (E_RNA) where: Base-Base interactions energy: -313.024 where: short stacking energy: -147.889 Base-Backbone interact. energy: -0.651 local terms energy: -146.013302 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -41.618 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: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -426.683804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.683804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.703508 (E_RNA) where: Base-Base interactions energy: -290.849 where: short stacking energy: -124.067 Base-Backbone interact. energy: -1.802 local terms energy: -134.052382 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -38.381 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: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -410.095402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.095402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.217500 (E_RNA) where: Base-Base interactions energy: -278.833 where: short stacking energy: -124.638 Base-Backbone interact. energy: 0.357 local terms energy: -131.741596 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -34.168 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: 264 Temperature: 1.100000 Total energy: -407.094073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.094073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.094073 (E_RNA) where: Base-Base interactions energy: -277.532 where: short stacking energy: -111.835 Base-Backbone interact. energy: -1.065 local terms energy: -128.497356 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -342.830289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.830289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.963956 (E_RNA) where: Base-Base interactions energy: -221.521 where: short stacking energy: -98.761 Base-Backbone interact. energy: -0.611 local terms energy: -120.831078 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -28.476 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -332.326422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.326422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.334334 (E_RNA) where: Base-Base interactions energy: -225.680 where: short stacking energy: -101.234 Base-Backbone interact. energy: 0.583 local terms energy: -107.237677 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -18.104 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -279.856299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.856299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.930691 (E_RNA) where: Base-Base interactions energy: -169.352 where: short stacking energy: -91.579 Base-Backbone interact. energy: 0.874 local terms energy: -111.452747 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -27.968 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: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -255.142154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.142154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.203994 (E_RNA) where: Base-Base interactions energy: -148.375 where: short stacking energy: -69.982 Base-Backbone interact. energy: -0.351 local terms energy: -106.478048 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -12.262 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -243.538410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.538410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.687239 (E_RNA) where: Base-Base interactions energy: -147.781 where: short stacking energy: -74.647 Base-Backbone interact. energy: 2.839 local terms energy: -98.745227 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -13.891 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -452.570675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.570675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.579853 (E_RNA) where: Base-Base interactions energy: -307.730 where: short stacking energy: -142.263 Base-Backbone interact. energy: -0.447 local terms energy: -144.402232 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -40.426 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: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -451.134446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.134446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.315477 (E_RNA) where: Base-Base interactions energy: -303.165 where: short stacking energy: -135.486 Base-Backbone interact. energy: -1.204 local terms energy: -146.946120 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -426.045018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.045018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.092130 (E_RNA) where: Base-Base interactions energy: -287.814 where: short stacking energy: -132.016 Base-Backbone interact. energy: -0.093 local terms energy: -138.184753 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -33.953 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: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -408.533287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.533287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.765374 (E_RNA) where: Base-Base interactions energy: -268.425 where: short stacking energy: -126.173 Base-Backbone interact. energy: -0.007 local terms energy: -140.333958 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -38.307 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: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -403.621020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.621020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.751232 (E_RNA) where: Base-Base interactions energy: -270.048 where: short stacking energy: -110.269 Base-Backbone interact. energy: -0.056 local terms energy: -133.647384 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -39.803 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: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -367.491764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.491764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.551163 (E_RNA) where: Base-Base interactions energy: -255.879 where: short stacking energy: -106.619 Base-Backbone interact. energy: -0.696 local terms energy: -110.976756 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -27.632 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: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -315.906370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.906370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.906370 (E_RNA) where: Base-Base interactions energy: -200.835 where: short stacking energy: -102.548 Base-Backbone interact. energy: 0.165 local terms energy: -115.235905 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -25.647 Dist. restrs. and SS energy: 0.000 (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: 265 Temperature: 1.250000 Total energy: -266.150512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.150512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.267041 (E_RNA) where: Base-Base interactions energy: -183.342 where: short stacking energy: -82.800 Base-Backbone interact. energy: -1.142 local terms energy: -81.782837 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -12.008 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: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -261.315289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.315289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.331061 (E_RNA) where: Base-Base interactions energy: -173.155 where: short stacking energy: -68.579 Base-Backbone interact. energy: 1.022 local terms energy: -89.198804 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -10.035 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: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -246.469112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.469112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.512240 (E_RNA) where: Base-Base interactions energy: -151.958 where: short stacking energy: -73.770 Base-Backbone interact. energy: -0.320 local terms energy: -94.234513 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -15.690 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: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -456.199546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.199546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.237027 (E_RNA) where: Base-Base interactions energy: -311.813 where: short stacking energy: -141.129 Base-Backbone interact. energy: -1.224 local terms energy: -143.200100 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -37.958 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: 266 Temperature: 0.950000 Total energy: -457.948431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.948431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.969881 (E_RNA) where: Base-Base interactions energy: -312.930 where: short stacking energy: -149.853 Base-Backbone interact. energy: 1.079 local terms energy: -146.118473 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -45.263 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: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -425.098025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.098025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.148525 (E_RNA) where: Base-Base interactions energy: -283.720 where: short stacking energy: -131.132 Base-Backbone interact. energy: -0.302 local terms energy: -141.126840 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -406.555736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.555736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.562227 (E_RNA) where: Base-Base interactions energy: -277.464 where: short stacking energy: -120.744 Base-Backbone interact. energy: -0.607 local terms energy: -128.491250 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -33.514 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: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -405.659655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.659655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.773904 (E_RNA) where: Base-Base interactions energy: -267.354 where: short stacking energy: -123.110 Base-Backbone interact. energy: -0.283 local terms energy: -138.136902 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -40.315 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: 266 Temperature: 1.150000 Total energy: -368.392794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.392794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.410592 (E_RNA) where: Base-Base interactions energy: -262.803 where: short stacking energy: -118.237 Base-Backbone interact. energy: 0.259 local terms energy: -105.866030 where: bonds (distance) C4'-P energy: -11.930 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -26.809 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -304.102847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.102847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.154326 (E_RNA) where: Base-Base interactions energy: -187.393 where: short stacking energy: -76.729 Base-Backbone interact. energy: -1.666 local terms energy: -115.095886 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -22.654 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -286.264557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.264557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.368506 (E_RNA) where: Base-Base interactions energy: -179.862 where: short stacking energy: -91.129 Base-Backbone interact. energy: -0.290 local terms energy: -106.215926 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -21.380 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: 266 Temperature: 1.300000 Total energy: -269.593389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.593389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.618048 (E_RNA) where: Base-Base interactions energy: -178.146 where: short stacking energy: -88.396 Base-Backbone interact. energy: -0.079 local terms energy: -91.393062 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -11.481 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -248.082088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.082088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.459752 (E_RNA) where: Base-Base interactions energy: -149.381 where: short stacking energy: -56.622 Base-Backbone interact. energy: -0.611 local terms energy: -98.467502 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -5.752 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -455.399475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.399475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.399475 (E_RNA) where: Base-Base interactions energy: -310.664 where: short stacking energy: -138.263 Base-Backbone interact. energy: -0.067 local terms energy: -144.668895 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -444.643946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.643946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.643946 (E_RNA) where: Base-Base interactions energy: -306.624 where: short stacking energy: -139.222 Base-Backbone interact. energy: -0.027 local terms energy: -137.993472 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -43.866 Dist. restrs. and SS energy: 0.000 (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: 267 Temperature: 1.000000 Total energy: -422.389917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.389917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.765408 (E_RNA) where: Base-Base interactions energy: -286.192 where: short stacking energy: -116.737 Base-Backbone interact. energy: -0.696 local terms energy: -136.877661 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -35.044 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -422.482232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.482232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.482232 (E_RNA) where: Base-Base interactions energy: -289.543 where: short stacking energy: -140.419 Base-Backbone interact. energy: -0.293 local terms energy: -132.646795 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -395.492633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.492633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.577987 (E_RNA) where: Base-Base interactions energy: -270.548 where: short stacking energy: -116.303 Base-Backbone interact. energy: -0.067 local terms energy: -124.963344 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -33.046 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: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -397.411846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.411846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.574887 (E_RNA) where: Base-Base interactions energy: -276.487 where: short stacking energy: -127.613 Base-Backbone interact. energy: -0.207 local terms energy: -120.881566 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -34.178 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: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -305.913134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.913134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.977793 (E_RNA) where: Base-Base interactions energy: -205.224 where: short stacking energy: -96.396 Base-Backbone interact. energy: -0.281 local terms energy: -100.472737 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -22.082 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: 267 Temperature: 1.250000 Total energy: -283.438826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.438826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.630186 (E_RNA) where: Base-Base interactions energy: -183.616 where: short stacking energy: -82.588 Base-Backbone interact. energy: -0.678 local terms energy: -99.335479 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -17.400 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: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -250.965789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.965789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.205859 (E_RNA) where: Base-Base interactions energy: -155.900 where: short stacking energy: -72.225 Base-Backbone interact. energy: -0.467 local terms energy: -94.839443 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -2.719 tors. eta vs tors. theta energy: -14.710 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: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -233.285398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.285398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.637868 (E_RNA) where: Base-Base interactions energy: -144.357 where: short stacking energy: -72.571 Base-Backbone interact. energy: 0.130 local terms energy: -89.410627 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -17.438 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -448.612004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.612004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.645756 (E_RNA) where: Base-Base interactions energy: -305.415 where: short stacking energy: -143.261 Base-Backbone interact. energy: -0.005 local terms energy: -143.225958 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -41.461 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -448.682004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.682004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.195043 (E_RNA) where: Base-Base interactions energy: -311.688 where: short stacking energy: -127.383 Base-Backbone interact. energy: -0.983 local terms energy: -136.524392 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -41.136 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: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -440.071649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.071649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.251122 (E_RNA) where: Base-Base interactions energy: -292.858 where: short stacking energy: -132.759 Base-Backbone interact. energy: -0.559 local terms energy: -146.833838 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -42.440 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -423.129001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.129001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.186525 (E_RNA) where: Base-Base interactions energy: -284.831 where: short stacking energy: -142.020 Base-Backbone interact. energy: -0.402 local terms energy: -137.953407 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -40.534 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -401.599828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.599828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.599828 (E_RNA) where: Base-Base interactions energy: -267.372 where: short stacking energy: -127.156 Base-Backbone interact. energy: -0.233 local terms energy: -133.994634 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -394.733606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.733606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.734104 (E_RNA) where: Base-Base interactions energy: -258.410 where: short stacking energy: -115.456 Base-Backbone interact. energy: -0.172 local terms energy: -136.152598 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -30.654 Dist. restrs. and SS energy: 0.000 (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: 268 Temperature: 1.200000 Total energy: -316.591863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.591863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.638608 (E_RNA) where: Base-Base interactions energy: -204.876 where: short stacking energy: -88.479 Base-Backbone interact. energy: -0.415 local terms energy: -111.347648 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -21.650 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: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -277.605205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.605205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.660186 (E_RNA) where: Base-Base interactions energy: -169.587 where: short stacking energy: -72.687 Base-Backbone interact. energy: -0.302 local terms energy: -107.771580 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -12.547 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: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -282.543389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.543389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.571457 (E_RNA) where: Base-Base interactions energy: -174.130 where: short stacking energy: -102.005 Base-Backbone interact. energy: 1.083 local terms energy: -109.524676 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -20.361 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: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -223.190090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.190090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.633015 (E_RNA) where: Base-Base interactions energy: -137.268 where: short stacking energy: -71.908 Base-Backbone interact. energy: 0.362 local terms energy: -86.726953 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -10.663 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: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -453.832537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.832537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.843075 (E_RNA) where: Base-Base interactions energy: -305.766 where: short stacking energy: -136.322 Base-Backbone interact. energy: -0.078 local terms energy: -147.999562 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -44.595 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: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -450.593236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.593236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.648542 (E_RNA) where: Base-Base interactions energy: -295.524 where: short stacking energy: -134.452 Base-Backbone interact. energy: -0.380 local terms energy: -154.744464 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -43.950 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -437.477945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.477945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.542923 (E_RNA) where: Base-Base interactions energy: -311.400 where: short stacking energy: -142.705 Base-Backbone interact. energy: -0.184 local terms energy: -125.958852 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -39.154 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: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -419.427041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.427041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.466212 (E_RNA) where: Base-Base interactions energy: -276.449 where: short stacking energy: -114.803 Base-Backbone interact. energy: -0.310 local terms energy: -142.707030 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -38.143 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: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -388.472318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.472318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.498704 (E_RNA) where: Base-Base interactions energy: -257.166 where: short stacking energy: -126.156 Base-Backbone interact. energy: -0.417 local terms energy: -130.915102 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -33.129 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: 269 Temperature: 1.150000 Total energy: -401.782077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.782077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.836841 (E_RNA) where: Base-Base interactions energy: -285.267 where: short stacking energy: -113.601 Base-Backbone interact. energy: -0.324 local terms energy: -116.245364 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -25.838 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -311.450640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.450640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.619529 (E_RNA) where: Base-Base interactions energy: -203.964 where: short stacking energy: -92.677 Base-Backbone interact. energy: -0.100 local terms energy: -107.555416 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -18.457 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -293.527860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.527860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.553428 (E_RNA) where: Base-Base interactions energy: -187.479 where: short stacking energy: -93.728 Base-Backbone interact. energy: -0.048 local terms energy: -106.026553 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -16.910 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: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -276.469674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.469674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.530716 (E_RNA) where: Base-Base interactions energy: -174.311 where: short stacking energy: -99.778 Base-Backbone interact. energy: -0.169 local terms energy: -102.051543 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -19.323 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: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -257.806585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.806585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.821016 (E_RNA) where: Base-Base interactions energy: -159.449 where: short stacking energy: -70.055 Base-Backbone interact. energy: 0.118 local terms energy: -98.490230 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -13.870 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: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -449.221504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.221504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.257444 (E_RNA) where: Base-Base interactions energy: -303.322 where: short stacking energy: -142.787 Base-Backbone interact. energy: -0.357 local terms energy: -145.578042 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -40.403 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: 270 Temperature: 0.950000 Total energy: -446.926787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.926787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.971852 (E_RNA) where: Base-Base interactions energy: -305.898 where: short stacking energy: -149.375 Base-Backbone interact. energy: -0.487 local terms energy: -140.586796 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -41.366 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -426.426633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.426633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.605496 (E_RNA) where: Base-Base interactions energy: -291.703 where: short stacking energy: -122.080 Base-Backbone interact. energy: -0.131 local terms energy: -134.771634 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -31.854 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -420.039725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.039725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.333506 (E_RNA) where: Base-Base interactions energy: -282.858 where: short stacking energy: -120.829 Base-Backbone interact. energy: -0.009 local terms energy: -138.466842 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -395.666624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.666624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.789443 (E_RNA) where: Base-Base interactions energy: -258.420 where: short stacking energy: -124.074 Base-Backbone interact. energy: -0.627 local terms energy: -136.742255 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -34.395 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: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -387.700723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.700723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.737070 (E_RNA) where: Base-Base interactions energy: -258.596 where: short stacking energy: -117.373 Base-Backbone interact. energy: -0.703 local terms energy: -128.437250 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -29.574 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -317.333514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.333514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.552457 (E_RNA) where: Base-Base interactions energy: -204.130 where: short stacking energy: -101.933 Base-Backbone interact. energy: -0.004 local terms energy: -113.418560 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -27.231 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: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -320.317739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.317739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.317739 (E_RNA) where: Base-Base interactions energy: -210.847 where: short stacking energy: -97.333 Base-Backbone interact. energy: -0.450 local terms energy: -109.020673 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -27.324 Dist. restrs. and SS energy: 0.000 (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: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -259.201275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.201275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.252529 (E_RNA) where: Base-Base interactions energy: -156.023 where: short stacking energy: -84.516 Base-Backbone interact. energy: -0.798 local terms energy: -102.432067 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -14.813 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: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -251.537041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.537041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.698904 (E_RNA) where: Base-Base interactions energy: -158.944 where: short stacking energy: -74.233 Base-Backbone interact. energy: -0.491 local terms energy: -92.263611 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -14.887 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: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -456.309433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.309433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.377696 (E_RNA) where: Base-Base interactions energy: -304.478 where: short stacking energy: -143.243 Base-Backbone interact. energy: -0.613 local terms energy: -151.286911 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -40.566 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: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -456.967878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.967878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.020293 (E_RNA) where: Base-Base interactions energy: -305.714 where: short stacking energy: -147.595 Base-Backbone interact. energy: -0.027 local terms energy: -151.279067 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -429.085609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.085609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.144026 (E_RNA) where: Base-Base interactions energy: -288.060 where: short stacking energy: -126.676 Base-Backbone interact. energy: -1.152 local terms energy: -139.931343 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -38.236 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: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -428.664266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.664266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.680347 (E_RNA) where: Base-Base interactions energy: -287.546 where: short stacking energy: -137.992 Base-Backbone interact. energy: -0.007 local terms energy: -141.127801 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -37.438 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: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -415.733658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.733658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.838870 (E_RNA) where: Base-Base interactions energy: -278.919 where: short stacking energy: -130.597 Base-Backbone interact. energy: -0.412 local terms energy: -136.507892 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -369.143177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.143177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.194077 (E_RNA) where: Base-Base interactions energy: -240.150 where: short stacking energy: -109.699 Base-Backbone interact. energy: -1.530 local terms energy: -127.513251 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -26.867 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -350.888642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.888642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.204695 (E_RNA) where: Base-Base interactions energy: -230.451 where: short stacking energy: -106.829 Base-Backbone interact. energy: 0.894 local terms energy: -121.647549 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -23.388 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: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -313.825225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.825225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.865906 (E_RNA) where: Base-Base interactions energy: -206.868 where: short stacking energy: -92.930 Base-Backbone interact. energy: -0.377 local terms energy: -106.620780 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -15.989 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: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -259.187344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.187344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.628914 (E_RNA) where: Base-Base interactions energy: -168.736 where: short stacking energy: -81.498 Base-Backbone interact. energy: -0.130 local terms energy: -90.762501 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -8.692 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -248.572753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.572753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.698496 (E_RNA) where: Base-Base interactions energy: -155.101 where: short stacking energy: -77.375 Base-Backbone interact. energy: -0.189 local terms energy: -93.408445 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -15.682 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: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -461.068415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.068415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.076659 (E_RNA) where: Base-Base interactions energy: -312.193 where: short stacking energy: -145.372 Base-Backbone interact. energy: -0.118 local terms energy: -148.765752 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -450.863505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.863505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.879909 (E_RNA) where: Base-Base interactions energy: -302.725 where: short stacking energy: -144.590 Base-Backbone interact. energy: -0.961 local terms energy: -147.193758 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -44.095 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -446.245394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.245394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.305796 (E_RNA) where: Base-Base interactions energy: -316.712 where: short stacking energy: -149.478 Base-Backbone interact. energy: -0.697 local terms energy: -128.896827 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -41.592 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: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -422.261763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.261763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.324517 (E_RNA) where: Base-Base interactions energy: -289.590 where: short stacking energy: -124.983 Base-Backbone interact. energy: -0.229 local terms energy: -132.505331 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -36.129 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: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -428.340122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.340122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.389975 (E_RNA) where: Base-Base interactions energy: -295.997 where: short stacking energy: -133.751 Base-Backbone interact. energy: -0.591 local terms energy: -131.802002 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -33.246 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: 272 Temperature: 1.150000 Total energy: -369.286377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.286377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.541150 (E_RNA) where: Base-Base interactions energy: -257.416 where: short stacking energy: -123.307 Base-Backbone interact. energy: -0.947 local terms energy: -111.178346 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -27.170 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -361.429116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.429116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.816590 (E_RNA) where: Base-Base interactions energy: -232.348 where: short stacking energy: -113.643 Base-Backbone interact. energy: -0.383 local terms energy: -130.086424 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -31.096 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -335.566458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.566458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.661570 (E_RNA) where: Base-Base interactions energy: -225.293 where: short stacking energy: -120.992 Base-Backbone interact. energy: -0.146 local terms energy: -110.223228 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -26.593 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: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -271.669785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.669785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.766196 (E_RNA) where: Base-Base interactions energy: -177.856 where: short stacking energy: -86.585 Base-Backbone interact. energy: -0.560 local terms energy: -93.350012 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -7.848 tors. eta vs tors. theta energy: -14.765 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: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -276.245641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.245641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.310103 (E_RNA) where: Base-Base interactions energy: -170.611 where: short stacking energy: -75.267 Base-Backbone interact. energy: -1.378 local terms energy: -104.320238 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -17.331 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: 273 Temperature: 0.900000 Total energy: -458.116876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.116876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.120513 (E_RNA) where: Base-Base interactions energy: -315.380 where: short stacking energy: -146.192 Base-Backbone interact. energy: -0.666 local terms energy: -142.074595 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -45.208 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: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -441.273206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.273206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.390259 (E_RNA) where: Base-Base interactions energy: -296.691 where: short stacking energy: -147.055 Base-Backbone interact. energy: -0.046 local terms energy: -144.652730 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -37.975 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: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -437.789100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.789100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.824622 (E_RNA) where: Base-Base interactions energy: -295.140 where: short stacking energy: -147.875 Base-Backbone interact. energy: -0.159 local terms energy: -142.525718 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -39.906 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: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -425.025836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.025836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.173039 (E_RNA) where: Base-Base interactions energy: -284.848 where: short stacking energy: -140.876 Base-Backbone interact. energy: -0.564 local terms energy: -139.761263 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -40.125 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: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -422.767847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.767847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.930537 (E_RNA) where: Base-Base interactions energy: -293.260 where: short stacking energy: -126.376 Base-Backbone interact. energy: -0.252 local terms energy: -129.419055 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -32.816 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: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -397.262630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.262630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.326360 (E_RNA) where: Base-Base interactions energy: -272.738 where: short stacking energy: -128.452 Base-Backbone interact. energy: -0.074 local terms energy: -124.515042 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -35.315 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -367.105914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.105914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.125923 (E_RNA) where: Base-Base interactions energy: -241.016 where: short stacking energy: -115.427 Base-Backbone interact. energy: -1.526 local terms energy: -124.584318 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -29.713 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -321.419667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.419667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.486111 (E_RNA) where: Base-Base interactions energy: -206.165 where: short stacking energy: -90.392 Base-Backbone interact. energy: -1.901 local terms energy: -113.420327 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -20.308 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: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -241.549327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.549327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.585196 (E_RNA) where: Base-Base interactions energy: -152.648 where: short stacking energy: -63.940 Base-Backbone interact. energy: -0.563 local terms energy: -88.374521 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -11.610 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -226.523283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.523283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.111297 (E_RNA) where: Base-Base interactions energy: -133.686 where: short stacking energy: -67.582 Base-Backbone interact. energy: -0.140 local terms energy: -93.284576 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -7.990 tors. eta vs tors. theta energy: -15.488 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: 274 Temperature: 0.900000 Total energy: -448.493721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.493721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.604468 (E_RNA) where: Base-Base interactions energy: -298.638 where: short stacking energy: -141.343 Base-Backbone interact. energy: -0.162 local terms energy: -149.804587 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -39.404 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -444.619065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.619065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.666436 (E_RNA) where: Base-Base interactions energy: -302.527 where: short stacking energy: -144.575 Base-Backbone interact. energy: -0.019 local terms energy: -142.120370 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -40.533 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: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -437.454056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.454056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.456031 (E_RNA) where: Base-Base interactions energy: -301.061 where: short stacking energy: -140.977 Base-Backbone interact. energy: 0.339 local terms energy: -136.733984 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -43.290 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: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -440.492958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.492958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.499211 (E_RNA) where: Base-Base interactions energy: -294.991 where: short stacking energy: -141.214 Base-Backbone interact. energy: -0.041 local terms energy: -145.467185 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -42.166 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: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -407.260527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.260527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.285053 (E_RNA) where: Base-Base interactions energy: -267.822 where: short stacking energy: -119.612 Base-Backbone interact. energy: -0.006 local terms energy: -139.456429 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -32.215 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: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -417.222527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.222527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.331039 (E_RNA) where: Base-Base interactions energy: -290.343 where: short stacking energy: -130.374 Base-Backbone interact. energy: -0.063 local terms energy: -126.924497 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -364.287188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.287188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.436091 (E_RNA) where: Base-Base interactions energy: -237.903 where: short stacking energy: -111.427 Base-Backbone interact. energy: -0.789 local terms energy: -125.744943 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -28.126 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: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -314.700310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.700310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.775469 (E_RNA) where: Base-Base interactions energy: -209.491 where: short stacking energy: -91.612 Base-Backbone interact. energy: -0.686 local terms energy: -104.597953 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -23.864 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -241.542263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.542263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.565759 (E_RNA) where: Base-Base interactions energy: -140.781 where: short stacking energy: -59.193 Base-Backbone interact. energy: -0.034 local terms energy: -100.750888 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -19.176 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: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -250.590441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.590441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.727993 (E_RNA) where: Base-Base interactions energy: -159.687 where: short stacking energy: -72.252 Base-Backbone interact. energy: -0.387 local terms energy: -90.653618 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -13.695 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -455.760891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.760891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.850358 (E_RNA) where: Base-Base interactions energy: -310.479 where: short stacking energy: -144.469 Base-Backbone interact. energy: -0.857 local terms energy: -144.514399 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -44.227 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: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -440.182795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.182795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.182795 (E_RNA) where: Base-Base interactions energy: -296.091 where: short stacking energy: -126.654 Base-Backbone interact. energy: -0.232 local terms energy: -143.860210 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: 0.000 (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: 275 Temperature: 1.000000 Total energy: -441.996790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.996790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.105898 (E_RNA) where: Base-Base interactions energy: -298.257 where: short stacking energy: -143.590 Base-Backbone interact. energy: -0.020 local terms energy: -143.828901 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -42.187 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: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -409.168253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.168253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.191647 (E_RNA) where: Base-Base interactions energy: -263.199 where: short stacking energy: -124.661 Base-Backbone interact. energy: -0.288 local terms energy: -145.704726 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -422.377430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.377430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.447970 (E_RNA) where: Base-Base interactions energy: -293.258 where: short stacking energy: -132.382 Base-Backbone interact. energy: -0.620 local terms energy: -128.570525 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -35.759 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: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -412.608256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.608256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.741789 (E_RNA) where: Base-Base interactions energy: -282.893 where: short stacking energy: -131.606 Base-Backbone interact. energy: -1.217 local terms energy: -128.631243 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -340.957556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.957556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.417025 (E_RNA) where: Base-Base interactions energy: -233.051 where: short stacking energy: -111.585 Base-Backbone interact. energy: -0.585 local terms energy: -107.781117 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -30.603 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: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -333.961054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.961054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.013445 (E_RNA) where: Base-Base interactions energy: -215.839 where: short stacking energy: -102.383 Base-Backbone interact. energy: -0.988 local terms energy: -117.186511 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -28.012 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -262.932307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.932307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.198160 (E_RNA) where: Base-Base interactions energy: -164.769 where: short stacking energy: -80.687 Base-Backbone interact. energy: -0.274 local terms energy: -98.155470 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -14.597 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: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -228.667528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.667528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.915756 (E_RNA) where: Base-Base interactions energy: -139.209 where: short stacking energy: -71.988 Base-Backbone interact. energy: -0.081 local terms energy: -89.626146 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -14.054 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -453.688916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.688916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.766755 (E_RNA) where: Base-Base interactions energy: -300.231 where: short stacking energy: -145.508 Base-Backbone interact. energy: 0.281 local terms energy: -153.816637 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -445.382396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.382396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.382396 (E_RNA) where: Base-Base interactions energy: -303.610 where: short stacking energy: -121.430 Base-Backbone interact. energy: -0.808 local terms energy: -140.963989 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -31.954 Dist. restrs. and SS energy: 0.000 (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: 276 Temperature: 1.000000 Total energy: -439.222441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.222441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.389787 (E_RNA) where: Base-Base interactions energy: -300.371 where: short stacking energy: -135.561 Base-Backbone interact. energy: 0.996 local terms energy: -140.014983 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -41.560 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -413.460149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.460149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.717470 (E_RNA) where: Base-Base interactions energy: -270.355 where: short stacking energy: -130.807 Base-Backbone interact. energy: -0.168 local terms energy: -143.194723 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -36.350 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: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -429.447520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.447520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.447520 (E_RNA) where: Base-Base interactions energy: -298.110 where: short stacking energy: -139.139 Base-Backbone interact. energy: -1.367 local terms energy: -129.970833 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -36.762 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -399.148621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.148621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.355857 (E_RNA) where: Base-Base interactions energy: -287.470 where: short stacking energy: -123.025 Base-Backbone interact. energy: -1.391 local terms energy: -110.494635 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -334.863084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.863084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.016822 (E_RNA) where: Base-Base interactions energy: -221.783 where: short stacking energy: -107.764 Base-Backbone interact. energy: -0.040 local terms energy: -113.193700 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -27.543 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: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -335.835911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.835911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.956685 (E_RNA) where: Base-Base interactions energy: -224.793 where: short stacking energy: -98.297 Base-Backbone interact. energy: -0.313 local terms energy: -110.850705 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -29.071 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -256.632672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.632672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.823440 (E_RNA) where: Base-Base interactions energy: -158.062 where: short stacking energy: -82.930 Base-Backbone interact. energy: 0.502 local terms energy: -99.264343 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -17.198 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -262.601836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.601836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.000904 (E_RNA) where: Base-Base interactions energy: -158.368 where: short stacking energy: -77.964 Base-Backbone interact. energy: 3.969 local terms energy: -108.601541 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -13.090 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -455.483111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.483111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.516174 (E_RNA) where: Base-Base interactions energy: -317.657 where: short stacking energy: -134.893 Base-Backbone interact. energy: -0.302 local terms energy: -137.557178 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -38.592 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: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -444.016152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.016152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.088693 (E_RNA) where: Base-Base interactions energy: -299.874 where: short stacking energy: -140.377 Base-Backbone interact. energy: -1.195 local terms energy: -143.019847 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -42.668 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -445.742305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.742305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.744361 (E_RNA) where: Base-Base interactions energy: -310.592 where: short stacking energy: -141.123 Base-Backbone interact. energy: -0.063 local terms energy: -135.089990 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -43.443 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: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -428.438370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.438370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.438370 (E_RNA) where: Base-Base interactions energy: -293.581 where: short stacking energy: -131.880 Base-Backbone interact. energy: -0.121 local terms energy: -134.737154 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -37.583 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: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -394.226273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.226273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.243859 (E_RNA) where: Base-Base interactions energy: -275.416 where: short stacking energy: -118.572 Base-Backbone interact. energy: -1.744 local terms energy: -117.084584 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -29.567 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: 277 Temperature: 1.150000 Total energy: -390.909516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.909516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.376302 (E_RNA) where: Base-Base interactions energy: -255.592 where: short stacking energy: -116.237 Base-Backbone interact. energy: -0.164 local terms energy: -135.620545 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -33.699 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: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -354.872404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.872404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.876883 (E_RNA) where: Base-Base interactions energy: -246.524 where: short stacking energy: -124.389 Base-Backbone interact. energy: -0.466 local terms energy: -107.886179 where: bonds (distance) C4'-P energy: -5.197 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -28.940 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -327.213761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.213761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.230034 (E_RNA) where: Base-Base interactions energy: -213.431 where: short stacking energy: -108.526 Base-Backbone interact. energy: -0.083 local terms energy: -113.715367 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -30.486 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -234.596622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.596622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.748312 (E_RNA) where: Base-Base interactions energy: -153.475 where: short stacking energy: -86.473 Base-Backbone interact. energy: -0.100 local terms energy: -81.172784 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -15.404 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: 277 Temperature: 1.350000 Total energy: -248.007502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.007502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.317411 (E_RNA) where: Base-Base interactions energy: -145.415 where: short stacking energy: -81.632 Base-Backbone interact. energy: -0.210 local terms energy: -102.692272 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -15.664 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -457.266527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.266527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.329856 (E_RNA) where: Base-Base interactions energy: -315.211 where: short stacking energy: -140.572 Base-Backbone interact. energy: -0.699 local terms energy: -141.419370 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -39.602 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: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -433.350347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.350347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.437376 (E_RNA) where: Base-Base interactions energy: -292.731 where: short stacking energy: -136.855 Base-Backbone interact. energy: -0.759 local terms energy: -139.947525 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -39.348 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: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -432.795992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.795992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.843851 (E_RNA) where: Base-Base interactions energy: -304.647 where: short stacking energy: -132.546 Base-Backbone interact. energy: -0.678 local terms energy: -127.518105 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -424.901429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.901429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.358288 (E_RNA) where: Base-Base interactions energy: -280.529 where: short stacking energy: -138.858 Base-Backbone interact. energy: -0.094 local terms energy: -144.735268 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -42.004 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: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -404.537028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.537028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.628645 (E_RNA) where: Base-Base interactions energy: -276.624 where: short stacking energy: -128.414 Base-Backbone interact. energy: -0.017 local terms energy: -127.987553 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -35.576 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -392.007021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.007021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.027358 (E_RNA) where: Base-Base interactions energy: -256.867 where: short stacking energy: -115.886 Base-Backbone interact. energy: 0.838 local terms energy: -135.998942 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -32.784 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: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -330.668647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.668647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.668647 (E_RNA) where: Base-Base interactions energy: -231.779 where: short stacking energy: -96.739 Base-Backbone interact. energy: 0.265 local terms energy: -99.154192 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -24.575 Dist. restrs. and SS energy: 0.000 (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: 278 Temperature: 1.250000 Total energy: -326.988636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.988636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.057394 (E_RNA) where: Base-Base interactions energy: -212.862 where: short stacking energy: -104.130 Base-Backbone interact. energy: -0.515 local terms energy: -113.680304 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -24.514 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -252.825401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.825401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.126722 (E_RNA) where: Base-Base interactions energy: -155.180 where: short stacking energy: -73.531 Base-Backbone interact. energy: 0.054 local terms energy: -98.001115 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -15.391 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -232.572374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.572374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.870164 (E_RNA) where: Base-Base interactions energy: -145.094 where: short stacking energy: -76.735 Base-Backbone interact. energy: 0.951 local terms energy: -88.726872 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -11.683 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: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -467.559171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.559171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.691373 (E_RNA) where: Base-Base interactions energy: -319.877 where: short stacking energy: -147.742 Base-Backbone interact. energy: -0.116 local terms energy: -147.698521 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -43.944 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: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -446.058521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.058521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.097112 (E_RNA) where: Base-Base interactions energy: -301.501 where: short stacking energy: -135.896 Base-Backbone interact. energy: -0.503 local terms energy: -144.093206 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -441.816395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.816395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.957012 (E_RNA) where: Base-Base interactions energy: -303.834 where: short stacking energy: -139.297 Base-Backbone interact. energy: -0.170 local terms energy: -137.953387 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -40.943 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: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -425.713843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.713843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.769096 (E_RNA) where: Base-Base interactions energy: -281.795 where: short stacking energy: -121.186 Base-Backbone interact. energy: -0.482 local terms energy: -143.491247 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -35.911 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: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -401.598584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.598584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.857236 (E_RNA) where: Base-Base interactions energy: -271.424 where: short stacking energy: -123.554 Base-Backbone interact. energy: -0.129 local terms energy: -132.305207 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 2.259 (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: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -380.332159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.332159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.372980 (E_RNA) where: Base-Base interactions energy: -269.032 where: short stacking energy: -117.535 Base-Backbone interact. energy: -1.159 local terms energy: -110.181980 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -23.052 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: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -288.833430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.833430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.897990 (E_RNA) where: Base-Base interactions energy: -187.759 where: short stacking energy: -97.785 Base-Backbone interact. energy: -0.308 local terms energy: -100.831312 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -23.275 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: 279 Temperature: 1.250000 Total energy: -333.077921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.077921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.532554 (E_RNA) where: Base-Base interactions energy: -208.182 where: short stacking energy: -95.121 Base-Backbone interact. energy: -0.572 local terms energy: -124.777925 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -23.761 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -259.041595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.041595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.123158 (E_RNA) where: Base-Base interactions energy: -156.691 where: short stacking energy: -69.368 Base-Backbone interact. energy: -0.755 local terms energy: -101.676594 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -12.554 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: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -245.483648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.483648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.533562 (E_RNA) where: Base-Base interactions energy: -162.929 where: short stacking energy: -85.285 Base-Backbone interact. energy: 1.205 local terms energy: -83.809697 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -10.864 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -13.663 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: 280 Temperature: 0.900000 Total energy: -443.892972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.892972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.907436 (E_RNA) where: Base-Base interactions energy: -310.778 where: short stacking energy: -141.963 Base-Backbone interact. energy: -0.548 local terms energy: -132.581802 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -39.285 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: 280 Temperature: 0.950000 Total energy: -458.675896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.675896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.814028 (E_RNA) where: Base-Base interactions energy: -308.264 where: short stacking energy: -131.665 Base-Backbone interact. energy: -0.238 local terms energy: -150.312330 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -41.302 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: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -435.074013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.074013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.142622 (E_RNA) where: Base-Base interactions energy: -301.665 where: short stacking energy: -128.372 Base-Backbone interact. energy: -1.220 local terms energy: -132.257371 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -35.301 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: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -420.527899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.527899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.544515 (E_RNA) where: Base-Base interactions energy: -287.251 where: short stacking energy: -123.234 Base-Backbone interact. energy: -0.358 local terms energy: -132.935585 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -37.687 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: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -397.681052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.681052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.758264 (E_RNA) where: Base-Base interactions energy: -279.419 where: short stacking energy: -124.675 Base-Backbone interact. energy: -0.207 local terms energy: -118.131560 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -28.973 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -409.984552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.984552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.099481 (E_RNA) where: Base-Base interactions energy: -278.337 where: short stacking energy: -127.450 Base-Backbone interact. energy: -0.298 local terms energy: -131.464140 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -300.140377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.140377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.235008 (E_RNA) where: Base-Base interactions energy: -184.690 where: short stacking energy: -86.805 Base-Backbone interact. energy: -0.715 local terms energy: -114.830698 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -20.595 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: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -271.126248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.126248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.176493 (E_RNA) where: Base-Base interactions energy: -178.839 where: short stacking energy: -84.080 Base-Backbone interact. energy: -0.846 local terms energy: -91.490780 where: bonds (distance) C4'-P energy: -12.605 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -19.264 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -238.399904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.399904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.013129 (E_RNA) where: Base-Base interactions energy: -151.270 where: short stacking energy: -68.646 Base-Backbone interact. energy: 1.497 local terms energy: -89.240159 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -10.557 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -218.555890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.555890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.597465 (E_RNA) where: Base-Base interactions energy: -144.897 where: short stacking energy: -59.947 Base-Backbone interact. energy: 5.000 local terms energy: -78.701210 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -4.871 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: 281 Temperature: 0.900000 Total energy: -452.017880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.017880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.029067 (E_RNA) where: Base-Base interactions energy: -300.866 where: short stacking energy: -139.870 Base-Backbone interact. energy: -0.155 local terms energy: -151.008740 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -461.375622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.375622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.375622 (E_RNA) where: Base-Base interactions energy: -310.308 where: short stacking energy: -141.362 Base-Backbone interact. energy: -0.407 local terms energy: -150.660818 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -44.625 Dist. restrs. and SS energy: 0.000 (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: 281 Temperature: 1.000000 Total energy: -433.671888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.671888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.723383 (E_RNA) where: Base-Base interactions energy: -292.636 where: short stacking energy: -136.099 Base-Backbone interact. energy: -0.243 local terms energy: -140.844437 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -44.116 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -424.640408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.640408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.752199 (E_RNA) where: Base-Base interactions energy: -293.098 where: short stacking energy: -134.596 Base-Backbone interact. energy: -0.167 local terms energy: -131.486819 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -42.236 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: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -396.885061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.885061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.895353 (E_RNA) where: Base-Base interactions energy: -263.267 where: short stacking energy: -119.358 Base-Backbone interact. energy: -0.626 local terms energy: -133.002306 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -33.274 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: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -380.667750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.667750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.744044 (E_RNA) where: Base-Base interactions energy: -266.439 where: short stacking energy: -118.323 Base-Backbone interact. energy: -1.292 local terms energy: -113.013590 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -32.025 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -378.451631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.451631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.763506 (E_RNA) where: Base-Base interactions energy: -253.916 where: short stacking energy: -118.650 Base-Backbone interact. energy: -0.063 local terms energy: -124.784539 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -302.513640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.513640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.632603 (E_RNA) where: Base-Base interactions energy: -204.466 where: short stacking energy: -94.116 Base-Backbone interact. energy: -0.331 local terms energy: -97.835836 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -20.971 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -239.278985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.278985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.568319 (E_RNA) where: Base-Base interactions energy: -140.921 where: short stacking energy: -79.529 Base-Backbone interact. energy: 0.902 local terms energy: -99.549282 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -7.890 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: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -255.005527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.005527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.038679 (E_RNA) where: Base-Base interactions energy: -154.461 where: short stacking energy: -81.600 Base-Backbone interact. energy: -1.381 local terms energy: -99.196695 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -18.646 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: 282 Temperature: 0.900000 Total energy: -457.731121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.731121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.820797 (E_RNA) where: Base-Base interactions energy: -313.193 where: short stacking energy: -135.539 Base-Backbone interact. energy: -0.005 local terms energy: -144.623198 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -46.500 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: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -439.841000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.841000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.934707 (E_RNA) where: Base-Base interactions energy: -291.271 where: short stacking energy: -129.487 Base-Backbone interact. energy: -0.118 local terms energy: -148.546036 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -443.641508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.641508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.767580 (E_RNA) where: Base-Base interactions energy: -308.544 where: short stacking energy: -133.785 Base-Backbone interact. energy: -0.002 local terms energy: -135.221407 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -40.030 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: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -423.724773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.724773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.853508 (E_RNA) where: Base-Base interactions energy: -288.033 where: short stacking energy: -138.647 Base-Backbone interact. energy: -0.253 local terms energy: -135.567612 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -44.963 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: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -401.803808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.803808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.972689 (E_RNA) where: Base-Base interactions energy: -267.837 where: short stacking energy: -119.124 Base-Backbone interact. energy: -0.528 local terms energy: -133.607734 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -36.823 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: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -350.995820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.995820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.995820 (E_RNA) where: Base-Base interactions energy: -248.645 where: short stacking energy: -112.846 Base-Backbone interact. energy: -1.011 local terms energy: -101.340192 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -24.488 Dist. restrs. and SS energy: 0.000 (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: 282 Temperature: 1.200000 Total energy: -333.504542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.504542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.554348 (E_RNA) where: Base-Base interactions energy: -231.482 where: short stacking energy: -112.456 Base-Backbone interact. energy: -0.367 local terms energy: -101.705247 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -13.361 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -30.805 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: 282 Temperature: 1.250000 Total energy: -302.200784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.200784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.417712 (E_RNA) where: Base-Base interactions energy: -185.024 where: short stacking energy: -88.167 Base-Backbone interact. energy: -0.038 local terms energy: -117.356600 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -23.410 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: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -270.418981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.418981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.568487 (E_RNA) where: Base-Base interactions energy: -170.374 where: short stacking energy: -95.877 Base-Backbone interact. energy: -0.098 local terms energy: -100.096082 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -13.773 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: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -227.366506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.366506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.390549 (E_RNA) where: Base-Base interactions energy: -135.216 where: short stacking energy: -68.119 Base-Backbone interact. energy: -0.437 local terms energy: -91.738301 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -7.074 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: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -455.681103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.681103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.681103 (E_RNA) where: Base-Base interactions energy: -312.368 where: short stacking energy: -145.811 Base-Backbone interact. energy: -0.142 local terms energy: -143.170713 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -454.293192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.293192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.383278 (E_RNA) where: Base-Base interactions energy: -310.419 where: short stacking energy: -137.939 Base-Backbone interact. energy: -0.069 local terms energy: -143.895010 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -439.459827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.459827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.522318 (E_RNA) where: Base-Base interactions energy: -291.136 where: short stacking energy: -143.060 Base-Backbone interact. energy: -1.129 local terms energy: -147.257192 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -41.672 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: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -389.679402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.679402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.812220 (E_RNA) where: Base-Base interactions energy: -261.212 where: short stacking energy: -116.860 Base-Backbone interact. energy: -0.347 local terms energy: -128.253671 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -24.016 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -419.581581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.581581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.644729 (E_RNA) where: Base-Base interactions energy: -281.910 where: short stacking energy: -114.238 Base-Backbone interact. energy: -1.635 local terms energy: -136.099884 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -362.943635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.943635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.019660 (E_RNA) where: Base-Base interactions energy: -241.380 where: short stacking energy: -98.629 Base-Backbone interact. energy: -0.727 local terms energy: -120.912504 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -25.311 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -344.752342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.752342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.862047 (E_RNA) where: Base-Base interactions energy: -225.284 where: short stacking energy: -99.452 Base-Backbone interact. energy: -1.177 local terms energy: -118.401390 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -28.076 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: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -313.034277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.034277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.139004 (E_RNA) where: Base-Base interactions energy: -213.634 where: short stacking energy: -90.040 Base-Backbone interact. energy: 1.354 local terms energy: -100.859259 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -18.483 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -260.117847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.117847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.226185 (E_RNA) where: Base-Base interactions energy: -158.863 where: short stacking energy: -82.559 Base-Backbone interact. energy: -0.233 local terms energy: -101.130685 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -14.703 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: 283 Temperature: 1.350000 Total energy: -261.100772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.100772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.122438 (E_RNA) where: Base-Base interactions energy: -158.625 where: short stacking energy: -81.860 Base-Backbone interact. energy: -0.261 local terms energy: -102.235644 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -19.161 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -464.531204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.531204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.547739 (E_RNA) where: Base-Base interactions energy: -326.749 where: short stacking energy: -142.956 Base-Backbone interact. energy: -0.179 local terms energy: -137.619519 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -37.751 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: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -453.060738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.060738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.114691 (E_RNA) where: Base-Base interactions energy: -317.329 where: short stacking energy: -156.807 Base-Backbone interact. energy: -0.161 local terms energy: -135.624860 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -445.653930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.653930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.706363 (E_RNA) where: Base-Base interactions energy: -297.151 where: short stacking energy: -132.824 Base-Backbone interact. energy: -1.715 local terms energy: -146.840712 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -37.524 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: 284 Temperature: 1.050000 Total energy: -390.553150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.553150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.586174 (E_RNA) where: Base-Base interactions energy: -270.835 where: short stacking energy: -118.776 Base-Backbone interact. energy: -1.206 local terms energy: -118.545122 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -29.698 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -373.544291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.544291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.633474 (E_RNA) where: Base-Base interactions energy: -249.219 where: short stacking energy: -121.628 Base-Backbone interact. energy: 0.622 local terms energy: -125.036023 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -31.603 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: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -386.194433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.194433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.226751 (E_RNA) where: Base-Base interactions energy: -252.871 where: short stacking energy: -119.824 Base-Backbone interact. energy: -0.797 local terms energy: -132.558233 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -34.264 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: 284 Temperature: 1.200000 Total energy: -361.884782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.884782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.993595 (E_RNA) where: Base-Base interactions energy: -246.401 where: short stacking energy: -126.342 Base-Backbone interact. energy: 0.136 local terms energy: -115.728948 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -32.652 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -306.396259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.396259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.396259 (E_RNA) where: Base-Base interactions energy: -186.709 where: short stacking energy: -104.568 Base-Backbone interact. energy: -0.361 local terms energy: -119.326866 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -24.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -286.066327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.066327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.119940 (E_RNA) where: Base-Base interactions energy: -181.696 where: short stacking energy: -93.902 Base-Backbone interact. energy: -0.276 local terms energy: -104.147378 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -19.536 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: 284 Temperature: 1.350000 Total energy: -256.401063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.401063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.405546 (E_RNA) where: Base-Base interactions energy: -160.334 where: short stacking energy: -77.382 Base-Backbone interact. energy: -0.404 local terms energy: -95.668056 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -18.856 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: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -455.314605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.314605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.314605 (E_RNA) where: Base-Base interactions energy: -312.292 where: short stacking energy: -136.142 Base-Backbone interact. energy: -0.133 local terms energy: -142.889425 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 0.000 (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: 285 Temperature: 0.950000 Total energy: -450.217696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.217696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.444893 (E_RNA) where: Base-Base interactions energy: -306.923 where: short stacking energy: -146.851 Base-Backbone interact. energy: -0.001 local terms energy: -143.521322 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -43.413 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: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -430.517824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.517824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.519590 (E_RNA) where: Base-Base interactions energy: -291.734 where: short stacking energy: -132.266 Base-Backbone interact. energy: -0.315 local terms energy: -138.470193 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -40.700 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: 285 Temperature: 1.050000 Total energy: -395.200564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.200564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.200564 (E_RNA) where: Base-Base interactions energy: -258.206 where: short stacking energy: -118.250 Base-Backbone interact. energy: -0.057 local terms energy: -136.937443 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: 0.000 (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: 285 Temperature: 1.100000 Total energy: -376.034860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.034860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.143880 (E_RNA) where: Base-Base interactions energy: -260.161 where: short stacking energy: -106.637 Base-Backbone interact. energy: 0.943 local terms energy: -116.925778 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -24.961 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -353.924821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.924821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.185356 (E_RNA) where: Base-Base interactions energy: -242.420 where: short stacking energy: -112.969 Base-Backbone interact. energy: -0.269 local terms energy: -111.496693 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -28.028 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -354.842413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.842413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.842413 (E_RNA) where: Base-Base interactions energy: -237.045 where: short stacking energy: -104.685 Base-Backbone interact. energy: -0.327 local terms energy: -117.470513 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -28.821 Dist. restrs. and SS energy: 0.000 (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: 285 Temperature: 1.250000 Total energy: -269.611896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.611896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.805478 (E_RNA) where: Base-Base interactions energy: -170.634 where: short stacking energy: -86.472 Base-Backbone interact. energy: -0.561 local terms energy: -98.609921 where: bonds (distance) C4'-P energy: -11.723 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -21.978 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -258.869813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.869813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.038647 (E_RNA) where: Base-Base interactions energy: -153.372 where: short stacking energy: -83.453 Base-Backbone interact. energy: 0.243 local terms energy: -105.909445 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -17.698 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: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -285.010032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.010032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.226084 (E_RNA) where: Base-Base interactions energy: -177.608 where: short stacking energy: -78.340 Base-Backbone interact. energy: -0.138 local terms energy: -107.480277 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -14.021 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: 286 Temperature: 0.900000 Total energy: -453.099512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.099512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.099512 (E_RNA) where: Base-Base interactions energy: -308.162 where: short stacking energy: -128.633 Base-Backbone interact. energy: -0.623 local terms energy: -144.314487 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 0.000 (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: 286 Temperature: 0.950000 Total energy: -455.046664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.046664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.134276 (E_RNA) where: Base-Base interactions energy: -310.489 where: short stacking energy: -153.977 Base-Backbone interact. energy: 0.324 local terms energy: -144.969560 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -44.804 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: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -429.349557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.349557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.379352 (E_RNA) where: Base-Base interactions energy: -285.177 where: short stacking energy: -128.140 Base-Backbone interact. energy: -0.241 local terms energy: -143.961553 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -410.382167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.382167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.667783 (E_RNA) where: Base-Base interactions energy: -280.529 where: short stacking energy: -129.924 Base-Backbone interact. energy: -0.010 local terms energy: -130.128838 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -37.406 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: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -384.322715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.322715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.348040 (E_RNA) where: Base-Base interactions energy: -258.653 where: short stacking energy: -118.542 Base-Backbone interact. energy: -0.455 local terms energy: -125.240063 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -28.583 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: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -330.549172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.549172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.617864 (E_RNA) where: Base-Base interactions energy: -208.265 where: short stacking energy: -105.290 Base-Backbone interact. energy: -0.069 local terms energy: -122.283834 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -26.311 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -372.567116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.567116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.609143 (E_RNA) where: Base-Base interactions energy: -243.253 where: short stacking energy: -105.353 Base-Backbone interact. energy: -0.543 local terms energy: -128.812763 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -31.725 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -246.235624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.235624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.658447 (E_RNA) where: Base-Base interactions energy: -152.852 where: short stacking energy: -78.623 Base-Backbone interact. energy: -0.818 local terms energy: -92.988635 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -9.599 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -280.096665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.096665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.270086 (E_RNA) where: Base-Base interactions energy: -191.066 where: short stacking energy: -79.653 Base-Backbone interact. energy: -0.052 local terms energy: -89.151712 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -12.331 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -240.251984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.251984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.325995 (E_RNA) where: Base-Base interactions energy: -143.799 where: short stacking energy: -73.163 Base-Backbone interact. energy: 0.204 local terms energy: -96.731570 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -4.661 tors. eta vs tors. theta energy: -14.648 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: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -462.145434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.145434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.677804 (E_RNA) where: Base-Base interactions energy: -316.026 where: short stacking energy: -138.527 Base-Backbone interact. energy: -0.236 local terms energy: -148.416036 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -41.264 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -459.699959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.699959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.006918 (E_RNA) where: Base-Base interactions energy: -303.782 where: short stacking energy: -148.534 Base-Backbone interact. energy: -0.001 local terms energy: -156.224598 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -442.407490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.407490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.581276 (E_RNA) where: Base-Base interactions energy: -300.813 where: short stacking energy: -139.129 Base-Backbone interact. energy: -0.274 local terms energy: -141.494134 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -43.643 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -386.702987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.702987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.717136 (E_RNA) where: Base-Base interactions energy: -250.660 where: short stacking energy: -122.177 Base-Backbone interact. energy: -0.582 local terms energy: -135.475261 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -35.376 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: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -398.186780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.186780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.356401 (E_RNA) where: Base-Base interactions energy: -261.988 where: short stacking energy: -129.929 Base-Backbone interact. energy: -0.521 local terms energy: -135.847795 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -32.210 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: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -360.313312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.313312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.407961 (E_RNA) where: Base-Base interactions energy: -238.081 where: short stacking energy: -100.459 Base-Backbone interact. energy: -0.191 local terms energy: -122.136032 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -24.372 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: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -293.704002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.704002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.765666 (E_RNA) where: Base-Base interactions energy: -186.642 where: short stacking energy: -86.450 Base-Backbone interact. energy: -0.889 local terms energy: -106.234630 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -19.953 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: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -299.094685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.094685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.146398 (E_RNA) where: Base-Base interactions energy: -200.041 where: short stacking energy: -99.195 Base-Backbone interact. energy: -0.524 local terms energy: -98.581872 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -20.972 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -246.598022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.598022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.629039 (E_RNA) where: Base-Base interactions energy: -148.311 where: short stacking energy: -78.617 Base-Backbone interact. energy: -0.070 local terms energy: -98.248892 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -15.630 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: 287 Temperature: 1.350000 Total energy: -266.059327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.059327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.400355 (E_RNA) where: Base-Base interactions energy: -172.854 where: short stacking energy: -82.524 Base-Backbone interact. energy: -1.018 local terms energy: -92.528488 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -12.116 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -460.281240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.281240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.480835 (E_RNA) where: Base-Base interactions energy: -311.111 where: short stacking energy: -139.179 Base-Backbone interact. energy: -0.048 local terms energy: -149.321629 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -42.348 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -459.657937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.657937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.700287 (E_RNA) where: Base-Base interactions energy: -309.851 where: short stacking energy: -150.707 Base-Backbone interact. energy: -0.013 local terms energy: -149.836265 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -44.340 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -445.314627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.314627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.443082 (E_RNA) where: Base-Base interactions energy: -306.916 where: short stacking energy: -133.883 Base-Backbone interact. energy: -0.307 local terms energy: -138.219867 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -37.036 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: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -412.630256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.630256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.759882 (E_RNA) where: Base-Base interactions energy: -269.507 where: short stacking energy: -139.761 Base-Backbone interact. energy: -0.006 local terms energy: -143.246208 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -387.893268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.893268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.997123 (E_RNA) where: Base-Base interactions energy: -258.449 where: short stacking energy: -118.492 Base-Backbone interact. energy: -0.259 local terms energy: -129.288996 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -30.858 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -330.421133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.421133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.527998 (E_RNA) where: Base-Base interactions energy: -210.636 where: short stacking energy: -103.966 Base-Backbone interact. energy: 0.600 local terms energy: -120.491834 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -26.410 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -297.125743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.125743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.301502 (E_RNA) where: Base-Base interactions energy: -182.628 where: short stacking energy: -89.252 Base-Backbone interact. energy: 0.637 local terms energy: -115.310620 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -26.756 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: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -287.149192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.149192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.619887 (E_RNA) where: Base-Base interactions energy: -180.437 where: short stacking energy: -91.684 Base-Backbone interact. energy: -0.275 local terms energy: -106.907210 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -23.782 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -252.644852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.644852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.779219 (E_RNA) where: Base-Base interactions energy: -160.478 where: short stacking energy: -87.256 Base-Backbone interact. energy: -0.690 local terms energy: -91.610616 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -8.710 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -16.807 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -252.544993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.544993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.673137 (E_RNA) where: Base-Base interactions energy: -160.487 where: short stacking energy: -85.830 Base-Backbone interact. energy: -0.377 local terms energy: -91.808945 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -12.465 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -458.781775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.781775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.784490 (E_RNA) where: Base-Base interactions energy: -313.586 where: short stacking energy: -141.829 Base-Backbone interact. energy: -0.360 local terms energy: -144.838571 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -46.886 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: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -449.863236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.863236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.042319 (E_RNA) where: Base-Base interactions energy: -303.940 where: short stacking energy: -134.967 Base-Backbone interact. energy: -0.708 local terms energy: -145.393810 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -40.461 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: 289 Temperature: 1.000000 Total energy: -448.444938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.444938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.634654 (E_RNA) where: Base-Base interactions energy: -312.552 where: short stacking energy: -143.412 Base-Backbone interact. energy: -0.725 local terms energy: -135.357906 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -40.693 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: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -405.007207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.007207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.013542 (E_RNA) where: Base-Base interactions energy: -271.011 where: short stacking energy: -129.992 Base-Backbone interact. energy: -0.021 local terms energy: -133.981073 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -37.153 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: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -372.148273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.148273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.212492 (E_RNA) where: Base-Base interactions energy: -246.845 where: short stacking energy: -114.119 Base-Backbone interact. energy: 0.667 local terms energy: -126.034029 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -26.834 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: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -317.260926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.260926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.308706 (E_RNA) where: Base-Base interactions energy: -204.128 where: short stacking energy: -94.292 Base-Backbone interact. energy: 0.751 local terms energy: -113.932405 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -17.736 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: 289 Temperature: 1.200000 Total energy: -352.207881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.207881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.207881 (E_RNA) where: Base-Base interactions energy: -234.982 where: short stacking energy: -99.571 Base-Backbone interact. energy: -0.330 local terms energy: -116.895700 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -24.342 Dist. restrs. and SS energy: 0.000 (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: 289 Temperature: 1.250000 Total energy: -247.552947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.552947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.717326 (E_RNA) where: Base-Base interactions energy: -152.664 where: short stacking energy: -82.822 Base-Backbone interact. energy: -0.082 local terms energy: -94.971392 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -14.207 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -293.625785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.625785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.675025 (E_RNA) where: Base-Base interactions energy: -197.754 where: short stacking energy: -88.299 Base-Backbone interact. energy: 0.422 local terms energy: -96.342780 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -18.549 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: 289 Temperature: 1.350000 Total energy: -244.072958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.072958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.112280 (E_RNA) where: Base-Base interactions energy: -141.633 where: short stacking energy: -60.077 Base-Backbone interact. energy: -0.069 local terms energy: -102.410221 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -6.482 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: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -469.057446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.057446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.861270 (E_RNA) where: Base-Base interactions energy: -315.038 where: short stacking energy: -146.179 Base-Backbone interact. energy: -0.542 local terms energy: -154.280761 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -451.130449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.130449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.177221 (E_RNA) where: Base-Base interactions energy: -297.385 where: short stacking energy: -140.590 Base-Backbone interact. energy: -0.414 local terms energy: -153.377706 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -44.868 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: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -437.711307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.711307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.824108 (E_RNA) where: Base-Base interactions energy: -289.358 where: short stacking energy: -135.153 Base-Backbone interact. energy: -0.737 local terms energy: -147.729879 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -43.944 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: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -386.376178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.376178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.376178 (E_RNA) where: Base-Base interactions energy: -261.677 where: short stacking energy: -115.902 Base-Backbone interact. energy: -0.898 local terms energy: -123.801580 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -29.237 Dist. restrs. and SS energy: 0.000 (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: 290 Temperature: 1.100000 Total energy: -418.528968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.528968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.528968 (E_RNA) where: Base-Base interactions energy: -276.975 where: short stacking energy: -130.347 Base-Backbone interact. energy: -0.038 local terms energy: -141.516237 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -37.331 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: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -312.061027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.061027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.078883 (E_RNA) where: Base-Base interactions energy: -206.342 where: short stacking energy: -89.843 Base-Backbone interact. energy: 0.841 local terms energy: -106.577873 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -20.691 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -365.419129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.419129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.535931 (E_RNA) where: Base-Base interactions energy: -263.475 where: short stacking energy: -124.404 Base-Backbone interact. energy: -0.233 local terms energy: -101.827920 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -32.740 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -309.473915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.473915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.627207 (E_RNA) where: Base-Base interactions energy: -187.211 where: short stacking energy: -97.775 Base-Backbone interact. energy: -0.173 local terms energy: -122.242925 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -25.058 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: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -275.071860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.071860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.136022 (E_RNA) where: Base-Base interactions energy: -175.596 where: short stacking energy: -84.482 Base-Backbone interact. energy: 0.404 local terms energy: -99.944658 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -17.054 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -253.899638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.899638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.012020 (E_RNA) where: Base-Base interactions energy: -165.081 where: short stacking energy: -85.689 Base-Backbone interact. energy: -1.523 local terms energy: -87.408726 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -19.888 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: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -459.204642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.204642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.317169 (E_RNA) where: Base-Base interactions energy: -313.177 where: short stacking energy: -144.055 Base-Backbone interact. energy: -1.833 local terms energy: -144.306721 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -39.748 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: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -440.078986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.078986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.214476 (E_RNA) where: Base-Base interactions energy: -299.180 where: short stacking energy: -140.058 Base-Backbone interact. energy: 0.928 local terms energy: -141.963385 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -441.249150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.249150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.306406 (E_RNA) where: Base-Base interactions energy: -298.150 where: short stacking energy: -141.140 Base-Backbone interact. energy: 0.611 local terms energy: -143.767348 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -40.725 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: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -419.206684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.206684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.206684 (E_RNA) where: Base-Base interactions energy: -295.426 where: short stacking energy: -130.363 Base-Backbone interact. energy: -0.022 local terms energy: -123.758548 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 0.000 (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: 291 Temperature: 1.100000 Total energy: -366.735512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.735512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.980313 (E_RNA) where: Base-Base interactions energy: -251.919 where: short stacking energy: -104.025 Base-Backbone interact. energy: -0.945 local terms energy: -114.116125 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -26.574 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -360.879226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.879226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.987738 (E_RNA) where: Base-Base interactions energy: -236.853 where: short stacking energy: -100.358 Base-Backbone interact. energy: 0.254 local terms energy: -124.389220 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -30.080 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: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -297.632477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.632477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.777800 (E_RNA) where: Base-Base interactions energy: -186.491 where: short stacking energy: -97.841 Base-Backbone interact. energy: -1.165 local terms energy: -110.121510 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -22.343 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -303.963195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.963195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.292422 (E_RNA) where: Base-Base interactions energy: -194.651 where: short stacking energy: -93.441 Base-Backbone interact. energy: 0.146 local terms energy: -109.786881 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -25.848 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -288.664559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.664559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.714392 (E_RNA) where: Base-Base interactions energy: -167.256 where: short stacking energy: -87.270 Base-Backbone interact. energy: -0.195 local terms energy: -121.263579 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -23.957 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: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -247.316635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.316635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.365709 (E_RNA) where: Base-Base interactions energy: -152.585 where: short stacking energy: -86.592 Base-Backbone interact. energy: -0.304 local terms energy: -94.476785 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -13.127 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -20.387 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: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -457.857532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.857532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.831998 (E_RNA) where: Base-Base interactions energy: -316.340 where: short stacking energy: -132.953 Base-Backbone interact. energy: -0.092 local terms energy: -142.400486 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -434.499814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.499814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.679183 (E_RNA) where: Base-Base interactions energy: -295.441 where: short stacking energy: -124.685 Base-Backbone interact. energy: -0.048 local terms energy: -139.190437 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -34.112 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: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -421.011204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.011204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.028810 (E_RNA) where: Base-Base interactions energy: -289.230 where: short stacking energy: -137.923 Base-Backbone interact. energy: -0.496 local terms energy: -131.302615 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -416.935985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.935985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.961339 (E_RNA) where: Base-Base interactions energy: -282.204 where: short stacking energy: -124.800 Base-Backbone interact. energy: 3.518 local terms energy: -138.275135 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -41.828 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: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -381.951759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.951759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.983786 (E_RNA) where: Base-Base interactions energy: -247.262 where: short stacking energy: -121.718 Base-Backbone interact. energy: -0.009 local terms energy: -134.712784 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -34.479 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: 292 Temperature: 1.150000 Total energy: -349.176000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.176000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.264674 (E_RNA) where: Base-Base interactions energy: -229.836 where: short stacking energy: -116.691 Base-Backbone interact. energy: -0.273 local terms energy: -119.155694 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -29.817 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: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -302.357748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.357748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.582978 (E_RNA) where: Base-Base interactions energy: -180.362 where: short stacking energy: -97.189 Base-Backbone interact. energy: -1.452 local terms energy: -120.768978 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -20.917 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: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -280.024456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.024456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.069921 (E_RNA) where: Base-Base interactions energy: -175.269 where: short stacking energy: -79.285 Base-Backbone interact. energy: -0.319 local terms energy: -104.482261 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -16.087 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: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -275.126219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.126219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.468476 (E_RNA) where: Base-Base interactions energy: -178.209 where: short stacking energy: -89.634 Base-Backbone interact. energy: -0.141 local terms energy: -97.118692 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -20.717 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: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -256.451402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.451402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.552744 (E_RNA) where: Base-Base interactions energy: -161.348 where: short stacking energy: -72.429 Base-Backbone interact. energy: -0.997 local terms energy: -94.208002 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -13.578 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: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -462.628757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.628757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.911747 (E_RNA) where: Base-Base interactions energy: -322.166 where: short stacking energy: -133.763 Base-Backbone interact. energy: -0.161 local terms energy: -140.584732 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -39.952 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: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -452.869165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.869165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.869165 (E_RNA) where: Base-Base interactions energy: -309.997 where: short stacking energy: -142.472 Base-Backbone interact. energy: -0.390 local terms energy: -142.481607 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -43.041 Dist. restrs. and SS energy: 0.000 (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: 293 Temperature: 1.000000 Total energy: -429.168396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.168396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.272589 (E_RNA) where: Base-Base interactions energy: -286.669 where: short stacking energy: -140.670 Base-Backbone interact. energy: -0.185 local terms energy: -142.418108 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -387.994842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.994842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.000359 (E_RNA) where: Base-Base interactions energy: -269.507 where: short stacking energy: -126.061 Base-Backbone interact. energy: 0.392 local terms energy: -118.884660 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -26.892 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: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -402.341758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.341758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.343926 (E_RNA) where: Base-Base interactions energy: -276.867 where: short stacking energy: -120.558 Base-Backbone interact. energy: -0.194 local terms energy: -125.283491 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -36.679 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: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -334.365878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.365878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.635546 (E_RNA) where: Base-Base interactions energy: -226.300 where: short stacking energy: -105.096 Base-Backbone interact. energy: -0.633 local terms energy: -107.703054 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -21.632 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: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -302.066249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.066249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.601064 (E_RNA) where: Base-Base interactions energy: -194.630 where: short stacking energy: -103.059 Base-Backbone interact. energy: -0.599 local terms energy: -107.371954 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -23.318 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: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -293.599253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.599253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.863544 (E_RNA) where: Base-Base interactions energy: -183.896 where: short stacking energy: -87.828 Base-Backbone interact. energy: 0.086 local terms energy: -110.053724 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -23.196 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -287.958492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.958492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.129626 (E_RNA) where: Base-Base interactions energy: -189.336 where: short stacking energy: -83.595 Base-Backbone interact. energy: -0.648 local terms energy: -98.145443 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -19.370 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: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -238.950142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.950142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.187390 (E_RNA) where: Base-Base interactions energy: -140.532 where: short stacking energy: -64.301 Base-Backbone interact. energy: 1.667 local terms energy: -100.321996 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -11.619 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -457.906066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.906066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.005150 (E_RNA) where: Base-Base interactions energy: -306.916 where: short stacking energy: -143.328 Base-Backbone interact. energy: -0.185 local terms energy: -150.903538 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -453.316051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.316051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.336436 (E_RNA) where: Base-Base interactions energy: -310.054 where: short stacking energy: -145.163 Base-Backbone interact. energy: -0.015 local terms energy: -143.268002 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -429.618293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.618293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.660606 (E_RNA) where: Base-Base interactions energy: -297.152 where: short stacking energy: -144.980 Base-Backbone interact. energy: -1.262 local terms energy: -131.246743 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -41.146 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -381.216427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.216427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.216427 (E_RNA) where: Base-Base interactions energy: -257.642 where: short stacking energy: -115.466 Base-Backbone interact. energy: 0.650 local terms energy: -124.224578 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -25.934 Dist. restrs. and SS energy: 0.000 (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: 294 Temperature: 1.100000 Total energy: -396.428063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.428063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.677090 (E_RNA) where: Base-Base interactions energy: -268.859 where: short stacking energy: -118.058 Base-Backbone interact. energy: -0.579 local terms energy: -127.239591 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -35.834 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -310.450104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.450104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.494787 (E_RNA) where: Base-Base interactions energy: -204.281 where: short stacking energy: -96.848 Base-Backbone interact. energy: -0.112 local terms energy: -106.101032 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -22.020 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -289.128064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.128064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.138844 (E_RNA) where: Base-Base interactions energy: -166.551 where: short stacking energy: -90.721 Base-Backbone interact. energy: -0.364 local terms energy: -122.223828 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -24.186 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -289.541389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.541389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.840890 (E_RNA) where: Base-Base interactions energy: -182.012 where: short stacking energy: -74.316 Base-Backbone interact. energy: -0.800 local terms energy: -107.028269 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -16.543 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -288.721328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.721328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.983095 (E_RNA) where: Base-Base interactions energy: -177.429 where: short stacking energy: -77.965 Base-Backbone interact. energy: -0.921 local terms energy: -110.633328 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -16.381 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: 294 Temperature: 1.350000 Total energy: -247.440411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.440411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.617712 (E_RNA) where: Base-Base interactions energy: -153.475 where: short stacking energy: -80.298 Base-Backbone interact. energy: 0.609 local terms energy: -94.750891 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -11.399 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: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -458.662829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.662829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.695059 (E_RNA) where: Base-Base interactions energy: -314.279 where: short stacking energy: -133.970 Base-Backbone interact. energy: -0.636 local terms energy: -143.780206 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -39.687 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: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -445.451346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.451346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.795795 (E_RNA) where: Base-Base interactions energy: -313.920 where: short stacking energy: -136.018 Base-Backbone interact. energy: -0.628 local terms energy: -131.247423 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -440.241898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.241898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.377670 (E_RNA) where: Base-Base interactions energy: -293.229 where: short stacking energy: -131.432 Base-Backbone interact. energy: -0.076 local terms energy: -147.072630 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -39.189 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: 295 Temperature: 1.050000 Total energy: -398.607573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.607573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.607573 (E_RNA) where: Base-Base interactions energy: -257.869 where: short stacking energy: -124.425 Base-Backbone interact. energy: -0.128 local terms energy: -140.610453 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 0.000 (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: 295 Temperature: 1.100000 Total energy: -429.039769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.039769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.366854 (E_RNA) where: Base-Base interactions energy: -297.584 where: short stacking energy: -139.864 Base-Backbone interact. energy: -0.736 local terms energy: -131.047421 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -306.930448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.930448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.942260 (E_RNA) where: Base-Base interactions energy: -196.263 where: short stacking energy: -96.762 Base-Backbone interact. energy: -0.412 local terms energy: -110.267533 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -17.991 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -270.537465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.537465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.601057 (E_RNA) where: Base-Base interactions energy: -169.438 where: short stacking energy: -95.204 Base-Backbone interact. energy: -1.287 local terms energy: -99.875769 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -15.367 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -302.167577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.167577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.339373 (E_RNA) where: Base-Base interactions energy: -193.779 where: short stacking energy: -84.256 Base-Backbone interact. energy: -0.254 local terms energy: -108.305844 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -18.526 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: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -297.897937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.897937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.897937 (E_RNA) where: Base-Base interactions energy: -197.983 where: short stacking energy: -86.277 Base-Backbone interact. energy: -0.741 local terms energy: -99.174145 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -11.322 Dist. restrs. and SS energy: 0.000 (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: 295 Temperature: 1.350000 Total energy: -251.466266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.466266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.627718 (E_RNA) where: Base-Base interactions energy: -162.182 where: short stacking energy: -83.322 Base-Backbone interact. energy: -0.744 local terms energy: -88.701676 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -16.059 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: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -456.441717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.441717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.450986 (E_RNA) where: Base-Base interactions energy: -315.132 where: short stacking energy: -128.518 Base-Backbone interact. energy: -0.598 local terms energy: -140.721566 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -37.524 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: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -444.172299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.172299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.262465 (E_RNA) where: Base-Base interactions energy: -293.458 where: short stacking energy: -140.421 Base-Backbone interact. energy: -0.403 local terms energy: -150.402426 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -43.002 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: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -445.623668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.623668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.685903 (E_RNA) where: Base-Base interactions energy: -287.106 where: short stacking energy: -132.303 Base-Backbone interact. energy: -0.068 local terms energy: -158.512009 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -42.364 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -413.738822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.738822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.907427 (E_RNA) where: Base-Base interactions energy: -272.631 where: short stacking energy: -130.417 Base-Backbone interact. energy: -0.025 local terms energy: -141.251492 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -35.773 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: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -411.785975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.785975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.785975 (E_RNA) where: Base-Base interactions energy: -284.388 where: short stacking energy: -132.356 Base-Backbone interact. energy: -0.706 local terms energy: -126.691962 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 0.000 (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: 296 Temperature: 1.150000 Total energy: -314.041462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.041462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.088349 (E_RNA) where: Base-Base interactions energy: -203.169 where: short stacking energy: -99.122 Base-Backbone interact. energy: 0.527 local terms energy: -111.446728 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -17.218 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: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -331.481235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.481235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.733204 (E_RNA) where: Base-Base interactions energy: -215.704 where: short stacking energy: -91.533 Base-Backbone interact. energy: -0.112 local terms energy: -115.917111 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -27.240 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -240.536725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.536725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.960471 (E_RNA) where: Base-Base interactions energy: -141.595 where: short stacking energy: -80.267 Base-Backbone interact. energy: -0.344 local terms energy: -99.021395 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -13.855 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -311.725885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.725885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.895900 (E_RNA) where: Base-Base interactions energy: -201.800 where: short stacking energy: -92.142 Base-Backbone interact. energy: -0.540 local terms energy: -109.555871 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -29.607 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: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -249.089653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.089653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.136583 (E_RNA) where: Base-Base interactions energy: -160.484 where: short stacking energy: -75.005 Base-Backbone interact. energy: -1.047 local terms energy: -87.606261 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -12.559 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -10.726 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: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -456.596870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.596870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.599666 (E_RNA) where: Base-Base interactions energy: -310.778 where: short stacking energy: -138.075 Base-Backbone interact. energy: -1.055 local terms energy: -144.766231 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -34.985 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: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -438.208792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.208792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.244054 (E_RNA) where: Base-Base interactions energy: -298.138 where: short stacking energy: -141.233 Base-Backbone interact. energy: -0.379 local terms energy: -139.727486 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -42.046 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: 297 Temperature: 1.000000 Total energy: -427.168027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.168027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.294511 (E_RNA) where: Base-Base interactions energy: -295.860 where: short stacking energy: -141.584 Base-Backbone interact. energy: -0.661 local terms energy: -130.773497 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -41.329 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -424.493388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.493388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.520319 (E_RNA) where: Base-Base interactions energy: -291.384 where: short stacking energy: -143.935 Base-Backbone interact. energy: -0.075 local terms energy: -133.060806 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -42.022 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: 297 Temperature: 1.100000 Total energy: -395.965386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.965386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.125940 (E_RNA) where: Base-Base interactions energy: -266.321 where: short stacking energy: -123.556 Base-Backbone interact. energy: -0.254 local terms energy: -129.550544 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -357.022579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.022579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.197638 (E_RNA) where: Base-Base interactions energy: -237.601 where: short stacking energy: -121.814 Base-Backbone interact. energy: -0.229 local terms energy: -119.366923 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -294.726935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.726935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.862811 (E_RNA) where: Base-Base interactions energy: -180.183 where: short stacking energy: -92.254 Base-Backbone interact. energy: -1.000 local terms energy: -113.679637 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -21.377 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: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -293.239129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.239129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.239129 (E_RNA) where: Base-Base interactions energy: -188.316 where: short stacking energy: -91.770 Base-Backbone interact. energy: -0.344 local terms energy: -104.578771 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -19.610 Dist. restrs. and SS energy: 0.000 (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: 297 Temperature: 1.300000 Total energy: -253.656365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.656365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.772004 (E_RNA) where: Base-Base interactions energy: -163.614 where: short stacking energy: -83.874 Base-Backbone interact. energy: -0.191 local terms energy: -89.966587 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -10.195 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -242.439382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.439382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.489069 (E_RNA) where: Base-Base interactions energy: -145.402 where: short stacking energy: -71.005 Base-Backbone interact. energy: -0.388 local terms energy: -96.699033 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -16.484 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: 298 Temperature: 0.900000 Total energy: -453.218369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.218369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.466442 (E_RNA) where: Base-Base interactions energy: -299.714 where: short stacking energy: -141.770 Base-Backbone interact. energy: -0.179 local terms energy: -153.573581 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -444.226897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.226897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.323100 (E_RNA) where: Base-Base interactions energy: -305.862 where: short stacking energy: -145.699 Base-Backbone interact. energy: -0.877 local terms energy: -137.584053 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -430.992956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.992956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.055278 (E_RNA) where: Base-Base interactions energy: -288.560 where: short stacking energy: -133.193 Base-Backbone interact. energy: -0.667 local terms energy: -141.828317 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -38.722 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: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -437.205396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.205396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.205396 (E_RNA) where: Base-Base interactions energy: -300.025 where: short stacking energy: -132.129 Base-Backbone interact. energy: -0.341 local terms energy: -136.839665 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -41.938 Dist. restrs. and SS energy: 0.000 (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: 298 Temperature: 1.100000 Total energy: -402.056988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.056988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.480266 (E_RNA) where: Base-Base interactions energy: -265.267 where: short stacking energy: -136.737 Base-Backbone interact. energy: -0.009 local terms energy: -137.204872 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -43.182 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -377.187508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.187508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.257502 (E_RNA) where: Base-Base interactions energy: -249.716 where: short stacking energy: -124.147 Base-Backbone interact. energy: -0.239 local terms energy: -127.303012 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -31.337 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: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -348.755929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.755929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.755929 (E_RNA) where: Base-Base interactions energy: -243.338 where: short stacking energy: -98.193 Base-Backbone interact. energy: -1.127 local terms energy: -104.290830 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -20.814 Dist. restrs. and SS energy: 0.000 (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: 298 Temperature: 1.250000 Total energy: -254.710738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.710738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.837530 (E_RNA) where: Base-Base interactions energy: -162.123 where: short stacking energy: -77.983 Base-Backbone interact. energy: -0.308 local terms energy: -92.407164 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -10.302 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -266.939717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.939717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.274873 (E_RNA) where: Base-Base interactions energy: -164.542 where: short stacking energy: -94.700 Base-Backbone interact. energy: -0.742 local terms energy: -101.990923 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -20.741 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -248.822449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.822449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.830558 (E_RNA) where: Base-Base interactions energy: -152.539 where: short stacking energy: -73.363 Base-Backbone interact. energy: -0.499 local terms energy: -95.792770 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -12.596 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -449.657068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.657068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.867869 (E_RNA) where: Base-Base interactions energy: -304.343 where: short stacking energy: -139.199 Base-Backbone interact. energy: -0.011 local terms energy: -145.513635 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -452.642766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.642766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.649386 (E_RNA) where: Base-Base interactions energy: -313.691 where: short stacking energy: -145.845 Base-Backbone interact. energy: -0.105 local terms energy: -138.853313 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -43.995 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: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -422.426293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.426293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.493136 (E_RNA) where: Base-Base interactions energy: -290.377 where: short stacking energy: -134.292 Base-Backbone interact. energy: -0.861 local terms energy: -131.255501 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -37.441 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: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -437.520961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.520961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.656800 (E_RNA) where: Base-Base interactions energy: -294.247 where: short stacking energy: -132.207 Base-Backbone interact. energy: -0.719 local terms energy: -142.691196 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -44.661 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -400.270166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.270166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.373415 (E_RNA) where: Base-Base interactions energy: -274.617 where: short stacking energy: -113.796 Base-Backbone interact. energy: -1.278 local terms energy: -124.478907 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -25.084 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: 299 Temperature: 1.150000 Total energy: -408.820240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.820240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.820240 (E_RNA) where: Base-Base interactions energy: -276.663 where: short stacking energy: -115.798 Base-Backbone interact. energy: -0.599 local terms energy: -131.558395 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -28.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -382.443247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.443247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.443247 (E_RNA) where: Base-Base interactions energy: -258.345 where: short stacking energy: -115.921 Base-Backbone interact. energy: -0.205 local terms energy: -123.893071 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -35.975 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: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -291.680583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.680583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.703079 (E_RNA) where: Base-Base interactions energy: -186.056 where: short stacking energy: -93.765 Base-Backbone interact. energy: -0.662 local terms energy: -104.985691 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -25.681 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: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -261.851698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.851698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.078448 (E_RNA) where: Base-Base interactions energy: -160.326 where: short stacking energy: -83.073 Base-Backbone interact. energy: -0.226 local terms energy: -101.526128 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -15.641 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -254.610264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.610264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.695885 (E_RNA) where: Base-Base interactions energy: -159.502 where: short stacking energy: -70.528 Base-Backbone interact. energy: -0.777 local terms energy: -94.416045 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -6.611 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: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -457.926449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.926449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.018413 (E_RNA) where: Base-Base interactions energy: -309.838 where: short stacking energy: -140.179 Base-Backbone interact. energy: -0.133 local terms energy: -148.047780 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -40.419 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: 300 Temperature: 0.950000 Total energy: -442.673561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.673561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.711303 (E_RNA) where: Base-Base interactions energy: -300.455 where: short stacking energy: -138.722 Base-Backbone interact. energy: -0.493 local terms energy: -141.762804 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -41.572 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: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -458.228178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.228178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.288107 (E_RNA) where: Base-Base interactions energy: -305.069 where: short stacking energy: -139.703 Base-Backbone interact. energy: -0.628 local terms energy: -152.591583 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -43.680 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: 300 Temperature: 1.050000 Total energy: -437.363129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.363129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.443268 (E_RNA) where: Base-Base interactions energy: -295.620 where: short stacking energy: -148.371 Base-Backbone interact. energy: 1.284 local terms energy: -143.107107 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -43.536 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -393.828010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.828010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.956680 (E_RNA) where: Base-Base interactions energy: -280.966 where: short stacking energy: -117.418 Base-Backbone interact. energy: -0.914 local terms energy: -112.076440 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -27.845 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: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -357.103209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.103209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.596485 (E_RNA) where: Base-Base interactions energy: -236.246 where: short stacking energy: -125.127 Base-Backbone interact. energy: -0.327 local terms energy: -121.023353 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -35.012 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -379.697414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.697414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.903470 (E_RNA) where: Base-Base interactions energy: -257.197 where: short stacking energy: -112.068 Base-Backbone interact. energy: -0.102 local terms energy: -122.603933 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -34.222 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -305.289481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.289481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.390403 (E_RNA) where: Base-Base interactions energy: -192.649 where: short stacking energy: -86.529 Base-Backbone interact. energy: -0.174 local terms energy: -112.566682 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -21.746 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: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -302.205384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.205384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.253285 (E_RNA) where: Base-Base interactions energy: -191.057 where: short stacking energy: -103.030 Base-Backbone interact. energy: -0.006 local terms energy: -111.190263 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -16.322 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: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -274.720110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.720110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.720110 (E_RNA) where: Base-Base interactions energy: -166.880 where: short stacking energy: -99.938 Base-Backbone interact. energy: 0.955 local terms energy: -108.795295 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -19.963 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -462.898036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.898036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.902784 (E_RNA) where: Base-Base interactions energy: -327.030 where: short stacking energy: -150.706 Base-Backbone interact. energy: -0.077 local terms energy: -135.795307 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -45.822 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: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -456.977007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.977007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.181121 (E_RNA) where: Base-Base interactions energy: -309.829 where: short stacking energy: -150.934 Base-Backbone interact. energy: -0.162 local terms energy: -147.189811 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -44.974 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -451.135210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.135210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.397192 (E_RNA) where: Base-Base interactions energy: -308.380 where: short stacking energy: -147.412 Base-Backbone interact. energy: -0.632 local terms energy: -142.385036 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -44.073 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -417.854726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.854726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.922307 (E_RNA) where: Base-Base interactions energy: -279.152 where: short stacking energy: -141.253 Base-Backbone interact. energy: -0.088 local terms energy: -138.683031 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -38.274 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -416.698192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.698192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.924582 (E_RNA) where: Base-Base interactions energy: -289.703 where: short stacking energy: -132.131 Base-Backbone interact. energy: 0.092 local terms energy: -127.313088 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -34.956 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -355.237796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.237796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.241605 (E_RNA) where: Base-Base interactions energy: -235.478 where: short stacking energy: -106.775 Base-Backbone interact. energy: 0.094 local terms energy: -119.858560 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -16.611 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: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -350.611921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.611921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.653614 (E_RNA) where: Base-Base interactions energy: -245.257 where: short stacking energy: -117.179 Base-Backbone interact. energy: -0.028 local terms energy: -105.368062 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -7.003 tors. eta vs tors. theta energy: -20.990 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -311.477100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.477100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.831046 (E_RNA) where: Base-Base interactions energy: -195.707 where: short stacking energy: -88.408 Base-Backbone interact. energy: 0.392 local terms energy: -116.516731 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -23.589 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: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -247.082240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.082240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.117641 (E_RNA) where: Base-Base interactions energy: -149.761 where: short stacking energy: -74.179 Base-Backbone interact. energy: 0.379 local terms energy: -97.735222 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -17.654 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: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -242.478636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.478636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.692123 (E_RNA) where: Base-Base interactions energy: -149.092 where: short stacking energy: -57.250 Base-Backbone interact. energy: -0.218 local terms energy: -93.381829 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -4.497 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -470.222433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.222433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.238692 (E_RNA) where: Base-Base interactions energy: -316.168 where: short stacking energy: -138.749 Base-Backbone interact. energy: -0.009 local terms energy: -154.061606 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -43.518 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -453.334156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.334156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.350537 (E_RNA) where: Base-Base interactions energy: -297.493 where: short stacking energy: -134.293 Base-Backbone interact. energy: -0.692 local terms energy: -155.166045 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -427.215761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.215761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.270003 (E_RNA) where: Base-Base interactions energy: -287.255 where: short stacking energy: -126.955 Base-Backbone interact. energy: -0.018 local terms energy: -139.996698 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -37.272 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: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -432.281796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.281796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.303556 (E_RNA) where: Base-Base interactions energy: -288.326 where: short stacking energy: -131.290 Base-Backbone interact. energy: -0.609 local terms energy: -143.368332 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -40.604 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -421.513611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.513611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.513611 (E_RNA) where: Base-Base interactions energy: -286.292 where: short stacking energy: -132.399 Base-Backbone interact. energy: -0.954 local terms energy: -134.267371 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -43.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -382.279909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.279909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.351868 (E_RNA) where: Base-Base interactions energy: -257.545 where: short stacking energy: -111.642 Base-Backbone interact. energy: -1.144 local terms energy: -123.662901 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -25.929 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: 302 Temperature: 1.200000 Total energy: -373.457667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.457667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.457667 (E_RNA) where: Base-Base interactions energy: -251.506 where: short stacking energy: -104.397 Base-Backbone interact. energy: -0.990 local terms energy: -120.961951 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -24.165 Dist. restrs. and SS energy: 0.000 (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: 302 Temperature: 1.250000 Total energy: -315.382328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.382328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.402665 (E_RNA) where: Base-Base interactions energy: -202.613 where: short stacking energy: -93.386 Base-Backbone interact. energy: 0.048 local terms energy: -112.837774 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -19.330 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: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -288.599497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.599497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.632677 (E_RNA) where: Base-Base interactions energy: -177.737 where: short stacking energy: -89.433 Base-Backbone interact. energy: -0.117 local terms energy: -110.779467 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -20.452 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: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -237.754645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.754645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.904417 (E_RNA) where: Base-Base interactions energy: -141.863 where: short stacking energy: -75.289 Base-Backbone interact. energy: -0.645 local terms energy: -95.396305 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -12.097 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: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -465.220289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.220289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.271196 (E_RNA) where: Base-Base interactions energy: -322.719 where: short stacking energy: -152.075 Base-Backbone interact. energy: -0.102 local terms energy: -142.450537 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -39.193 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: 303 Temperature: 0.950000 Total energy: -449.114539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.114539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.116123 (E_RNA) where: Base-Base interactions energy: -305.000 where: short stacking energy: -141.640 Base-Backbone interact. energy: 0.268 local terms energy: -144.384223 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -450.500405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.500405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.543862 (E_RNA) where: Base-Base interactions energy: -304.380 where: short stacking energy: -149.442 Base-Backbone interact. energy: -0.355 local terms energy: -145.808346 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -431.929148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.929148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.056794 (E_RNA) where: Base-Base interactions energy: -294.913 where: short stacking energy: -147.291 Base-Backbone interact. energy: -0.168 local terms energy: -136.975954 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -44.544 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: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -407.630469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.630469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.672452 (E_RNA) where: Base-Base interactions energy: -277.741 where: short stacking energy: -128.542 Base-Backbone interact. energy: -0.790 local terms energy: -129.141306 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -392.187554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.187554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.221484 (E_RNA) where: Base-Base interactions energy: -258.449 where: short stacking energy: -112.773 Base-Backbone interact. energy: -0.959 local terms energy: -132.813426 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -30.454 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: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -359.046900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.046900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.249096 (E_RNA) where: Base-Base interactions energy: -244.037 where: short stacking energy: -112.268 Base-Backbone interact. energy: 1.542 local terms energy: -116.754240 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -28.103 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: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -331.061466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.061466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.446430 (E_RNA) where: Base-Base interactions energy: -222.749 where: short stacking energy: -99.425 Base-Backbone interact. energy: 1.643 local terms energy: -110.340484 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -25.705 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -249.313768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.313768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.313768 (E_RNA) where: Base-Base interactions energy: -152.436 where: short stacking energy: -72.421 Base-Backbone interact. energy: -0.542 local terms energy: -96.334902 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -11.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -237.091548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.091548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.242816 (E_RNA) where: Base-Base interactions energy: -138.994 where: short stacking energy: -82.222 Base-Backbone interact. energy: 1.501 local terms energy: -99.750225 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -15.926 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -460.741096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.741096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.744563 (E_RNA) where: Base-Base interactions energy: -315.064 where: short stacking energy: -143.861 Base-Backbone interact. energy: 0.104 local terms energy: -145.784361 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -41.540 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: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -449.627226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.627226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.692022 (E_RNA) where: Base-Base interactions energy: -300.364 where: short stacking energy: -144.407 Base-Backbone interact. energy: -0.822 local terms energy: -148.506404 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -47.222 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: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -444.424200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.424200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.456289 (E_RNA) where: Base-Base interactions energy: -300.002 where: short stacking energy: -141.154 Base-Backbone interact. energy: -0.029 local terms energy: -144.424874 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -426.951921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.951921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.202857 (E_RNA) where: Base-Base interactions energy: -287.421 where: short stacking energy: -137.834 Base-Backbone interact. energy: -1.443 local terms energy: -138.339516 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -42.100 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: 304 Temperature: 1.100000 Total energy: -394.551889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.551889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.666474 (E_RNA) where: Base-Base interactions energy: -270.329 where: short stacking energy: -123.878 Base-Backbone interact. energy: -0.323 local terms energy: -124.014332 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -36.482 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: 304 Temperature: 1.150000 Total energy: -383.016684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.016684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.142546 (E_RNA) where: Base-Base interactions energy: -258.894 where: short stacking energy: -108.167 Base-Backbone interact. energy: -0.184 local terms energy: -124.064483 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -32.935 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: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -353.644473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.644473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.743284 (E_RNA) where: Base-Base interactions energy: -229.268 where: short stacking energy: -111.188 Base-Backbone interact. energy: -0.168 local terms energy: -124.306884 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -30.500 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: 304 Temperature: 1.250000 Total energy: -291.867044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.867044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.679009 (E_RNA) where: Base-Base interactions energy: -183.196 where: short stacking energy: -92.443 Base-Backbone interact. energy: -0.110 local terms energy: -109.373283 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -20.690 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -233.914409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.914409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.106617 (E_RNA) where: Base-Base interactions energy: -149.218 where: short stacking energy: -71.857 Base-Backbone interact. energy: -0.919 local terms energy: -83.970263 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -8.214 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: 304 Temperature: 1.350000 Total energy: -237.117828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.117828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.178820 (E_RNA) where: Base-Base interactions energy: -146.655 where: short stacking energy: -73.741 Base-Backbone interact. energy: 0.420 local terms energy: -90.944276 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -11.121 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: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -467.100757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.100757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.110919 (E_RNA) where: Base-Base interactions energy: -320.679 where: short stacking energy: -141.398 Base-Backbone interact. energy: -0.581 local terms energy: -145.850080 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -40.442 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: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -460.160366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.160366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.218038 (E_RNA) where: Base-Base interactions energy: -309.120 where: short stacking energy: -148.937 Base-Backbone interact. energy: -0.415 local terms energy: -150.683178 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -42.214 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: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -423.201333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.201333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.247184 (E_RNA) where: Base-Base interactions energy: -284.684 where: short stacking energy: -129.572 Base-Backbone interact. energy: -0.098 local terms energy: -138.464746 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -36.238 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -405.796440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.796440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.825334 (E_RNA) where: Base-Base interactions energy: -280.718 where: short stacking energy: -125.479 Base-Backbone interact. energy: 1.077 local terms energy: -126.183916 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -34.408 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: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -397.876004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.876004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.999359 (E_RNA) where: Base-Base interactions energy: -282.469 where: short stacking energy: -117.819 Base-Backbone interact. energy: -0.242 local terms energy: -115.287643 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -27.024 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: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -386.278960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.278960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.288385 (E_RNA) where: Base-Base interactions energy: -262.938 where: short stacking energy: -121.048 Base-Backbone interact. energy: -0.365 local terms energy: -122.985139 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -35.286 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: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -384.995969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.995969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.226470 (E_RNA) where: Base-Base interactions energy: -259.482 where: short stacking energy: -124.679 Base-Backbone interact. energy: -0.220 local terms energy: -125.524265 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -34.595 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -292.456907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.456907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.464025 (E_RNA) where: Base-Base interactions energy: -184.484 where: short stacking energy: -86.653 Base-Backbone interact. energy: -1.152 local terms energy: -106.828185 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -17.678 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: 305 Temperature: 1.300000 Total energy: -236.573073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.573073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.584748 (E_RNA) where: Base-Base interactions energy: -136.563 where: short stacking energy: -68.348 Base-Backbone interact. energy: -0.048 local terms energy: -99.973472 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -16.091 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -264.148393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.148393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.183436 (E_RNA) where: Base-Base interactions energy: -160.179 where: short stacking energy: -66.876 Base-Backbone interact. energy: 1.516 local terms energy: -105.520779 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -9.427 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: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -460.364911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.364911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.372145 (E_RNA) where: Base-Base interactions energy: -320.490 where: short stacking energy: -143.644 Base-Backbone interact. energy: -0.297 local terms energy: -139.585256 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -444.067685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.067685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.304197 (E_RNA) where: Base-Base interactions energy: -299.641 where: short stacking energy: -149.066 Base-Backbone interact. energy: -0.271 local terms energy: -144.392236 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -44.399 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -428.490731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.490731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.579894 (E_RNA) where: Base-Base interactions energy: -285.317 where: short stacking energy: -130.479 Base-Backbone interact. energy: -0.168 local terms energy: -143.095013 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -39.007 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: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -414.657086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.657086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.657086 (E_RNA) where: Base-Base interactions energy: -283.255 where: short stacking energy: -119.226 Base-Backbone interact. energy: -0.210 local terms energy: -131.192491 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: 0.000 (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: 306 Temperature: 1.100000 Total energy: -381.672133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.672133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.900036 (E_RNA) where: Base-Base interactions energy: -259.588 where: short stacking energy: -116.956 Base-Backbone interact. energy: -0.620 local terms energy: -121.691250 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -35.436 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -406.693063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.693063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.987057 (E_RNA) where: Base-Base interactions energy: -268.935 where: short stacking energy: -124.280 Base-Backbone interact. energy: -0.027 local terms energy: -138.025579 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -385.615704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.615704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.825357 (E_RNA) where: Base-Base interactions energy: -262.294 where: short stacking energy: -107.231 Base-Backbone interact. energy: -0.246 local terms energy: -123.285976 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -30.211 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: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -306.738290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.738290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.846236 (E_RNA) where: Base-Base interactions energy: -190.844 where: short stacking energy: -96.301 Base-Backbone interact. energy: 2.723 local terms energy: -118.725382 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -23.204 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: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -236.259960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.259960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.264537 (E_RNA) where: Base-Base interactions energy: -146.406 where: short stacking energy: -67.869 Base-Backbone interact. energy: 2.118 local terms energy: -91.976822 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -9.076 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: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -236.725174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.725174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.738542 (E_RNA) where: Base-Base interactions energy: -146.105 where: short stacking energy: -67.050 Base-Backbone interact. energy: 3.016 local terms energy: -93.649587 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -12.700 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: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -452.783700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.783700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.047205 (E_RNA) where: Base-Base interactions energy: -304.457 where: short stacking energy: -147.840 Base-Backbone interact. energy: -1.010 local terms energy: -147.580191 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -43.175 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -463.822696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.822696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.879732 (E_RNA) where: Base-Base interactions energy: -313.140 where: short stacking energy: -152.076 Base-Backbone interact. energy: -0.006 local terms energy: -150.732939 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -44.668 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -423.269278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.269278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.341945 (E_RNA) where: Base-Base interactions energy: -282.653 where: short stacking energy: -121.565 Base-Backbone interact. energy: -0.864 local terms energy: -139.825422 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -41.045 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: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -428.791583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.791583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.810944 (E_RNA) where: Base-Base interactions energy: -289.066 where: short stacking energy: -128.952 Base-Backbone interact. energy: -0.102 local terms energy: -139.642251 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -39.235 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: 307 Temperature: 1.100000 Total energy: -351.291647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.291647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.510939 (E_RNA) where: Base-Base interactions energy: -225.249 where: short stacking energy: -106.682 Base-Backbone interact. energy: -0.211 local terms energy: -126.051060 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -26.942 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -401.010955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.010955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.094588 (E_RNA) where: Base-Base interactions energy: -276.099 where: short stacking energy: -124.527 Base-Backbone interact. energy: 2.639 local terms energy: -127.634042 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -372.292446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.292446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.424050 (E_RNA) where: Base-Base interactions energy: -250.725 where: short stacking energy: -102.517 Base-Backbone interact. energy: -0.207 local terms energy: -121.492287 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -31.722 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -348.577992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.577992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.639788 (E_RNA) where: Base-Base interactions energy: -228.879 where: short stacking energy: -109.842 Base-Backbone interact. energy: -0.016 local terms energy: -119.745313 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -32.916 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: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -280.939312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.939312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.301303 (E_RNA) where: Base-Base interactions energy: -166.871 where: short stacking energy: -81.572 Base-Backbone interact. energy: -0.417 local terms energy: -114.013859 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -16.968 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: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -257.611753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.611753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.632429 (E_RNA) where: Base-Base interactions energy: -157.841 where: short stacking energy: -78.082 Base-Backbone interact. energy: -0.099 local terms energy: -99.692008 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -18.075 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -461.595807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.595807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.650222 (E_RNA) where: Base-Base interactions energy: -311.476 where: short stacking energy: -145.410 Base-Backbone interact. energy: -0.169 local terms energy: -150.006008 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -44.648 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: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -453.377923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.377923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.573327 (E_RNA) where: Base-Base interactions energy: -297.981 where: short stacking energy: -147.202 Base-Backbone interact. energy: -0.166 local terms energy: -155.425777 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -41.775 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -435.811760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.811760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.029662 (E_RNA) where: Base-Base interactions energy: -293.521 where: short stacking energy: -138.679 Base-Backbone interact. energy: -0.695 local terms energy: -141.812945 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -42.357 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -442.430655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.430655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.486699 (E_RNA) where: Base-Base interactions energy: -296.153 where: short stacking energy: -135.290 Base-Backbone interact. energy: -1.391 local terms energy: -144.942079 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -34.480 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: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -408.482568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.482568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.489427 (E_RNA) where: Base-Base interactions energy: -276.390 where: short stacking energy: -123.992 Base-Backbone interact. energy: -0.216 local terms energy: -131.883426 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -34.200 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -340.109547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.109547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.109547 (E_RNA) where: Base-Base interactions energy: -224.614 where: short stacking energy: -110.709 Base-Backbone interact. energy: -0.355 local terms energy: -115.140872 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -26.240 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -391.923737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.923737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.191957 (E_RNA) where: Base-Base interactions energy: -263.525 where: short stacking energy: -126.537 Base-Backbone interact. energy: -0.024 local terms energy: -128.643726 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -354.777431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.777431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.836050 (E_RNA) where: Base-Base interactions energy: -242.367 where: short stacking energy: -102.112 Base-Backbone interact. energy: -1.204 local terms energy: -111.264595 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -22.291 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -287.085019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.085019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.150152 (E_RNA) where: Base-Base interactions energy: -187.699 where: short stacking energy: -89.489 Base-Backbone interact. energy: -0.261 local terms energy: -99.189839 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -19.922 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: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -253.696942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.696942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.696942 (E_RNA) where: Base-Base interactions energy: -152.779 where: short stacking energy: -77.803 Base-Backbone interact. energy: -0.524 local terms energy: -100.394620 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -17.059 Dist. restrs. and SS energy: 0.000 (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: 309 Temperature: 0.900000 Total energy: -460.509771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.509771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.591259 (E_RNA) where: Base-Base interactions energy: -304.626 where: short stacking energy: -145.561 Base-Backbone interact. energy: -0.001 local terms energy: -155.964891 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -437.754303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.754303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.765892 (E_RNA) where: Base-Base interactions energy: -301.759 where: short stacking energy: -131.675 Base-Backbone interact. energy: -0.512 local terms energy: -135.495294 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -433.761664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.761664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.082076 (E_RNA) where: Base-Base interactions energy: -297.702 where: short stacking energy: -143.450 Base-Backbone interact. energy: 0.406 local terms energy: -136.786219 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -408.904683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.904683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.002217 (E_RNA) where: Base-Base interactions energy: -283.564 where: short stacking energy: -129.939 Base-Backbone interact. energy: -0.733 local terms energy: -124.705905 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -414.872218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.872218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.974176 (E_RNA) where: Base-Base interactions energy: -299.338 where: short stacking energy: -134.328 Base-Backbone interact. energy: -0.673 local terms energy: -114.962904 where: bonds (distance) C4'-P energy: -12.750 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -345.690552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.690552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.732997 (E_RNA) where: Base-Base interactions energy: -225.039 where: short stacking energy: -110.838 Base-Backbone interact. energy: -0.092 local terms energy: -120.602180 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -27.421 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: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -352.704608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.704608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.771982 (E_RNA) where: Base-Base interactions energy: -242.803 where: short stacking energy: -105.747 Base-Backbone interact. energy: 0.496 local terms energy: -110.465091 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -24.843 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: 309 Temperature: 1.250000 Total energy: -372.108262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.108262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.244048 (E_RNA) where: Base-Base interactions energy: -259.099 where: short stacking energy: -109.397 Base-Backbone interact. energy: -0.216 local terms energy: -112.928987 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -29.527 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -257.753570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.753570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.006042 (E_RNA) where: Base-Base interactions energy: -165.183 where: short stacking energy: -67.182 Base-Backbone interact. energy: -0.400 local terms energy: -92.422929 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -9.135 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: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -247.141924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.141924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.217468 (E_RNA) where: Base-Base interactions energy: -157.025 where: short stacking energy: -75.464 Base-Backbone interact. energy: -1.022 local terms energy: -89.170454 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -13.715 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -463.920218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.920218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.951233 (E_RNA) where: Base-Base interactions energy: -311.371 where: short stacking energy: -145.066 Base-Backbone interact. energy: -0.001 local terms energy: -152.579438 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -43.645 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -453.687389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.687389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.687389 (E_RNA) where: Base-Base interactions energy: -300.629 where: short stacking energy: -134.107 Base-Backbone interact. energy: -0.088 local terms energy: -152.970427 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -43.306 Dist. restrs. and SS energy: 0.000 (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: 310 Temperature: 1.000000 Total energy: -436.574398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.574398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.621601 (E_RNA) where: Base-Base interactions energy: -303.797 where: short stacking energy: -137.378 Base-Backbone interact. energy: -0.287 local terms energy: -132.537406 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -426.538268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.538268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.617832 (E_RNA) where: Base-Base interactions energy: -284.078 where: short stacking energy: -135.187 Base-Backbone interact. energy: -0.887 local terms energy: -141.652951 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -412.005110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.005110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.185087 (E_RNA) where: Base-Base interactions energy: -278.816 where: short stacking energy: -128.947 Base-Backbone interact. energy: -0.075 local terms energy: -133.294086 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -41.754 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -371.144049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.144049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.373200 (E_RNA) where: Base-Base interactions energy: -248.436 where: short stacking energy: -103.550 Base-Backbone interact. energy: -2.361 local terms energy: -120.575881 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -28.778 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: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -335.296443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.296443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.323109 (E_RNA) where: Base-Base interactions energy: -231.353 where: short stacking energy: -112.851 Base-Backbone interact. energy: -0.301 local terms energy: -103.668801 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -24.422 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: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -364.219389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.219389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.298446 (E_RNA) where: Base-Base interactions energy: -239.467 where: short stacking energy: -110.114 Base-Backbone interact. energy: -0.632 local terms energy: -124.199747 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -31.104 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -247.978617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.978617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.355552 (E_RNA) where: Base-Base interactions energy: -156.203 where: short stacking energy: -74.536 Base-Backbone interact. energy: -0.313 local terms energy: -91.839483 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -10.945 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: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -235.336633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.336633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.431723 (E_RNA) where: Base-Base interactions energy: -147.400 where: short stacking energy: -67.934 Base-Backbone interact. energy: 1.622 local terms energy: -89.654064 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -16.611 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: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -465.780085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.780085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.830276 (E_RNA) where: Base-Base interactions energy: -313.824 where: short stacking energy: -150.212 Base-Backbone interact. energy: -1.395 local terms energy: -150.611270 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -44.054 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -456.502493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.502493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.661378 (E_RNA) where: Base-Base interactions energy: -307.444 where: short stacking energy: -152.250 Base-Backbone interact. energy: -0.343 local terms energy: -148.874086 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -42.871 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -445.406570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.406570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.409278 (E_RNA) where: Base-Base interactions energy: -302.570 where: short stacking energy: -139.449 Base-Backbone interact. energy: -1.022 local terms energy: -141.817150 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -427.826739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.826739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.917975 (E_RNA) where: Base-Base interactions energy: -292.359 where: short stacking energy: -132.148 Base-Backbone interact. energy: -0.050 local terms energy: -135.509823 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -41.422 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -409.332328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.332328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.426092 (E_RNA) where: Base-Base interactions energy: -283.042 where: short stacking energy: -130.679 Base-Backbone interact. energy: -0.033 local terms energy: -126.350599 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -38.822 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: 311 Temperature: 1.150000 Total energy: -404.596296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.596296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.633510 (E_RNA) where: Base-Base interactions energy: -285.123 where: short stacking energy: -119.929 Base-Backbone interact. energy: -0.349 local terms energy: -119.161163 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -32.924 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: 311 Temperature: 1.200000 Total energy: -344.519050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.519050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.543848 (E_RNA) where: Base-Base interactions energy: -227.064 where: short stacking energy: -113.329 Base-Backbone interact. energy: -0.225 local terms energy: -117.254372 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -29.408 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -333.609994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.609994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.671431 (E_RNA) where: Base-Base interactions energy: -219.014 where: short stacking energy: -100.790 Base-Backbone interact. energy: -0.147 local terms energy: -114.511396 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -29.846 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: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -242.758546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.758546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.762333 (E_RNA) where: Base-Base interactions energy: -138.736 where: short stacking energy: -67.356 Base-Backbone interact. energy: -0.173 local terms energy: -103.853314 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -11.602 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: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -238.970703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.970703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.061694 (E_RNA) where: Base-Base interactions energy: -148.422 where: short stacking energy: -70.954 Base-Backbone interact. energy: -0.443 local terms energy: -91.196231 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -11.581 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -463.108425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.108425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.136062 (E_RNA) where: Base-Base interactions energy: -311.186 where: short stacking energy: -159.703 Base-Backbone interact. energy: -0.868 local terms energy: -151.082399 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -44.264 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: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -447.913513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.913513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.004692 (E_RNA) where: Base-Base interactions energy: -299.014 where: short stacking energy: -145.396 Base-Backbone interact. energy: -0.248 local terms energy: -148.742436 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -42.238 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -437.114034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.114034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.316887 (E_RNA) where: Base-Base interactions energy: -288.199 where: short stacking energy: -128.178 Base-Backbone interact. energy: -0.198 local terms energy: -148.919884 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -42.217 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: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -425.790614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.790614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.831307 (E_RNA) where: Base-Base interactions energy: -299.073 where: short stacking energy: -135.793 Base-Backbone interact. energy: -0.470 local terms energy: -126.288262 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -39.792 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -420.740415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.740415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.740415 (E_RNA) where: Base-Base interactions energy: -291.373 where: short stacking energy: -133.206 Base-Backbone interact. energy: -0.105 local terms energy: -129.262593 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -411.247535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.247535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.290958 (E_RNA) where: Base-Base interactions energy: -285.356 where: short stacking energy: -125.839 Base-Backbone interact. energy: -1.009 local terms energy: -124.925526 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -36.448 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -371.108147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.108147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.418200 (E_RNA) where: Base-Base interactions energy: -243.444 where: short stacking energy: -127.385 Base-Backbone interact. energy: -2.386 local terms energy: -125.588327 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -33.021 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -291.392614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.392614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.464585 (E_RNA) where: Base-Base interactions energy: -183.423 where: short stacking energy: -94.367 Base-Backbone interact. energy: -0.823 local terms energy: -107.218324 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -20.498 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: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -241.510171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.510171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.725770 (E_RNA) where: Base-Base interactions energy: -154.321 where: short stacking energy: -61.411 Base-Backbone interact. energy: 5.809 local terms energy: -93.214434 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -9.968 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -219.110348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.110348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.576618 (E_RNA) where: Base-Base interactions energy: -131.778 where: short stacking energy: -66.516 Base-Backbone interact. energy: -0.290 local terms energy: -87.508651 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -10.651 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -459.137939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.137939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.137939 (E_RNA) where: Base-Base interactions energy: -302.206 where: short stacking energy: -144.724 Base-Backbone interact. energy: -0.335 local terms energy: -156.596764 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -44.018 Dist. restrs. and SS energy: 0.000 (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: 313 Temperature: 0.950000 Total energy: -453.224918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.224918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.258938 (E_RNA) where: Base-Base interactions energy: -303.803 where: short stacking energy: -144.614 Base-Backbone interact. energy: -0.620 local terms energy: -148.835384 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -45.759 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: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -433.070527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.070527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.083747 (E_RNA) where: Base-Base interactions energy: -304.061 where: short stacking energy: -136.013 Base-Backbone interact. energy: -1.020 local terms energy: -128.002696 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -36.408 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: 313 Temperature: 1.050000 Total energy: -429.576666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.576666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.639692 (E_RNA) where: Base-Base interactions energy: -296.826 where: short stacking energy: -120.584 Base-Backbone interact. energy: -0.478 local terms energy: -132.335350 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -31.876 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -406.541954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.541954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.593749 (E_RNA) where: Base-Base interactions energy: -278.072 where: short stacking energy: -126.227 Base-Backbone interact. energy: -0.349 local terms energy: -128.173029 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -37.501 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: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -407.435911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.435911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.483881 (E_RNA) where: Base-Base interactions energy: -279.982 where: short stacking energy: -122.899 Base-Backbone interact. energy: -0.160 local terms energy: -127.342494 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -33.438 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: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -345.090362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.090362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.258926 (E_RNA) where: Base-Base interactions energy: -221.312 where: short stacking energy: -101.589 Base-Backbone interact. energy: -0.307 local terms energy: -123.639460 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -27.884 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -286.169688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.169688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.208979 (E_RNA) where: Base-Base interactions energy: -182.723 where: short stacking energy: -93.405 Base-Backbone interact. energy: -0.155 local terms energy: -103.330563 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -22.636 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -287.232953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.232953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.593908 (E_RNA) where: Base-Base interactions energy: -186.696 where: short stacking energy: -98.387 Base-Backbone interact. energy: -1.189 local terms energy: -99.708442 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -17.049 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: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -247.472528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.472528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.797025 (E_RNA) where: Base-Base interactions energy: -147.992 where: short stacking energy: -78.632 Base-Backbone interact. energy: 0.325 local terms energy: -100.130282 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -20.864 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: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -457.041949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.041949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.067291 (E_RNA) where: Base-Base interactions energy: -312.780 where: short stacking energy: -151.803 Base-Backbone interact. energy: -0.125 local terms energy: -144.162663 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -44.433 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: 314 Temperature: 0.950000 Total energy: -441.251006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.251006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.299719 (E_RNA) where: Base-Base interactions energy: -304.493 where: short stacking energy: -140.803 Base-Backbone interact. energy: -0.019 local terms energy: -136.788303 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -42.675 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: 314 Temperature: 1.000000 Total energy: -436.663707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.663707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.725445 (E_RNA) where: Base-Base interactions energy: -290.108 where: short stacking energy: -143.575 Base-Backbone interact. energy: -0.005 local terms energy: -146.612462 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -43.017 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: 314 Temperature: 1.050000 Total energy: -420.920556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.920556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.930684 (E_RNA) where: Base-Base interactions energy: -285.935 where: short stacking energy: -124.640 Base-Backbone interact. energy: -1.131 local terms energy: -133.864414 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -405.153102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.153102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.650439 (E_RNA) where: Base-Base interactions energy: -278.571 where: short stacking energy: -133.238 Base-Backbone interact. energy: -1.088 local terms energy: -125.991396 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -386.840195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.840195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.854141 (E_RNA) where: Base-Base interactions energy: -272.779 where: short stacking energy: -130.016 Base-Backbone interact. energy: -0.254 local terms energy: -113.821643 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -37.879 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: 314 Temperature: 1.200000 Total energy: -263.937343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.937343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.987603 (E_RNA) where: Base-Base interactions energy: -170.092 where: short stacking energy: -88.562 Base-Backbone interact. energy: -0.364 local terms energy: -93.531825 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -11.259 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: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -310.347179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.347179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.439715 (E_RNA) where: Base-Base interactions energy: -198.456 where: short stacking energy: -96.576 Base-Backbone interact. energy: -0.316 local terms energy: -111.668097 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -18.826 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -287.451286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.451286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.452090 (E_RNA) where: Base-Base interactions energy: -184.203 where: short stacking energy: -98.747 Base-Backbone interact. energy: -0.202 local terms energy: -103.046901 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -22.918 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: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -246.759842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.759842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.759842 (E_RNA) where: Base-Base interactions energy: -158.919 where: short stacking energy: -74.364 Base-Backbone interact. energy: -0.248 local terms energy: -87.592445 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -8.030 Dist. restrs. and SS energy: 0.000 (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: 315 Temperature: 0.900000 Total energy: -468.222586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.222586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.235208 (E_RNA) where: Base-Base interactions energy: -312.689 where: short stacking energy: -152.886 Base-Backbone interact. energy: -0.164 local terms energy: -155.382319 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -43.174 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -455.311284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.311284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.394957 (E_RNA) where: Base-Base interactions energy: -297.276 where: short stacking energy: -134.575 Base-Backbone interact. energy: -0.425 local terms energy: -157.693710 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -41.241 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -431.686035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.686035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.814320 (E_RNA) where: Base-Base interactions energy: -293.272 where: short stacking energy: -139.301 Base-Backbone interact. energy: -0.809 local terms energy: -137.733392 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -43.284 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: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -423.764866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.764866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.337624 (E_RNA) where: Base-Base interactions energy: -291.504 where: short stacking energy: -134.252 Base-Backbone interact. energy: -0.546 local terms energy: -132.288038 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -404.764370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.764370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.934369 (E_RNA) where: Base-Base interactions energy: -274.101 where: short stacking energy: -133.060 Base-Backbone interact. energy: -0.674 local terms energy: -130.159170 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -35.247 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: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -382.805442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.805442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.910882 (E_RNA) where: Base-Base interactions energy: -263.693 where: short stacking energy: -124.689 Base-Backbone interact. energy: -0.077 local terms energy: -119.140591 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -13.055 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -270.267471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.267471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.267471 (E_RNA) where: Base-Base interactions energy: -156.167 where: short stacking energy: -75.088 Base-Backbone interact. energy: -0.425 local terms energy: -113.675976 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -15.132 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: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -280.030394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.030394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.042575 (E_RNA) where: Base-Base interactions energy: -184.902 where: short stacking energy: -85.916 Base-Backbone interact. energy: -0.664 local terms energy: -94.476663 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -14.771 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: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -283.793794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.793794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.822594 (E_RNA) where: Base-Base interactions energy: -183.581 where: short stacking energy: -86.812 Base-Backbone interact. energy: 2.448 local terms energy: -102.689520 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -21.092 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -230.876543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.876543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.914623 (E_RNA) where: Base-Base interactions energy: -149.151 where: short stacking energy: -57.406 Base-Backbone interact. energy: -0.040 local terms energy: -81.724181 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -3.774 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: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -462.297937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.297937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.303476 (E_RNA) where: Base-Base interactions energy: -319.164 where: short stacking energy: -143.724 Base-Backbone interact. energy: -0.656 local terms energy: -142.483665 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -41.220 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: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -460.791536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.791536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.835303 (E_RNA) where: Base-Base interactions energy: -311.935 where: short stacking energy: -146.247 Base-Backbone interact. energy: -0.011 local terms energy: -148.888995 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -43.667 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: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -439.388832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.388832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.523443 (E_RNA) where: Base-Base interactions energy: -298.875 where: short stacking energy: -140.810 Base-Backbone interact. energy: -0.745 local terms energy: -139.903350 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -40.026 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: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -414.397800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.397800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.518349 (E_RNA) where: Base-Base interactions energy: -278.762 where: short stacking energy: -131.339 Base-Backbone interact. energy: -0.648 local terms energy: -135.108568 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -406.144712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.144712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.231890 (E_RNA) where: Base-Base interactions energy: -273.657 where: short stacking energy: -129.146 Base-Backbone interact. energy: 1.024 local terms energy: -133.599626 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -392.609448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.609448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.819450 (E_RNA) where: Base-Base interactions energy: -262.606 where: short stacking energy: -115.611 Base-Backbone interact. energy: -0.180 local terms energy: -130.033041 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -266.339046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.339046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.390624 (E_RNA) where: Base-Base interactions energy: -157.972 where: short stacking energy: -89.505 Base-Backbone interact. energy: -0.193 local terms energy: -108.226143 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -21.550 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: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -257.152938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.152938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.237887 (E_RNA) where: Base-Base interactions energy: -155.502 where: short stacking energy: -82.419 Base-Backbone interact. energy: 0.183 local terms energy: -101.918449 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -18.102 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -308.992524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.992524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.052409 (E_RNA) where: Base-Base interactions energy: -190.988 where: short stacking energy: -92.651 Base-Backbone interact. energy: -0.217 local terms energy: -117.848204 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -20.854 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: 316 Temperature: 1.350000 Total energy: -231.533243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.533243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.792163 (E_RNA) where: Base-Base interactions energy: -145.701 where: short stacking energy: -74.517 Base-Backbone interact. energy: 0.634 local terms energy: -86.725750 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -10.146 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -468.343945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.343945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.390977 (E_RNA) where: Base-Base interactions energy: -318.296 where: short stacking energy: -153.542 Base-Backbone interact. energy: -0.903 local terms energy: -149.192774 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -46.806 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: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -455.407103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.407103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.453032 (E_RNA) where: Base-Base interactions energy: -308.988 where: short stacking energy: -142.010 Base-Backbone interact. energy: -1.042 local terms energy: -145.423002 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -437.573363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.573363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.771621 (E_RNA) where: Base-Base interactions energy: -289.724 where: short stacking energy: -135.069 Base-Backbone interact. energy: -0.707 local terms energy: -147.339908 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -419.422424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.422424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.467466 (E_RNA) where: Base-Base interactions energy: -294.216 where: short stacking energy: -110.867 Base-Backbone interact. energy: -0.778 local terms energy: -124.473886 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -31.475 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: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -393.472754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.472754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.564895 (E_RNA) where: Base-Base interactions energy: -262.318 where: short stacking energy: -121.318 Base-Backbone interact. energy: -0.260 local terms energy: -130.987261 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -29.160 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: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -347.141481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.141481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.257505 (E_RNA) where: Base-Base interactions energy: -229.692 where: short stacking energy: -115.481 Base-Backbone interact. energy: -0.403 local terms energy: -117.162353 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -31.017 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -260.667624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.667624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.674127 (E_RNA) where: Base-Base interactions energy: -158.186 where: short stacking energy: -83.179 Base-Backbone interact. energy: -0.240 local terms energy: -102.248189 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -16.465 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: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -306.066450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.066450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.249609 (E_RNA) where: Base-Base interactions energy: -203.309 where: short stacking energy: -96.509 Base-Backbone interact. energy: -0.853 local terms energy: -102.087514 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -21.321 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: 317 Temperature: 1.300000 Total energy: -251.194991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.194991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.366322 (E_RNA) where: Base-Base interactions energy: -149.769 where: short stacking energy: -81.651 Base-Backbone interact. energy: -2.134 local terms energy: -99.463564 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -14.079 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -237.960841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.960841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.211162 (E_RNA) where: Base-Base interactions energy: -144.715 where: short stacking energy: -73.179 Base-Backbone interact. energy: -1.829 local terms energy: -91.667628 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -15.190 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: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -472.153634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.153634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.165933 (E_RNA) where: Base-Base interactions energy: -326.367 where: short stacking energy: -156.319 Base-Backbone interact. energy: -0.332 local terms energy: -145.466523 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -43.958 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: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -456.003441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.003441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.070929 (E_RNA) where: Base-Base interactions energy: -310.547 where: short stacking energy: -147.516 Base-Backbone interact. energy: -0.695 local terms energy: -144.829102 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -44.593 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: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -416.630538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.630538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.702281 (E_RNA) where: Base-Base interactions energy: -290.876 where: short stacking energy: -125.366 Base-Backbone interact. energy: -0.732 local terms energy: -125.094128 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -31.964 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: 318 Temperature: 1.050000 Total energy: -419.340649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.340649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.425653 (E_RNA) where: Base-Base interactions energy: -280.821 where: short stacking energy: -125.547 Base-Backbone interact. energy: -1.220 local terms energy: -137.384623 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -376.671415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.671415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.685770 (E_RNA) where: Base-Base interactions energy: -245.665 where: short stacking energy: -119.555 Base-Backbone interact. energy: -0.425 local terms energy: -130.595574 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -31.987 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: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -390.786105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.786105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.818714 (E_RNA) where: Base-Base interactions energy: -275.133 where: short stacking energy: -117.066 Base-Backbone interact. energy: 0.315 local terms energy: -116.000565 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -33.290 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: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -334.584266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.584266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.794156 (E_RNA) where: Base-Base interactions energy: -212.125 where: short stacking energy: -87.577 Base-Backbone interact. energy: -0.387 local terms energy: -122.281538 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -23.192 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: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -265.516629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.516629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.524173 (E_RNA) where: Base-Base interactions energy: -165.791 where: short stacking energy: -78.472 Base-Backbone interact. energy: -0.458 local terms energy: -99.275118 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -12.492 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -267.465114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.465114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.515274 (E_RNA) where: Base-Base interactions energy: -166.916 where: short stacking energy: -83.655 Base-Backbone interact. energy: 0.643 local terms energy: -101.242518 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -13.771 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: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -240.318827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.318827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.492031 (E_RNA) where: Base-Base interactions energy: -154.002 where: short stacking energy: -70.666 Base-Backbone interact. energy: 4.392 local terms energy: -90.881896 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -14.328 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -458.286138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.286138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.351359 (E_RNA) where: Base-Base interactions energy: -308.070 where: short stacking energy: -153.037 Base-Backbone interact. energy: -0.583 local terms energy: -149.698101 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -450.844061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.844061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.867184 (E_RNA) where: Base-Base interactions energy: -304.880 where: short stacking energy: -151.024 Base-Backbone interact. energy: -0.602 local terms energy: -145.385371 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -43.343 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: 3, replica: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -409.203373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.203373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.203373 (E_RNA) where: Base-Base interactions energy: -278.475 where: short stacking energy: -127.836 Base-Backbone interact. energy: -0.107 local terms energy: -130.621477 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -33.312 Dist. restrs. and SS energy: 0.000 (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: 319 Temperature: 1.050000 Total energy: -419.099551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.099551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.195684 (E_RNA) where: Base-Base interactions energy: -281.998 where: short stacking energy: -129.862 Base-Backbone interact. energy: 0.630 local terms energy: -137.828092 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -33.127 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -366.363698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.363698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.486445 (E_RNA) where: Base-Base interactions energy: -229.949 where: short stacking energy: -119.269 Base-Backbone interact. energy: -0.053 local terms energy: -136.484879 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -30.091 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -390.902205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.902205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.902205 (E_RNA) where: Base-Base interactions energy: -270.003 where: short stacking energy: -122.154 Base-Backbone interact. energy: -0.007 local terms energy: -120.892868 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -35.147 Dist. restrs. and SS energy: 0.000 (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: 319 Temperature: 1.200000 Total energy: -319.978058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.978058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.018846 (E_RNA) where: Base-Base interactions energy: -204.656 where: short stacking energy: -103.805 Base-Backbone interact. energy: 1.419 local terms energy: -116.782056 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -27.891 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: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -282.622838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.622838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.677046 (E_RNA) where: Base-Base interactions energy: -169.289 where: short stacking energy: -88.414 Base-Backbone interact. energy: -0.517 local terms energy: -112.871390 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -21.268 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -259.589023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.589023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.843318 (E_RNA) where: Base-Base interactions energy: -166.381 where: short stacking energy: -88.974 Base-Backbone interact. energy: -0.741 local terms energy: -92.721329 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -20.700 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: 319 Temperature: 1.350000 Total energy: -260.846362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.846362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.977698 (E_RNA) where: Base-Base interactions energy: -160.630 where: short stacking energy: -82.206 Base-Backbone interact. energy: -0.392 local terms energy: -99.955570 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -18.476 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: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -467.956124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.956124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.969028 (E_RNA) where: Base-Base interactions energy: -319.279 where: short stacking energy: -146.465 Base-Backbone interact. energy: -0.049 local terms energy: -148.640414 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -42.376 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -439.864568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.864568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.923354 (E_RNA) where: Base-Base interactions energy: -293.340 where: short stacking energy: -136.615 Base-Backbone interact. energy: 1.290 local terms energy: -147.874015 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -426.565658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.565658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.639358 (E_RNA) where: Base-Base interactions energy: -285.515 where: short stacking energy: -129.350 Base-Backbone interact. energy: -0.930 local terms energy: -140.194381 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -32.537 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: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -417.868687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.868687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.868687 (E_RNA) where: Base-Base interactions energy: -281.090 where: short stacking energy: -132.836 Base-Backbone interact. energy: -0.852 local terms energy: -135.926047 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: 0.000 (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: 320 Temperature: 1.100000 Total energy: -408.264085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.264085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.459735 (E_RNA) where: Base-Base interactions energy: -279.705 where: short stacking energy: -122.885 Base-Backbone interact. energy: 0.735 local terms energy: -129.489197 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -365.834455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.834455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.966644 (E_RNA) where: Base-Base interactions energy: -242.780 where: short stacking energy: -110.145 Base-Backbone interact. energy: -0.272 local terms energy: -122.914947 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -31.020 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -296.654474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.654474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.654474 (E_RNA) where: Base-Base interactions energy: -191.842 where: short stacking energy: -91.523 Base-Backbone interact. energy: -0.150 local terms energy: -104.662343 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -18.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -241.936446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.936446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.096778 (E_RNA) where: Base-Base interactions energy: -151.273 where: short stacking energy: -71.016 Base-Backbone interact. energy: -0.664 local terms energy: -90.159821 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -8.231 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -247.782107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.782107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.864625 (E_RNA) where: Base-Base interactions energy: -163.182 where: short stacking energy: -89.064 Base-Backbone interact. energy: 2.452 local terms energy: -87.135148 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -4.528 tors. eta vs tors. theta energy: -18.472 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: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -255.967770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.967770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.133948 (E_RNA) where: Base-Base interactions energy: -163.985 where: short stacking energy: -94.299 Base-Backbone interact. energy: -0.245 local terms energy: -91.904279 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -22.661 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -462.636528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.636528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.670168 (E_RNA) where: Base-Base interactions energy: -316.896 where: short stacking energy: -149.846 Base-Backbone interact. energy: -0.241 local terms energy: -145.533372 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -439.930424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.930424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.967562 (E_RNA) where: Base-Base interactions energy: -290.956 where: short stacking energy: -142.084 Base-Backbone interact. energy: -0.439 local terms energy: -148.572869 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -41.492 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: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -433.504672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.504672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.636543 (E_RNA) where: Base-Base interactions energy: -283.302 where: short stacking energy: -136.942 Base-Backbone interact. energy: -0.385 local terms energy: -149.948903 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -42.253 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -413.512684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.512684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.528980 (E_RNA) where: Base-Base interactions energy: -279.046 where: short stacking energy: -134.522 Base-Backbone interact. energy: -0.521 local terms energy: -133.961714 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -411.492817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.492817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.492817 (E_RNA) where: Base-Base interactions energy: -280.315 where: short stacking energy: -128.310 Base-Backbone interact. energy: -0.010 local terms energy: -131.167837 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -352.092842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.092842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.109887 (E_RNA) where: Base-Base interactions energy: -237.074 where: short stacking energy: -119.633 Base-Backbone interact. energy: -0.476 local terms energy: -114.560189 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -29.974 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -281.093032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.093032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.156890 (E_RNA) where: Base-Base interactions energy: -178.313 where: short stacking energy: -90.332 Base-Backbone interact. energy: 0.032 local terms energy: -102.876060 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -20.725 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: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -246.948923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.948923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.056143 (E_RNA) where: Base-Base interactions energy: -152.690 where: short stacking energy: -72.447 Base-Backbone interact. energy: 1.234 local terms energy: -95.600832 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -6.170 tors. eta vs tors. theta energy: -11.977 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: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -253.720246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.720246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.814302 (E_RNA) where: Base-Base interactions energy: -145.857 where: short stacking energy: -72.970 Base-Backbone interact. energy: -0.245 local terms energy: -107.712153 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -13.019 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: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -253.013059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.013059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.026581 (E_RNA) where: Base-Base interactions energy: -150.593 where: short stacking energy: -71.197 Base-Backbone interact. energy: -0.642 local terms energy: -101.791352 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -7.198 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: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -460.416300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.416300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.431577 (E_RNA) where: Base-Base interactions energy: -313.050 where: short stacking energy: -152.770 Base-Backbone interact. energy: -0.170 local terms energy: -147.211182 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -43.257 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: 322 Temperature: 0.950000 Total energy: -439.314131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.314131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.497953 (E_RNA) where: Base-Base interactions energy: -290.312 where: short stacking energy: -134.634 Base-Backbone interact. energy: 0.558 local terms energy: -149.743881 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -38.112 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: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -423.473481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.473481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.529643 (E_RNA) where: Base-Base interactions energy: -285.774 where: short stacking energy: -125.328 Base-Backbone interact. energy: -0.308 local terms energy: -137.447791 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -40.602 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: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -427.809428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.809428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.814056 (E_RNA) where: Base-Base interactions energy: -279.503 where: short stacking energy: -131.452 Base-Backbone interact. energy: 0.306 local terms energy: -148.616836 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -41.300 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: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -403.222365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.222365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.458688 (E_RNA) where: Base-Base interactions energy: -281.248 where: short stacking energy: -113.606 Base-Backbone interact. energy: -0.894 local terms energy: -121.316926 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -374.614449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.614449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.640224 (E_RNA) where: Base-Base interactions energy: -265.345 where: short stacking energy: -111.856 Base-Backbone interact. energy: -0.628 local terms energy: -108.667101 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -27.361 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: 322 Temperature: 1.200000 Total energy: -268.426132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.426132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.477490 (E_RNA) where: Base-Base interactions energy: -159.383 where: short stacking energy: -94.144 Base-Backbone interact. energy: 0.541 local terms energy: -109.635888 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -17.103 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: 322 Temperature: 1.250000 Total energy: -271.865485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.865485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.926499 (E_RNA) where: Base-Base interactions energy: -169.835 where: short stacking energy: -90.221 Base-Backbone interact. energy: -0.386 local terms energy: -101.705364 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -20.438 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: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -252.433826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.433826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.555128 (E_RNA) where: Base-Base interactions energy: -146.893 where: short stacking energy: -74.522 Base-Backbone interact. energy: -2.011 local terms energy: -103.651222 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -14.861 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: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -251.703620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.703620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.900287 (E_RNA) where: Base-Base interactions energy: -165.599 where: short stacking energy: -92.762 Base-Backbone interact. energy: -0.805 local terms energy: -85.497178 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -11.932 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -459.579950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.579950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.644646 (E_RNA) where: Base-Base interactions energy: -307.008 where: short stacking energy: -145.230 Base-Backbone interact. energy: -0.048 local terms energy: -152.588031 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -44.414 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: 323 Temperature: 0.950000 Total energy: -441.587730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.587730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.587730 (E_RNA) where: Base-Base interactions energy: -291.951 where: short stacking energy: -124.650 Base-Backbone interact. energy: 0.233 local terms energy: -149.870362 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 0.000 (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: 323 Temperature: 1.000000 Total energy: -446.820534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.820534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.871257 (E_RNA) where: Base-Base interactions energy: -310.993 where: short stacking energy: -139.142 Base-Backbone interact. energy: -0.005 local terms energy: -135.873081 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -39.870 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: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -446.586292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.586292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.815623 (E_RNA) where: Base-Base interactions energy: -297.896 where: short stacking energy: -134.228 Base-Backbone interact. energy: -0.533 local terms energy: -148.386515 where: bonds (distance) C4'-P energy: -32.422 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -44.245 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: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -411.104802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.104802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.208521 (E_RNA) where: Base-Base interactions energy: -272.187 where: short stacking energy: -127.380 Base-Backbone interact. energy: -0.073 local terms energy: -138.947712 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -37.217 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -367.808806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.808806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.862184 (E_RNA) where: Base-Base interactions energy: -245.678 where: short stacking energy: -122.364 Base-Backbone interact. energy: -0.652 local terms energy: -121.532125 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -30.967 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: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -257.757972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.757972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.790087 (E_RNA) where: Base-Base interactions energy: -171.678 where: short stacking energy: -82.543 Base-Backbone interact. energy: 3.590 local terms energy: -89.702613 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -13.033 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: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -241.172515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.172515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.184503 (E_RNA) where: Base-Base interactions energy: -145.971 where: short stacking energy: -69.538 Base-Backbone interact. energy: -0.317 local terms energy: -94.895959 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -11.667 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: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -242.396902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.396902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.741438 (E_RNA) where: Base-Base interactions energy: -152.086 where: short stacking energy: -66.361 Base-Backbone interact. energy: -0.461 local terms energy: -90.194646 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -8.978 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -264.020950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.020950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.035517 (E_RNA) where: Base-Base interactions energy: -173.975 where: short stacking energy: -84.971 Base-Backbone interact. energy: 1.773 local terms energy: -91.833989 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -13.059 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: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -453.912211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.912211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.098129 (E_RNA) where: Base-Base interactions energy: -305.447 where: short stacking energy: -153.886 Base-Backbone interact. energy: -0.004 local terms energy: -148.647061 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -44.666 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: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -444.593689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.593689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.593689 (E_RNA) where: Base-Base interactions energy: -298.225 where: short stacking energy: -134.347 Base-Backbone interact. energy: 0.057 local terms energy: -146.425625 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -44.145 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: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -439.787698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.787698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.860997 (E_RNA) where: Base-Base interactions energy: -291.920 where: short stacking energy: -134.910 Base-Backbone interact. energy: -0.067 local terms energy: -147.873875 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -41.688 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -438.689710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.689710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.132825 (E_RNA) where: Base-Base interactions energy: -295.767 where: short stacking energy: -135.155 Base-Backbone interact. energy: -0.225 local terms energy: -143.140692 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -409.996178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.996178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.166467 (E_RNA) where: Base-Base interactions energy: -277.722 where: short stacking energy: -120.064 Base-Backbone interact. energy: -0.193 local terms energy: -132.251056 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -39.803 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: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -376.581010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.581010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.587940 (E_RNA) where: Base-Base interactions energy: -251.353 where: short stacking energy: -107.619 Base-Backbone interact. energy: 0.223 local terms energy: -125.457959 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -29.362 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: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -287.813670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.813670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.813670 (E_RNA) where: Base-Base interactions energy: -182.082 where: short stacking energy: -79.884 Base-Backbone interact. energy: -0.453 local terms energy: -105.278407 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -15.660 Dist. restrs. and SS energy: 0.000 (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: 324 Temperature: 1.250000 Total energy: -275.953218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.953218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.164894 (E_RNA) where: Base-Base interactions energy: -173.006 where: short stacking energy: -87.771 Base-Backbone interact. energy: -0.232 local terms energy: -102.927103 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -17.981 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -239.210062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.210062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.387704 (E_RNA) where: Base-Base interactions energy: -157.372 where: short stacking energy: -68.388 Base-Backbone interact. energy: -0.001 local terms energy: -82.014826 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -10.607 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -220.786437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.786437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.957397 (E_RNA) where: Base-Base interactions energy: -142.528 where: short stacking energy: -59.641 Base-Backbone interact. energy: -1.513 local terms energy: -76.916234 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -7.205 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -459.697107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.697107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.713413 (E_RNA) where: Base-Base interactions energy: -305.346 where: short stacking energy: -152.836 Base-Backbone interact. energy: -0.562 local terms energy: -153.804993 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -441.033037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.033037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.040134 (E_RNA) where: Base-Base interactions energy: -300.751 where: short stacking energy: -129.087 Base-Backbone interact. energy: -0.952 local terms energy: -139.337553 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -37.143 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: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -421.177625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.177625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.247371 (E_RNA) where: Base-Base interactions energy: -284.098 where: short stacking energy: -117.661 Base-Backbone interact. energy: -1.373 local terms energy: -135.776173 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -41.891 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: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -444.191952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.191952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.237140 (E_RNA) where: Base-Base interactions energy: -295.786 where: short stacking energy: -145.705 Base-Backbone interact. energy: 1.247 local terms energy: -149.698136 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -43.440 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: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -434.075070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.075070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.093797 (E_RNA) where: Base-Base interactions energy: -295.536 where: short stacking energy: -139.252 Base-Backbone interact. energy: -0.624 local terms energy: -137.933668 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -42.507 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -346.597715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.597715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.718339 (E_RNA) where: Base-Base interactions energy: -230.654 where: short stacking energy: -108.533 Base-Backbone interact. energy: -0.023 local terms energy: -116.040903 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -27.518 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: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -327.352777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.352777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.352777 (E_RNA) where: Base-Base interactions energy: -217.624 where: short stacking energy: -99.991 Base-Backbone interact. energy: -0.628 local terms energy: -109.100101 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -20.902 Dist. restrs. and SS energy: 0.000 (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: 325 Temperature: 1.250000 Total energy: -281.119955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.119955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.312132 (E_RNA) where: Base-Base interactions energy: -184.532 where: short stacking energy: -101.627 Base-Backbone interact. energy: -0.459 local terms energy: -96.321308 where: bonds (distance) C4'-P energy: -10.882 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -19.201 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: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -286.347342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.347342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.351224 (E_RNA) where: Base-Base interactions energy: -186.225 where: short stacking energy: -104.743 Base-Backbone interact. energy: 0.376 local terms energy: -100.502030 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -25.370 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: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -236.569812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.569812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.782941 (E_RNA) where: Base-Base interactions energy: -145.600 where: short stacking energy: -70.360 Base-Backbone interact. energy: -0.225 local terms energy: -90.958008 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -6.766 tors. eta vs tors. theta energy: -11.724 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -459.827004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.827004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.833654 (E_RNA) where: Base-Base interactions energy: -312.686 where: short stacking energy: -149.408 Base-Backbone interact. energy: 0.456 local terms energy: -147.603683 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -42.950 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: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -443.398569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.398569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.520447 (E_RNA) where: Base-Base interactions energy: -303.430 where: short stacking energy: -144.818 Base-Backbone interact. energy: -0.083 local terms energy: -140.007036 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -431.891767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.891767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.119246 (E_RNA) where: Base-Base interactions energy: -291.949 where: short stacking energy: -142.920 Base-Backbone interact. energy: -0.150 local terms energy: -140.020141 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -424.781405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.781405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.809298 (E_RNA) where: Base-Base interactions energy: -305.233 where: short stacking energy: -141.108 Base-Backbone interact. energy: 0.113 local terms energy: -119.689937 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -35.532 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -378.284513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.284513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.354404 (E_RNA) where: Base-Base interactions energy: -257.522 where: short stacking energy: -124.033 Base-Backbone interact. energy: -0.190 local terms energy: -120.641657 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -32.059 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -398.503958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.503958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.585558 (E_RNA) where: Base-Base interactions energy: -270.947 where: short stacking energy: -127.127 Base-Backbone interact. energy: -1.209 local terms energy: -126.429083 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -32.212 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: 326 Temperature: 1.200000 Total energy: -334.657020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.657020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.824005 (E_RNA) where: Base-Base interactions energy: -223.348 where: short stacking energy: -99.399 Base-Backbone interact. energy: -0.238 local terms energy: -111.237717 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -26.523 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: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -280.380681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.380681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.382359 (E_RNA) where: Base-Base interactions energy: -167.687 where: short stacking energy: -84.988 Base-Backbone interact. energy: -0.768 local terms energy: -111.927709 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -19.775 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: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -261.829219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.829219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.071760 (E_RNA) where: Base-Base interactions energy: -167.506 where: short stacking energy: -88.647 Base-Backbone interact. energy: -0.453 local terms energy: -94.112562 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -11.756 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: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -247.798325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.798325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.798325 (E_RNA) where: Base-Base interactions energy: -149.644 where: short stacking energy: -76.352 Base-Backbone interact. energy: -1.303 local terms energy: -96.851890 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -21.426 Dist. restrs. and SS energy: 0.000 (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: -464.940023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.940023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.997140 (E_RNA) where: Base-Base interactions energy: -315.433 where: short stacking energy: -157.280 Base-Backbone interact. energy: 0.152 local terms energy: -149.715885 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -46.891 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: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -458.594878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.594878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.646763 (E_RNA) where: Base-Base interactions energy: -302.876 where: short stacking energy: -142.153 Base-Backbone interact. energy: -0.100 local terms energy: -155.671050 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -47.207 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: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -442.151965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.151965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.161272 (E_RNA) where: Base-Base interactions energy: -308.856 where: short stacking energy: -142.987 Base-Backbone interact. energy: -0.594 local terms energy: -132.711751 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -39.646 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: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -432.033744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.033744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.133574 (E_RNA) where: Base-Base interactions energy: -301.910 where: short stacking energy: -137.266 Base-Backbone interact. energy: 0.007 local terms energy: -130.230638 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -41.012 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: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -368.576611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.576611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.906898 (E_RNA) where: Base-Base interactions energy: -255.892 where: short stacking energy: -104.680 Base-Backbone interact. energy: 0.904 local terms energy: -113.919434 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -25.338 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -403.593368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.593368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.871545 (E_RNA) where: Base-Base interactions energy: -270.931 where: short stacking energy: -118.861 Base-Backbone interact. energy: -0.356 local terms energy: -132.584594 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -307.305673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.305673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.353351 (E_RNA) where: Base-Base interactions energy: -193.603 where: short stacking energy: -86.019 Base-Backbone interact. energy: -0.396 local terms energy: -113.354640 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -21.205 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: 327 Temperature: 1.250000 Total energy: -240.823571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.823571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.926232 (E_RNA) where: Base-Base interactions energy: -141.659 where: short stacking energy: -55.822 Base-Backbone interact. energy: -0.610 local terms energy: -98.656829 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -3.302 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: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -293.655751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.655751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.693037 (E_RNA) where: Base-Base interactions energy: -194.743 where: short stacking energy: -86.063 Base-Backbone interact. energy: -0.524 local terms energy: -98.426196 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -15.434 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -228.045649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.045649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.104597 (E_RNA) where: Base-Base interactions energy: -133.526 where: short stacking energy: -62.922 Base-Backbone interact. energy: -0.134 local terms energy: -94.444409 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -10.095 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: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -462.496634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.496634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.497058 (E_RNA) where: Base-Base interactions energy: -315.826 where: short stacking energy: -152.116 Base-Backbone interact. energy: -0.042 local terms energy: -146.628656 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -43.105 Dist. restrs. and SS energy: 0.000 (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: 328 Temperature: 0.950000 Total energy: -451.937965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.937965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.036728 (E_RNA) where: Base-Base interactions energy: -304.386 where: short stacking energy: -145.630 Base-Backbone interact. energy: -0.222 local terms energy: -147.428402 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -44.786 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: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -449.053667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.053667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.053667 (E_RNA) where: Base-Base interactions energy: -305.052 where: short stacking energy: -138.676 Base-Backbone interact. energy: -0.840 local terms energy: -143.161565 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 0.000 (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: 328 Temperature: 1.050000 Total energy: -439.992687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.992687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.059298 (E_RNA) where: Base-Base interactions energy: -301.297 where: short stacking energy: -145.156 Base-Backbone interact. energy: -0.502 local terms energy: -138.260917 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -40.313 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: 328 Temperature: 1.100000 Total energy: -384.794165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.794165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.794165 (E_RNA) where: Base-Base interactions energy: -256.082 where: short stacking energy: -122.141 Base-Backbone interact. energy: -0.370 local terms energy: -128.342207 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -31.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -345.171202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.171202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.440499 (E_RNA) where: Base-Base interactions energy: -231.214 where: short stacking energy: -109.737 Base-Backbone interact. energy: -0.892 local terms energy: -113.334656 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -24.009 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -267.599893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.599893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.697382 (E_RNA) where: Base-Base interactions energy: -162.744 where: short stacking energy: -72.390 Base-Backbone interact. energy: -0.790 local terms energy: -104.164119 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -10.515 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: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -263.839670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.839670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.190476 (E_RNA) where: Base-Base interactions energy: -166.850 where: short stacking energy: -93.470 Base-Backbone interact. energy: 1.324 local terms energy: -98.664252 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -18.537 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -245.431999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.431999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.475882 (E_RNA) where: Base-Base interactions energy: -150.957 where: short stacking energy: -77.841 Base-Backbone interact. energy: -0.693 local terms energy: -93.825296 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -16.675 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: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -279.622430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.622430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.710268 (E_RNA) where: Base-Base interactions energy: -172.409 where: short stacking energy: -80.336 Base-Backbone interact. energy: -0.777 local terms energy: -106.524542 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -17.664 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: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -466.678253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.678253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.874856 (E_RNA) where: Base-Base interactions energy: -322.909 where: short stacking energy: -145.655 Base-Backbone interact. energy: -0.254 local terms energy: -143.711665 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -43.563 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: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -442.516781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.516781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.537305 (E_RNA) where: Base-Base interactions energy: -300.065 where: short stacking energy: -139.110 Base-Backbone interact. energy: 1.651 local terms energy: -144.123416 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -42.856 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: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -438.346667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.346667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.440628 (E_RNA) where: Base-Base interactions energy: -290.090 where: short stacking energy: -134.895 Base-Backbone interact. energy: -0.002 local terms energy: -148.349192 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -45.201 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: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -418.405426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.405426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.499108 (E_RNA) where: Base-Base interactions energy: -299.001 where: short stacking energy: -149.720 Base-Backbone interact. energy: -0.061 local terms energy: -119.436415 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -38.088 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: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -399.830674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.830674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.876616 (E_RNA) where: Base-Base interactions energy: -266.678 where: short stacking energy: -115.228 Base-Backbone interact. energy: -0.102 local terms energy: -133.096413 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -34.014 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: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -368.658896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.658896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.719520 (E_RNA) where: Base-Base interactions energy: -245.509 where: short stacking energy: -106.375 Base-Backbone interact. energy: -0.165 local terms energy: -123.045659 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -28.070 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: 329 Temperature: 1.200000 Total energy: -280.979184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.979184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.144851 (E_RNA) where: Base-Base interactions energy: -176.350 where: short stacking energy: -102.329 Base-Backbone interact. energy: -0.775 local terms energy: -104.019407 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -22.097 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -266.359520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.359520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.501776 (E_RNA) where: Base-Base interactions energy: -172.632 where: short stacking energy: -69.786 Base-Backbone interact. energy: -1.161 local terms energy: -92.709182 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -10.335 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: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -253.011753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.011753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.146407 (E_RNA) where: Base-Base interactions energy: -150.053 where: short stacking energy: -71.593 Base-Backbone interact. energy: 0.177 local terms energy: -103.270473 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -14.940 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: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -261.063431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.063431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.134078 (E_RNA) where: Base-Base interactions energy: -157.820 where: short stacking energy: -76.688 Base-Backbone interact. energy: 1.484 local terms energy: -104.798366 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -17.546 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -463.032248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.032248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.131549 (E_RNA) where: Base-Base interactions energy: -310.316 where: short stacking energy: -145.736 Base-Backbone interact. energy: -0.002 local terms energy: -152.813056 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -44.049 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -448.872957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.872957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.941541 (E_RNA) where: Base-Base interactions energy: -311.843 where: short stacking energy: -141.296 Base-Backbone interact. energy: -0.410 local terms energy: -136.688152 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -38.596 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: 330 Temperature: 1.000000 Total energy: -435.643571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.643571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.036653 (E_RNA) where: Base-Base interactions energy: -300.680 where: short stacking energy: -127.084 Base-Backbone interact. energy: -1.264 local terms energy: -134.092913 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -36.473 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: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -421.572579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.572579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.572579 (E_RNA) where: Base-Base interactions energy: -287.397 where: short stacking energy: -125.348 Base-Backbone interact. energy: -0.037 local terms energy: -134.138961 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -35.421 Dist. restrs. and SS energy: 0.000 (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: 330 Temperature: 1.100000 Total energy: -409.029224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.029224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.078532 (E_RNA) where: Base-Base interactions energy: -277.452 where: short stacking energy: -126.328 Base-Backbone interact. energy: -0.004 local terms energy: -131.622678 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -31.231 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: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -399.638010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.638010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.070475 (E_RNA) where: Base-Base interactions energy: -273.883 where: short stacking energy: -134.334 Base-Backbone interact. energy: -0.101 local terms energy: -126.086371 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -272.140032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.140032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.185872 (E_RNA) where: Base-Base interactions energy: -163.756 where: short stacking energy: -81.293 Base-Backbone interact. energy: -0.370 local terms energy: -108.060737 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -20.515 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -301.274421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.274421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.462624 (E_RNA) where: Base-Base interactions energy: -209.436 where: short stacking energy: -101.798 Base-Backbone interact. energy: 0.927 local terms energy: -92.953768 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -21.936 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: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -268.102854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.102854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.122111 (E_RNA) where: Base-Base interactions energy: -163.469 where: short stacking energy: -78.528 Base-Backbone interact. energy: -0.150 local terms energy: -104.502894 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -14.652 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: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -247.848561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.848561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.882468 (E_RNA) where: Base-Base interactions energy: -154.721 where: short stacking energy: -68.724 Base-Backbone interact. energy: -0.853 local terms energy: -92.308319 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -7.703 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -454.273521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.273521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.327680 (E_RNA) where: Base-Base interactions energy: -314.791 where: short stacking energy: -139.411 Base-Backbone interact. energy: 0.594 local terms energy: -140.130726 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -42.603 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: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -449.980764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.980764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.172492 (E_RNA) where: Base-Base interactions energy: -293.111 where: short stacking energy: -139.597 Base-Backbone interact. energy: -0.072 local terms energy: -156.989381 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -427.482660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.482660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.599900 (E_RNA) where: Base-Base interactions energy: -300.344 where: short stacking energy: -133.119 Base-Backbone interact. energy: -0.062 local terms energy: -127.194027 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -37.025 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: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -436.301675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.301675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.399494 (E_RNA) where: Base-Base interactions energy: -297.573 where: short stacking energy: -136.281 Base-Backbone interact. energy: -0.542 local terms energy: -138.284561 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -410.966672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.966672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.060126 (E_RNA) where: Base-Base interactions energy: -277.734 where: short stacking energy: -133.082 Base-Backbone interact. energy: -0.686 local terms energy: -132.641089 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -401.123381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.123381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.183417 (E_RNA) where: Base-Base interactions energy: -278.453 where: short stacking energy: -128.145 Base-Backbone interact. energy: -0.428 local terms energy: -122.302023 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -36.163 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: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -265.807853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.807853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.826949 (E_RNA) where: Base-Base interactions energy: -155.682 where: short stacking energy: -87.604 Base-Backbone interact. energy: -0.745 local terms energy: -109.399463 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -18.625 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: 331 Temperature: 1.250000 Total energy: -296.501640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.501640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.637561 (E_RNA) where: Base-Base interactions energy: -178.488 where: short stacking energy: -78.966 Base-Backbone interact. energy: -0.081 local terms energy: -118.068509 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -25.062 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: 331 Temperature: 1.300000 Total energy: -264.826633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.826633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.042943 (E_RNA) where: Base-Base interactions energy: -165.001 where: short stacking energy: -83.637 Base-Backbone interact. energy: -0.419 local terms energy: -99.623032 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -15.235 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -232.971479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.971479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.111290 (E_RNA) where: Base-Base interactions energy: -135.417 where: short stacking energy: -59.687 Base-Backbone interact. energy: -0.517 local terms energy: -97.177398 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -16.680 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -463.485913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.485913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.717716 (E_RNA) where: Base-Base interactions energy: -312.945 where: short stacking energy: -144.814 Base-Backbone interact. energy: -0.210 local terms energy: -150.562564 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -43.109 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: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -453.050287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.050287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.223786 (E_RNA) where: Base-Base interactions energy: -303.965 where: short stacking energy: -147.013 Base-Backbone interact. energy: -0.522 local terms energy: -148.737388 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -448.111113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.111113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.186298 (E_RNA) where: Base-Base interactions energy: -304.498 where: short stacking energy: -136.417 Base-Backbone interact. energy: 2.357 local terms energy: -146.045922 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -42.314 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -418.309275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.309275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.353906 (E_RNA) where: Base-Base interactions energy: -294.737 where: short stacking energy: -130.455 Base-Backbone interact. energy: 1.169 local terms energy: -124.786495 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -36.396 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: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -414.056279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.056279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.586009 (E_RNA) where: Base-Base interactions energy: -266.696 where: short stacking energy: -120.216 Base-Backbone interact. energy: -0.799 local terms energy: -147.091180 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -362.289231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.289231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.289231 (E_RNA) where: Base-Base interactions energy: -237.568 where: short stacking energy: -103.836 Base-Backbone interact. energy: -0.366 local terms energy: -124.355482 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -26.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -301.133595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.133595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.245229 (E_RNA) where: Base-Base interactions energy: -192.243 where: short stacking energy: -91.132 Base-Backbone interact. energy: -0.275 local terms energy: -108.726845 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -18.291 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: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -266.476742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.476742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.535515 (E_RNA) where: Base-Base interactions energy: -162.837 where: short stacking energy: -94.115 Base-Backbone interact. energy: -0.902 local terms energy: -102.796131 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -25.327 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: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -285.480099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.480099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.987180 (E_RNA) where: Base-Base interactions energy: -197.865 where: short stacking energy: -86.867 Base-Backbone interact. energy: 0.282 local terms energy: -88.403632 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -22.289 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: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -224.838498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.838498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.838498 (E_RNA) where: Base-Base interactions energy: -135.206 where: short stacking energy: -56.739 Base-Backbone interact. energy: -0.164 local terms energy: -89.469035 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -7.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -454.557297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.557297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.732069 (E_RNA) where: Base-Base interactions energy: -307.206 where: short stacking energy: -139.096 Base-Backbone interact. energy: -0.145 local terms energy: -147.380551 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -439.261857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.261857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.482468 (E_RNA) where: Base-Base interactions energy: -292.503 where: short stacking energy: -144.391 Base-Backbone interact. energy: -0.012 local terms energy: -146.966804 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -42.796 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: 333 Temperature: 1.000000 Total energy: -443.301316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.301316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.364650 (E_RNA) where: Base-Base interactions energy: -300.752 where: short stacking energy: -148.286 Base-Backbone interact. energy: -0.252 local terms energy: -142.361361 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -44.339 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: 333 Temperature: 1.050000 Total energy: -416.141982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.141982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.156606 (E_RNA) where: Base-Base interactions energy: -289.546 where: short stacking energy: -124.280 Base-Backbone interact. energy: -1.207 local terms energy: -125.403624 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -33.754 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: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -408.317458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.317458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.547005 (E_RNA) where: Base-Base interactions energy: -274.602 where: short stacking energy: -134.604 Base-Backbone interact. energy: -0.541 local terms energy: -133.403666 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -357.019168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.019168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.020142 (E_RNA) where: Base-Base interactions energy: -238.360 where: short stacking energy: -112.698 Base-Backbone interact. energy: -0.429 local terms energy: -118.230748 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -27.452 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -342.749092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.749092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.749092 (E_RNA) where: Base-Base interactions energy: -222.720 where: short stacking energy: -102.224 Base-Backbone interact. energy: 0.501 local terms energy: -120.530047 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -25.042 Dist. restrs. and SS energy: 0.000 (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: 333 Temperature: 1.250000 Total energy: -326.539548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.539548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.730801 (E_RNA) where: Base-Base interactions energy: -215.695 where: short stacking energy: -102.566 Base-Backbone interact. energy: -0.627 local terms energy: -110.409083 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -23.352 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: 333 Temperature: 1.300000 Total energy: -254.989755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.989755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.019957 (E_RNA) where: Base-Base interactions energy: -172.033 where: short stacking energy: -93.950 Base-Backbone interact. energy: -0.164 local terms energy: -82.822420 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -13.478 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -15.417 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: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -233.761957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.761957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.828942 (E_RNA) where: Base-Base interactions energy: -143.436 where: short stacking energy: -63.515 Base-Backbone interact. energy: -1.345 local terms energy: -89.047962 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -7.125 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: 334 Temperature: 0.900000 Total energy: -452.946767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.946767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.141572 (E_RNA) where: Base-Base interactions energy: -311.867 where: short stacking energy: -142.833 Base-Backbone interact. energy: -0.261 local terms energy: -141.013204 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -456.870032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.870032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.870032 (E_RNA) where: Base-Base interactions energy: -312.269 where: short stacking energy: -146.935 Base-Backbone interact. energy: -0.168 local terms energy: -144.432834 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 0.000 (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: 334 Temperature: 1.000000 Total energy: -410.203315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.203315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.239381 (E_RNA) where: Base-Base interactions energy: -279.283 where: short stacking energy: -127.542 Base-Backbone interact. energy: -0.641 local terms energy: -130.315056 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -429.945723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.945723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.054946 (E_RNA) where: Base-Base interactions energy: -284.747 where: short stacking energy: -131.843 Base-Backbone interact. energy: -0.182 local terms energy: -145.125635 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -405.937890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.937890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.942541 (E_RNA) where: Base-Base interactions energy: -286.510 where: short stacking energy: -135.389 Base-Backbone interact. energy: -0.039 local terms energy: -119.393199 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -41.171 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: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -389.836495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.836495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.937954 (E_RNA) where: Base-Base interactions energy: -272.475 where: short stacking energy: -120.773 Base-Backbone interact. energy: 0.896 local terms energy: -118.358985 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -32.010 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: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -352.053349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.053349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.170341 (E_RNA) where: Base-Base interactions energy: -243.646 where: short stacking energy: -108.526 Base-Backbone interact. energy: -0.096 local terms energy: -108.428300 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: -27.961 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: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -341.924134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.924134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.990375 (E_RNA) where: Base-Base interactions energy: -223.169 where: short stacking energy: -104.744 Base-Backbone interact. energy: 0.545 local terms energy: -119.365481 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -27.630 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: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -248.188669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.188669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.224546 (E_RNA) where: Base-Base interactions energy: -142.263 where: short stacking energy: -73.401 Base-Backbone interact. energy: -0.027 local terms energy: -105.934536 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -14.546 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: 334 Temperature: 1.350000 Total energy: -245.935769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.935769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.107373 (E_RNA) where: Base-Base interactions energy: -143.093 where: short stacking energy: -62.593 Base-Backbone interact. energy: -0.486 local terms energy: -102.527531 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -9.714 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: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -458.629397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.629397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.835405 (E_RNA) where: Base-Base interactions energy: -323.075 where: short stacking energy: -144.106 Base-Backbone interact. energy: -0.460 local terms energy: -135.301197 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -40.686 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: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -446.620063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.620063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.676117 (E_RNA) where: Base-Base interactions energy: -304.807 where: short stacking energy: -134.939 Base-Backbone interact. energy: -0.576 local terms energy: -141.293625 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -40.049 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -414.644756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.644756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.876128 (E_RNA) where: Base-Base interactions energy: -289.107 where: short stacking energy: -122.104 Base-Backbone interact. energy: -0.174 local terms energy: -125.595366 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -428.927665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.927665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.015829 (E_RNA) where: Base-Base interactions energy: -289.488 where: short stacking energy: -123.391 Base-Backbone interact. energy: -0.252 local terms energy: -139.275965 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -33.361 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -404.511556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.511556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.035948 (E_RNA) where: Base-Base interactions energy: -269.364 where: short stacking energy: -124.492 Base-Backbone interact. energy: 0.041 local terms energy: -135.712682 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -34.098 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -392.615335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.615335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.873168 (E_RNA) where: Base-Base interactions energy: -270.472 where: short stacking energy: -116.028 Base-Backbone interact. energy: -0.646 local terms energy: -121.755267 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -34.058 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: 335 Temperature: 1.200000 Total energy: -349.381823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.381823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.386994 (E_RNA) where: Base-Base interactions energy: -232.381 where: short stacking energy: -114.458 Base-Backbone interact. energy: -1.250 local terms energy: -115.756364 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -26.888 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: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -354.108338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.108338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.140161 (E_RNA) where: Base-Base interactions energy: -240.228 where: short stacking energy: -113.730 Base-Backbone interact. energy: -0.118 local terms energy: -113.794743 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -28.090 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: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -226.310128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.310128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.870872 (E_RNA) where: Base-Base interactions energy: -140.368 where: short stacking energy: -67.810 Base-Backbone interact. energy: 0.136 local terms energy: -87.638879 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -11.707 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -244.110792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.110792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.205157 (E_RNA) where: Base-Base interactions energy: -148.761 where: short stacking energy: -66.410 Base-Backbone interact. energy: -0.124 local terms energy: -95.320782 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -8.645 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: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -443.760626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.760626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.993500 (E_RNA) where: Base-Base interactions energy: -296.485 where: short stacking energy: -128.555 Base-Backbone interact. energy: -0.149 local terms energy: -147.359495 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -42.243 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: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -449.218928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.218928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.341082 (E_RNA) where: Base-Base interactions energy: -310.919 where: short stacking energy: -136.127 Base-Backbone interact. energy: -0.540 local terms energy: -137.882007 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -442.113192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.113192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.120031 (E_RNA) where: Base-Base interactions energy: -296.829 where: short stacking energy: -130.601 Base-Backbone interact. energy: -0.090 local terms energy: -145.201085 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -39.492 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: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -400.161056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.161056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.256897 (E_RNA) where: Base-Base interactions energy: -261.366 where: short stacking energy: -128.913 Base-Backbone interact. energy: -0.012 local terms energy: -138.879067 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -411.092871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.092871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.169300 (E_RNA) where: Base-Base interactions energy: -285.801 where: short stacking energy: -119.193 Base-Backbone interact. energy: -0.194 local terms energy: -125.174836 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -29.508 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: 336 Temperature: 1.150000 Total energy: -403.024694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.024694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.024694 (E_RNA) where: Base-Base interactions energy: -286.610 where: short stacking energy: -123.677 Base-Backbone interact. energy: -0.390 local terms energy: -116.024483 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -343.322384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.322384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.322384 (E_RNA) where: Base-Base interactions energy: -228.890 where: short stacking energy: -113.641 Base-Backbone interact. energy: -0.317 local terms energy: -114.115474 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -24.968 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: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -355.778404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.778404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.778404 (E_RNA) where: Base-Base interactions energy: -247.001 where: short stacking energy: -105.310 Base-Backbone interact. energy: -0.198 local terms energy: -108.579249 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -26.042 Dist. restrs. and SS energy: 0.000 (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: 336 Temperature: 1.300000 Total energy: -244.163212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.163212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.894013 (E_RNA) where: Base-Base interactions energy: -148.191 where: short stacking energy: -77.918 Base-Backbone interact. energy: -0.754 local terms energy: -95.949021 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -12.666 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -229.360044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.360044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.569604 (E_RNA) where: Base-Base interactions energy: -127.921 where: short stacking energy: -54.929 Base-Backbone interact. energy: -0.284 local terms energy: -101.364473 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -3.349 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: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -465.425005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.425005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.436192 (E_RNA) where: Base-Base interactions energy: -312.857 where: short stacking energy: -153.472 Base-Backbone interact. energy: -0.853 local terms energy: -151.726341 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -448.674433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.674433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.790273 (E_RNA) where: Base-Base interactions energy: -300.577 where: short stacking energy: -137.080 Base-Backbone interact. energy: -0.329 local terms energy: -147.884102 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -433.852065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.852065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.059029 (E_RNA) where: Base-Base interactions energy: -296.600 where: short stacking energy: -138.288 Base-Backbone interact. energy: -0.690 local terms energy: -136.768953 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -423.138934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.138934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.170489 (E_RNA) where: Base-Base interactions energy: -280.007 where: short stacking energy: -129.577 Base-Backbone interact. energy: 0.583 local terms energy: -143.746554 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -37.031 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: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -380.262786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.262786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.275598 (E_RNA) where: Base-Base interactions energy: -249.626 where: short stacking energy: -120.379 Base-Backbone interact. energy: 0.237 local terms energy: -130.886399 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -30.351 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: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -373.086670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.086670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.086670 (E_RNA) where: Base-Base interactions energy: -257.997 where: short stacking energy: -114.611 Base-Backbone interact. energy: -0.181 local terms energy: -114.908702 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -29.374 Dist. restrs. and SS energy: 0.000 (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: 337 Temperature: 1.200000 Total energy: -364.685320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.685320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.856004 (E_RNA) where: Base-Base interactions energy: -244.947 where: short stacking energy: -107.866 Base-Backbone interact. energy: -0.197 local terms energy: -119.711919 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -31.695 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: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -329.233768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.233768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.259038 (E_RNA) where: Base-Base interactions energy: -230.948 where: short stacking energy: -103.420 Base-Backbone interact. energy: -0.254 local terms energy: -98.056966 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -21.947 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -296.486685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.486685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.507777 (E_RNA) where: Base-Base interactions energy: -190.557 where: short stacking energy: -89.883 Base-Backbone interact. energy: -1.495 local terms energy: -104.455229 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -23.296 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -254.583632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.583632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.749492 (E_RNA) where: Base-Base interactions energy: -154.333 where: short stacking energy: -78.606 Base-Backbone interact. energy: -0.852 local terms energy: -99.564795 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -16.840 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -464.374720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.374720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.405868 (E_RNA) where: Base-Base interactions energy: -303.524 where: short stacking energy: -147.833 Base-Backbone interact. energy: -0.603 local terms energy: -160.278452 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -45.600 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: 338 Temperature: 0.950000 Total energy: -453.353687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.353687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.481320 (E_RNA) where: Base-Base interactions energy: -316.199 where: short stacking energy: -141.093 Base-Backbone interact. energy: 1.095 local terms energy: -138.377885 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -45.935 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -450.569484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.569484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.608410 (E_RNA) where: Base-Base interactions energy: -310.623 where: short stacking energy: -134.143 Base-Backbone interact. energy: -0.079 local terms energy: -139.906371 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -42.267 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: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -408.141863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.141863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.231830 (E_RNA) where: Base-Base interactions energy: -269.936 where: short stacking energy: -122.710 Base-Backbone interact. energy: -0.403 local terms energy: -137.892762 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -30.782 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -395.188244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.188244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.252460 (E_RNA) where: Base-Base interactions energy: -267.722 where: short stacking energy: -112.749 Base-Backbone interact. energy: -0.133 local terms energy: -127.397400 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -30.803 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: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -368.327771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.327771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.377781 (E_RNA) where: Base-Base interactions energy: -238.481 where: short stacking energy: -109.622 Base-Backbone interact. energy: 0.139 local terms energy: -130.036525 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -29.727 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -345.100166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.100166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.100166 (E_RNA) where: Base-Base interactions energy: -233.556 where: short stacking energy: -118.835 Base-Backbone interact. energy: -1.558 local terms energy: -109.985943 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -30.403 Dist. restrs. and SS energy: 0.000 (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: 338 Temperature: 1.250000 Total energy: -340.859310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.859310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.948472 (E_RNA) where: Base-Base interactions energy: -219.238 where: short stacking energy: -94.178 Base-Backbone interact. energy: -0.234 local terms energy: -121.476245 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -23.347 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: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -283.566349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.566349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.626264 (E_RNA) where: Base-Base interactions energy: -174.035 where: short stacking energy: -96.322 Base-Backbone interact. energy: -0.235 local terms energy: -109.356514 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -23.230 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: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -242.948694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.948694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.045420 (E_RNA) where: Base-Base interactions energy: -145.227 where: short stacking energy: -65.845 Base-Backbone interact. energy: 0.077 local terms energy: -97.895368 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -10.461 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: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -464.094937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.094937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.249950 (E_RNA) where: Base-Base interactions energy: -313.910 where: short stacking energy: -148.131 Base-Backbone interact. energy: -2.292 local terms energy: -148.047964 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -40.070 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: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -459.594483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.594483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.594483 (E_RNA) where: Base-Base interactions energy: -314.928 where: short stacking energy: -147.303 Base-Backbone interact. energy: -0.544 local terms energy: -144.121782 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -443.249747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.249747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.255990 (E_RNA) where: Base-Base interactions energy: -291.349 where: short stacking energy: -144.512 Base-Backbone interact. energy: -0.064 local terms energy: -151.842097 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -43.958 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -420.544973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.544973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.643115 (E_RNA) where: Base-Base interactions energy: -284.397 where: short stacking energy: -140.240 Base-Backbone interact. energy: -0.175 local terms energy: -136.071044 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -41.869 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -405.413579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.413579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.475635 (E_RNA) where: Base-Base interactions energy: -267.189 where: short stacking energy: -118.335 Base-Backbone interact. energy: -0.066 local terms energy: -138.220023 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -356.848337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.848337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.083113 (E_RNA) where: Base-Base interactions energy: -222.502 where: short stacking energy: -110.151 Base-Backbone interact. energy: -0.231 local terms energy: -134.350686 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -30.119 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: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -354.721864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.721864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.812659 (E_RNA) where: Base-Base interactions energy: -233.178 where: short stacking energy: -100.409 Base-Backbone interact. energy: -0.977 local terms energy: -120.657148 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -24.532 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: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -281.560108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.560108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.714343 (E_RNA) where: Base-Base interactions energy: -176.756 where: short stacking energy: -87.052 Base-Backbone interact. energy: -0.244 local terms energy: -104.714128 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -20.487 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: 339 Temperature: 1.300000 Total energy: -301.053251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.053251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.063715 (E_RNA) where: Base-Base interactions energy: -191.074 where: short stacking energy: -86.993 Base-Backbone interact. energy: -0.060 local terms energy: -109.929150 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -24.005 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -267.003654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.003654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.064691 (E_RNA) where: Base-Base interactions energy: -174.607 where: short stacking energy: -80.649 Base-Backbone interact. energy: -0.676 local terms energy: -91.781636 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -12.195 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: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -460.664597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.664597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.827965 (E_RNA) where: Base-Base interactions energy: -309.842 where: short stacking energy: -151.093 Base-Backbone interact. energy: -0.004 local terms energy: -150.981861 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -44.234 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: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -465.697665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.697665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.732282 (E_RNA) where: Base-Base interactions energy: -325.967 where: short stacking energy: -147.169 Base-Backbone interact. energy: -0.122 local terms energy: -139.643580 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -39.012 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: 340 Temperature: 1.000000 Total energy: -429.976173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.976173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.990193 (E_RNA) where: Base-Base interactions energy: -288.499 where: short stacking energy: -139.517 Base-Backbone interact. energy: -0.669 local terms energy: -140.822054 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -430.413497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.413497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.424258 (E_RNA) where: Base-Base interactions energy: -293.417 where: short stacking energy: -132.823 Base-Backbone interact. energy: -0.427 local terms energy: -136.580677 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -423.443279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.443279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.538401 (E_RNA) where: Base-Base interactions energy: -294.058 where: short stacking energy: -127.732 Base-Backbone interact. energy: -0.636 local terms energy: -128.844873 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -34.920 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -369.876661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.876661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.102296 (E_RNA) where: Base-Base interactions energy: -239.056 where: short stacking energy: -108.643 Base-Backbone interact. energy: -0.550 local terms energy: -130.496669 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -26.883 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -331.785055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.785055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.039618 (E_RNA) where: Base-Base interactions energy: -212.658 where: short stacking energy: -98.631 Base-Backbone interact. energy: -0.058 local terms energy: -119.323753 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -22.999 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: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -263.806561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.806561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.847315 (E_RNA) where: Base-Base interactions energy: -153.068 where: short stacking energy: -77.093 Base-Backbone interact. energy: -0.606 local terms energy: -110.173028 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -13.437 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: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -302.935621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.935621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.293225 (E_RNA) where: Base-Base interactions energy: -192.343 where: short stacking energy: -100.427 Base-Backbone interact. energy: -0.170 local terms energy: -110.779856 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -19.790 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -315.593738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.593738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.642455 (E_RNA) where: Base-Base interactions energy: -214.174 where: short stacking energy: -81.836 Base-Backbone interact. energy: -0.179 local terms energy: -101.289029 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -16.826 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: 341 Temperature: 0.900000 Total energy: -455.472236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.472236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.490712 (E_RNA) where: Base-Base interactions energy: -302.521 where: short stacking energy: -135.293 Base-Backbone interact. energy: -0.009 local terms energy: -152.960959 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -42.790 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: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -447.083426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.083426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.145227 (E_RNA) where: Base-Base interactions energy: -297.521 where: short stacking energy: -142.696 Base-Backbone interact. energy: -0.476 local terms energy: -149.148436 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -42.877 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: 341 Temperature: 1.000000 Total energy: -429.811401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.811401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.811401 (E_RNA) where: Base-Base interactions energy: -292.687 where: short stacking energy: -135.618 Base-Backbone interact. energy: -1.068 local terms energy: -136.055927 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 0.000 (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: 341 Temperature: 1.050000 Total energy: -427.074298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.074298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.200421 (E_RNA) where: Base-Base interactions energy: -295.853 where: short stacking energy: -130.765 Base-Backbone interact. energy: -0.416 local terms energy: -130.931911 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -410.582363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.582363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.591551 (E_RNA) where: Base-Base interactions energy: -280.416 where: short stacking energy: -130.187 Base-Backbone interact. energy: -0.682 local terms energy: -129.494228 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -33.499 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: 341 Temperature: 1.150000 Total energy: -325.323934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.323934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.325209 (E_RNA) where: Base-Base interactions energy: -212.319 where: short stacking energy: -102.057 Base-Backbone interact. energy: -0.056 local terms energy: -112.950418 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -27.542 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -368.850212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.850212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.927839 (E_RNA) where: Base-Base interactions energy: -250.334 where: short stacking energy: -120.800 Base-Backbone interact. energy: 0.192 local terms energy: -118.785566 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -33.366 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: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -300.927119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.927119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.058492 (E_RNA) where: Base-Base interactions energy: -197.567 where: short stacking energy: -96.391 Base-Backbone interact. energy: -0.527 local terms energy: -102.964294 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -21.430 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: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -248.829620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.829620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.874625 (E_RNA) where: Base-Base interactions energy: -147.444 where: short stacking energy: -76.162 Base-Backbone interact. energy: 2.193 local terms energy: -103.622802 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -21.355 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: 341 Temperature: 1.350000 Total energy: -266.338671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.338671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.442124 (E_RNA) where: Base-Base interactions energy: -175.036 where: short stacking energy: -83.070 Base-Backbone interact. energy: -1.375 local terms energy: -90.030985 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -21.146 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -448.297919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.297919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.344721 (E_RNA) where: Base-Base interactions energy: -299.545 where: short stacking energy: -130.374 Base-Backbone interact. energy: -0.541 local terms energy: -148.259024 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -40.018 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: 342 Temperature: 0.950000 Total energy: -455.824821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.824821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.830069 (E_RNA) where: Base-Base interactions energy: -305.533 where: short stacking energy: -137.788 Base-Backbone interact. energy: -0.148 local terms energy: -150.148907 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -39.945 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -435.068426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.068426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.147182 (E_RNA) where: Base-Base interactions energy: -292.037 where: short stacking energy: -133.431 Base-Backbone interact. energy: -0.769 local terms energy: -142.341646 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -43.221 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -408.401321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.401321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.408954 (E_RNA) where: Base-Base interactions energy: -288.096 where: short stacking energy: -133.258 Base-Backbone interact. energy: -0.506 local terms energy: -119.806434 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -34.764 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: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -424.123554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.123554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.188742 (E_RNA) where: Base-Base interactions energy: -285.732 where: short stacking energy: -122.323 Base-Backbone interact. energy: -0.098 local terms energy: -138.358583 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -34.278 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: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -327.746654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.746654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.788983 (E_RNA) where: Base-Base interactions energy: -211.030 where: short stacking energy: -101.049 Base-Backbone interact. energy: -0.927 local terms energy: -115.831780 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -22.797 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: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -390.509282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.509282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.550410 (E_RNA) where: Base-Base interactions energy: -270.320 where: short stacking energy: -120.008 Base-Backbone interact. energy: -0.392 local terms energy: -119.838174 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -245.845416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.845416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.845416 (E_RNA) where: Base-Base interactions energy: -160.879 where: short stacking energy: -91.204 Base-Backbone interact. energy: 1.558 local terms energy: -86.524831 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -19.208 Dist. restrs. and SS energy: 0.000 (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: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -246.046119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.046119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.108289 (E_RNA) where: Base-Base interactions energy: -154.199 where: short stacking energy: -84.582 Base-Backbone interact. energy: -0.453 local terms energy: -91.456338 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -15.291 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: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -224.294076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.294076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.317879 (E_RNA) where: Base-Base interactions energy: -136.543 where: short stacking energy: -67.707 Base-Backbone interact. energy: 1.594 local terms energy: -89.368275 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -8.257 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: 343 Temperature: 0.900000 Total energy: -460.512258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.512258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.750295 (E_RNA) where: Base-Base interactions energy: -305.228 where: short stacking energy: -147.359 Base-Backbone interact. energy: -0.890 local terms energy: -154.632910 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -45.005 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -435.555433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.555433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.555433 (E_RNA) where: Base-Base interactions energy: -302.059 where: short stacking energy: -133.606 Base-Backbone interact. energy: -0.014 local terms energy: -133.482882 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -41.599 Dist. restrs. and SS energy: 0.000 (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: 343 Temperature: 1.000000 Total energy: -432.357712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.357712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.739392 (E_RNA) where: Base-Base interactions energy: -294.234 where: short stacking energy: -138.586 Base-Backbone interact. energy: -0.006 local terms energy: -138.498948 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -41.033 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: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -418.344575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.344575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.380799 (E_RNA) where: Base-Base interactions energy: -295.296 where: short stacking energy: -131.274 Base-Backbone interact. energy: -0.430 local terms energy: -122.655222 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -39.179 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: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -417.197556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.197556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.428986 (E_RNA) where: Base-Base interactions energy: -291.626 where: short stacking energy: -133.073 Base-Backbone interact. energy: -0.242 local terms energy: -125.561035 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -38.407 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: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -346.071074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.071074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.074489 (E_RNA) where: Base-Base interactions energy: -221.017 where: short stacking energy: -97.632 Base-Backbone interact. energy: -0.421 local terms energy: -124.635534 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -30.914 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: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -331.378156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.378156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.421568 (E_RNA) where: Base-Base interactions energy: -205.995 where: short stacking energy: -101.824 Base-Backbone interact. energy: -0.085 local terms energy: -125.341202 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -29.601 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: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -263.085286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.085286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.085286 (E_RNA) where: Base-Base interactions energy: -161.553 where: short stacking energy: -74.456 Base-Backbone interact. energy: -0.549 local terms energy: -100.982927 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -7.987 tors. eta vs tors. theta energy: -16.845 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: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -234.370014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.370014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.460303 (E_RNA) where: Base-Base interactions energy: -141.866 where: short stacking energy: -71.507 Base-Backbone interact. energy: -0.967 local terms energy: -91.627712 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -8.637 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: 343 Temperature: 1.350000 Total energy: -245.345684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.345684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.571535 (E_RNA) where: Base-Base interactions energy: -156.171 where: short stacking energy: -84.386 Base-Backbone interact. energy: 0.386 local terms energy: -89.787330 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -13.419 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: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -459.098413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.098413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.106297 (E_RNA) where: Base-Base interactions energy: -314.266 where: short stacking energy: -131.523 Base-Backbone interact. energy: -1.528 local terms energy: -143.312256 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -42.194 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: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -455.495043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.495043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.536770 (E_RNA) where: Base-Base interactions energy: -315.356 where: short stacking energy: -147.217 Base-Backbone interact. energy: -0.079 local terms energy: -140.101776 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -39.248 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: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -439.490872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.490872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.567609 (E_RNA) where: Base-Base interactions energy: -301.612 where: short stacking energy: -136.781 Base-Backbone interact. energy: -0.315 local terms energy: -137.640706 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -40.791 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: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -414.867692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.867692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.881171 (E_RNA) where: Base-Base interactions energy: -277.844 where: short stacking energy: -132.068 Base-Backbone interact. energy: -0.008 local terms energy: -137.029455 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -38.929 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: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -423.972036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.972036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.184447 (E_RNA) where: Base-Base interactions energy: -289.135 where: short stacking energy: -128.627 Base-Backbone interact. energy: -0.118 local terms energy: -134.931078 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -354.768210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.768210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.055904 (E_RNA) where: Base-Base interactions energy: -235.235 where: short stacking energy: -114.699 Base-Backbone interact. energy: -0.170 local terms energy: -119.650807 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -31.230 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: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -303.664377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.664377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.697213 (E_RNA) where: Base-Base interactions energy: -191.667 where: short stacking energy: -86.369 Base-Backbone interact. energy: -0.256 local terms energy: -111.774524 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -20.561 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: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -258.635400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.635400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.703759 (E_RNA) where: Base-Base interactions energy: -159.271 where: short stacking energy: -80.086 Base-Backbone interact. energy: -0.291 local terms energy: -99.141028 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -14.074 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: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -253.591693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.591693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.797472 (E_RNA) where: Base-Base interactions energy: -148.043 where: short stacking energy: -76.797 Base-Backbone interact. energy: -0.195 local terms energy: -105.559150 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -13.192 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: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -248.736051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.736051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.826484 (E_RNA) where: Base-Base interactions energy: -169.971 where: short stacking energy: -79.424 Base-Backbone interact. energy: 3.397 local terms energy: -82.253179 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -13.080 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -16.930 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: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -451.033622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.033622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.033622 (E_RNA) where: Base-Base interactions energy: -299.371 where: short stacking energy: -134.726 Base-Backbone interact. energy: 0.054 local terms energy: -151.717141 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: 0.000 (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: 345 Temperature: 0.950000 Total energy: -446.118822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.118822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.128397 (E_RNA) where: Base-Base interactions energy: -295.048 where: short stacking energy: -143.889 Base-Backbone interact. energy: -0.255 local terms energy: -150.825424 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -42.028 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: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -436.240506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.240506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.660246 (E_RNA) where: Base-Base interactions energy: -295.531 where: short stacking energy: -139.660 Base-Backbone interact. energy: -0.688 local terms energy: -140.441560 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -40.633 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -430.696365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.696365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.825634 (E_RNA) where: Base-Base interactions energy: -298.173 where: short stacking energy: -129.744 Base-Backbone interact. energy: -0.484 local terms energy: -132.169130 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -38.213 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: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -410.562774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.562774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.607364 (E_RNA) where: Base-Base interactions energy: -284.112 where: short stacking energy: -129.756 Base-Backbone interact. energy: 1.505 local terms energy: -128.000440 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -42.520 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: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -352.129416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.129416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.140624 (E_RNA) where: Base-Base interactions energy: -223.749 where: short stacking energy: -99.758 Base-Backbone interact. energy: -0.151 local terms energy: -128.239681 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -29.765 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: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -303.567470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.567470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.647866 (E_RNA) where: Base-Base interactions energy: -195.095 where: short stacking energy: -102.090 Base-Backbone interact. energy: 0.096 local terms energy: -108.648997 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -20.334 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -284.559170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.559170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.628112 (E_RNA) where: Base-Base interactions energy: -178.730 where: short stacking energy: -85.810 Base-Backbone interact. energy: 0.613 local terms energy: -106.511686 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -15.691 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -231.970800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.970800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.993906 (E_RNA) where: Base-Base interactions energy: -147.173 where: short stacking energy: -71.101 Base-Backbone interact. energy: -0.643 local terms energy: -84.178425 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -9.132 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -243.832112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.832112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.887600 (E_RNA) where: Base-Base interactions energy: -142.684 where: short stacking energy: -69.057 Base-Backbone interact. energy: -1.871 local terms energy: -99.331936 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -19.488 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: 346 Temperature: 0.900000 Total energy: -459.856185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.856185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.882127 (E_RNA) where: Base-Base interactions energy: -310.120 where: short stacking energy: -139.049 Base-Backbone interact. energy: -0.102 local terms energy: -149.660066 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -46.513 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: 346 Temperature: 0.950000 Total energy: -448.684458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.684458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.864896 (E_RNA) where: Base-Base interactions energy: -299.241 where: short stacking energy: -129.346 Base-Backbone interact. energy: 0.050 local terms energy: -149.673970 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -43.517 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: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -439.670810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.670810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.764301 (E_RNA) where: Base-Base interactions energy: -288.893 where: short stacking energy: -137.424 Base-Backbone interact. energy: -0.557 local terms energy: -150.314778 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -45.690 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -441.428262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.428262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.457709 (E_RNA) where: Base-Base interactions energy: -290.351 where: short stacking energy: -136.084 Base-Backbone interact. energy: -0.044 local terms energy: -151.061863 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -39.572 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: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -379.389615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.389615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.461226 (E_RNA) where: Base-Base interactions energy: -236.205 where: short stacking energy: -113.430 Base-Backbone interact. energy: -0.315 local terms energy: -142.941362 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -35.092 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -397.309424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.309424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.386380 (E_RNA) where: Base-Base interactions energy: -268.690 where: short stacking energy: -121.111 Base-Backbone interact. energy: -0.183 local terms energy: -128.514027 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -339.577544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.577544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.752057 (E_RNA) where: Base-Base interactions energy: -222.986 where: short stacking energy: -99.416 Base-Backbone interact. energy: -0.312 local terms energy: -116.453970 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -20.667 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: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -304.113647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.113647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.149110 (E_RNA) where: Base-Base interactions energy: -198.629 where: short stacking energy: -95.056 Base-Backbone interact. energy: -0.413 local terms energy: -105.106842 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -16.785 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: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -250.690819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.690819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.734461 (E_RNA) where: Base-Base interactions energy: -150.651 where: short stacking energy: -66.079 Base-Backbone interact. energy: -0.740 local terms energy: -99.343330 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -6.012 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: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -258.859925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.859925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.865834 (E_RNA) where: Base-Base interactions energy: -153.693 where: short stacking energy: -82.558 Base-Backbone interact. energy: 1.995 local terms energy: -107.168298 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -15.448 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: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -470.595962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.595962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.648703 (E_RNA) where: Base-Base interactions energy: -321.036 where: short stacking energy: -142.779 Base-Backbone interact. energy: -0.244 local terms energy: -149.368183 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -452.864711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.864711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.942356 (E_RNA) where: Base-Base interactions energy: -306.954 where: short stacking energy: -143.153 Base-Backbone interact. energy: -0.005 local terms energy: -145.984073 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -43.488 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: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -418.941830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.941830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.352367 (E_RNA) where: Base-Base interactions energy: -284.039 where: short stacking energy: -133.054 Base-Backbone interact. energy: 0.304 local terms energy: -135.616832 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -34.663 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: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -418.149708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.149708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.219951 (E_RNA) where: Base-Base interactions energy: -275.401 where: short stacking energy: -120.925 Base-Backbone interact. energy: -1.131 local terms energy: -141.688321 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -41.849 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -369.039584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.039584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.075414 (E_RNA) where: Base-Base interactions energy: -240.629 where: short stacking energy: -115.665 Base-Backbone interact. energy: -0.546 local terms energy: -127.899775 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -25.667 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: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -379.876459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.876459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.942490 (E_RNA) where: Base-Base interactions energy: -248.985 where: short stacking energy: -110.359 Base-Backbone interact. energy: -0.102 local terms energy: -130.855325 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -29.992 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -356.235709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.235709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.251878 (E_RNA) where: Base-Base interactions energy: -249.581 where: short stacking energy: -112.468 Base-Backbone interact. energy: -0.891 local terms energy: -105.780645 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -24.613 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -315.902733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.902733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.059672 (E_RNA) where: Base-Base interactions energy: -192.871 where: short stacking energy: -98.012 Base-Backbone interact. energy: -0.815 local terms energy: -122.373673 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -28.950 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -251.289857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.289857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.500102 (E_RNA) where: Base-Base interactions energy: -152.114 where: short stacking energy: -64.248 Base-Backbone interact. energy: -0.253 local terms energy: -99.133097 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -12.325 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: 347 Temperature: 1.350000 Total energy: -236.703662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.703662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.056792 (E_RNA) where: Base-Base interactions energy: -132.571 where: short stacking energy: -76.189 Base-Backbone interact. energy: -0.257 local terms energy: -104.228762 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -20.714 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: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -466.537500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.537500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.666981 (E_RNA) where: Base-Base interactions energy: -324.369 where: short stacking energy: -151.960 Base-Backbone interact. energy: -0.307 local terms energy: -141.990123 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -39.785 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: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -446.518111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.518111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.707091 (E_RNA) where: Base-Base interactions energy: -302.963 where: short stacking energy: -145.059 Base-Backbone interact. energy: -0.283 local terms energy: -143.460788 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -425.648185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.648185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.672550 (E_RNA) where: Base-Base interactions energy: -295.851 where: short stacking energy: -130.718 Base-Backbone interact. energy: -0.127 local terms energy: -129.694495 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -430.191982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.191982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.193673 (E_RNA) where: Base-Base interactions energy: -289.378 where: short stacking energy: -129.267 Base-Backbone interact. energy: -0.362 local terms energy: -140.453721 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -37.261 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: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -397.376569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.376569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.428790 (E_RNA) where: Base-Base interactions energy: -267.773 where: short stacking energy: -122.226 Base-Backbone interact. energy: -0.270 local terms energy: -129.386484 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -36.545 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: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -356.058739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.058739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.159495 (E_RNA) where: Base-Base interactions energy: -242.189 where: short stacking energy: -114.269 Base-Backbone interact. energy: -1.638 local terms energy: -112.332670 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -27.868 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: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -302.260873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.260873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.337512 (E_RNA) where: Base-Base interactions energy: -190.196 where: short stacking energy: -95.868 Base-Backbone interact. energy: -0.430 local terms energy: -111.712450 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -22.421 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -267.542848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.542848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.211946 (E_RNA) where: Base-Base interactions energy: -173.174 where: short stacking energy: -72.575 Base-Backbone interact. energy: 0.521 local terms energy: -95.558480 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -23.671 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -260.287466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.287466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.487779 (E_RNA) where: Base-Base interactions energy: -154.030 where: short stacking energy: -75.607 Base-Backbone interact. energy: -0.924 local terms energy: -105.534508 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -13.527 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -239.138016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.138016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.176234 (E_RNA) where: Base-Base interactions energy: -140.758 where: short stacking energy: -73.566 Base-Backbone interact. energy: -0.303 local terms energy: -98.115880 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -10.640 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: 349 Temperature: 0.900000 Total energy: -453.367557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.367557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.379780 (E_RNA) where: Base-Base interactions energy: -313.030 where: short stacking energy: -138.314 Base-Backbone interact. energy: -0.655 local terms energy: -139.694730 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -36.536 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: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -437.028030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.028030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.033880 (E_RNA) where: Base-Base interactions energy: -290.149 where: short stacking energy: -134.993 Base-Backbone interact. energy: -0.046 local terms energy: -146.838739 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -38.538 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: 349 Temperature: 1.000000 Total energy: -432.381336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.381336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.384272 (E_RNA) where: Base-Base interactions energy: -296.751 where: short stacking energy: -130.170 Base-Backbone interact. energy: -0.046 local terms energy: -135.586536 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -37.470 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -438.847306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.847306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.913082 (E_RNA) where: Base-Base interactions energy: -300.777 where: short stacking energy: -136.149 Base-Backbone interact. energy: -0.124 local terms energy: -138.012083 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -40.608 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: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -418.290488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.290488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.345813 (E_RNA) where: Base-Base interactions energy: -284.730 where: short stacking energy: -120.992 Base-Backbone interact. energy: -0.039 local terms energy: -133.577076 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -43.641 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -340.674226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.674226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.715684 (E_RNA) where: Base-Base interactions energy: -227.571 where: short stacking energy: -101.660 Base-Backbone interact. energy: 0.024 local terms energy: -113.168744 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -30.677 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: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -363.989260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.989260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.123798 (E_RNA) where: Base-Base interactions energy: -239.699 where: short stacking energy: -114.382 Base-Backbone interact. energy: 0.017 local terms energy: -124.441043 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -31.907 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -278.259266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.259266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.777318 (E_RNA) where: Base-Base interactions energy: -180.399 where: short stacking energy: -93.076 Base-Backbone interact. energy: 1.677 local terms energy: -100.055800 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -15.785 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: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -256.785899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.785899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.847362 (E_RNA) where: Base-Base interactions energy: -158.378 where: short stacking energy: -75.239 Base-Backbone interact. energy: -0.146 local terms energy: -98.323154 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -10.450 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -275.201190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.201190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.204277 (E_RNA) where: Base-Base interactions energy: -167.774 where: short stacking energy: -84.926 Base-Backbone interact. energy: -0.562 local terms energy: -106.869193 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -21.756 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: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -457.961504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.961504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.978127 (E_RNA) where: Base-Base interactions energy: -316.075 where: short stacking energy: -140.459 Base-Backbone interact. energy: -0.131 local terms energy: -141.772169 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -42.996 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: 350 Temperature: 0.950000 Total energy: -448.021401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.021401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.184474 (E_RNA) where: Base-Base interactions energy: -302.375 where: short stacking energy: -134.402 Base-Backbone interact. energy: 0.153 local terms energy: -145.962453 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -41.010 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: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -440.039743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.039743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.053159 (E_RNA) where: Base-Base interactions energy: -294.705 where: short stacking energy: -151.189 Base-Backbone interact. energy: -1.496 local terms energy: -143.851975 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -435.192688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.192688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.530062 (E_RNA) where: Base-Base interactions energy: -305.816 where: short stacking energy: -124.161 Base-Backbone interact. energy: -0.088 local terms energy: -129.626237 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -40.934 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: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -414.824974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.824974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.937399 (E_RNA) where: Base-Base interactions energy: -289.423 where: short stacking energy: -132.257 Base-Backbone interact. energy: -0.643 local terms energy: -124.871453 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -397.796214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.796214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.836257 (E_RNA) where: Base-Base interactions energy: -277.246 where: short stacking energy: -124.350 Base-Backbone interact. energy: -0.314 local terms energy: -120.276468 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -32.548 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: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -351.154749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.154749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.155110 (E_RNA) where: Base-Base interactions energy: -243.198 where: short stacking energy: -95.914 Base-Backbone interact. energy: -0.551 local terms energy: -107.405920 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -24.483 Dist. restrs. and SS energy: 0.000 (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: 350 Temperature: 1.250000 Total energy: -296.563746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.563746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.862578 (E_RNA) where: Base-Base interactions energy: -197.675 where: short stacking energy: -93.592 Base-Backbone interact. energy: -0.315 local terms energy: -98.872802 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -15.345 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -247.238280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.238280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.251822 (E_RNA) where: Base-Base interactions energy: -153.882 where: short stacking energy: -68.034 Base-Backbone interact. energy: -1.028 local terms energy: -92.341814 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -12.185 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: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -237.745882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.745882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.799552 (E_RNA) where: Base-Base interactions energy: -154.022 where: short stacking energy: -74.469 Base-Backbone interact. energy: -0.205 local terms energy: -83.572970 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -8.794 tors. eta vs tors. theta energy: -11.419 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: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -464.396237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.396237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.396237 (E_RNA) where: Base-Base interactions energy: -305.282 where: short stacking energy: -129.732 Base-Backbone interact. energy: -0.641 local terms energy: -158.472874 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -44.744 Dist. restrs. and SS energy: 0.000 (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: 351 Temperature: 0.950000 Total energy: -454.907025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.907025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.907025 (E_RNA) where: Base-Base interactions energy: -302.436 where: short stacking energy: -150.093 Base-Backbone interact. energy: 2.065 local terms energy: -154.535456 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -45.612 Dist. restrs. and SS energy: 0.000 (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: 351 Temperature: 1.000000 Total energy: -454.137198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.137198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.221467 (E_RNA) where: Base-Base interactions energy: -306.606 where: short stacking energy: -149.580 Base-Backbone interact. energy: -0.150 local terms energy: -147.465545 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -45.362 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -434.385276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.385276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.410137 (E_RNA) where: Base-Base interactions energy: -293.878 where: short stacking energy: -132.894 Base-Backbone interact. energy: -0.669 local terms energy: -139.863810 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -36.254 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: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -411.435747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.435747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.435747 (E_RNA) where: Base-Base interactions energy: -283.427 where: short stacking energy: -120.002 Base-Backbone interact. energy: -0.033 local terms energy: -127.975243 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 0.000 (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: 351 Temperature: 1.150000 Total energy: -398.584145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.584145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.609115 (E_RNA) where: Base-Base interactions energy: -271.866 where: short stacking energy: -113.447 Base-Backbone interact. energy: 1.485 local terms energy: -128.228162 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -32.044 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: 351 Temperature: 1.200000 Total energy: -323.427301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.427301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.474186 (E_RNA) where: Base-Base interactions energy: -211.584 where: short stacking energy: -97.570 Base-Backbone interact. energy: -0.777 local terms energy: -111.112853 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -23.381 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: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -286.323931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.323931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.346403 (E_RNA) where: Base-Base interactions energy: -177.131 where: short stacking energy: -79.771 Base-Backbone interact. energy: -0.532 local terms energy: -108.682928 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -17.249 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -252.938680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.938680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.440952 (E_RNA) where: Base-Base interactions energy: -159.862 where: short stacking energy: -80.992 Base-Backbone interact. energy: -0.649 local terms energy: -92.930025 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -11.341 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -230.720601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.720601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.728713 (E_RNA) where: Base-Base interactions energy: -138.751 where: short stacking energy: -68.370 Base-Backbone interact. energy: -0.494 local terms energy: -91.484316 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -7.242 tors. eta vs tors. theta energy: -15.645 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -462.724101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.724101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.746762 (E_RNA) where: Base-Base interactions energy: -312.254 where: short stacking energy: -145.825 Base-Backbone interact. energy: -0.253 local terms energy: -150.239823 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -451.159587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.159587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.203916 (E_RNA) where: Base-Base interactions energy: -307.053 where: short stacking energy: -142.477 Base-Backbone interact. energy: -0.181 local terms energy: -143.970083 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -42.244 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: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -441.834993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.834993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.834993 (E_RNA) where: Base-Base interactions energy: -298.856 where: short stacking energy: -139.866 Base-Backbone interact. energy: 0.029 local terms energy: -143.008434 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -41.331 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: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -437.895027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.895027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.903655 (E_RNA) where: Base-Base interactions energy: -296.092 where: short stacking energy: -147.688 Base-Backbone interact. energy: -0.263 local terms energy: -141.547824 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -41.482 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: 352 Temperature: 1.100000 Total energy: -411.381744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.381744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.409628 (E_RNA) where: Base-Base interactions energy: -273.642 where: short stacking energy: -121.481 Base-Backbone interact. energy: -0.452 local terms energy: -137.315687 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -38.580 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: 352 Temperature: 1.150000 Total energy: -372.061733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.061733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.228180 (E_RNA) where: Base-Base interactions energy: -252.814 where: short stacking energy: -113.004 Base-Backbone interact. energy: -0.682 local terms energy: -118.731719 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -32.790 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: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -335.012674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.012674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.018092 (E_RNA) where: Base-Base interactions energy: -208.930 where: short stacking energy: -101.841 Base-Backbone interact. energy: -0.080 local terms energy: -126.008219 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -28.550 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: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -265.570394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.570394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.690150 (E_RNA) where: Base-Base interactions energy: -173.548 where: short stacking energy: -77.091 Base-Backbone interact. energy: -0.462 local terms energy: -91.679546 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -10.030 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -239.179989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.179989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.469910 (E_RNA) where: Base-Base interactions energy: -138.983 where: short stacking energy: -76.857 Base-Backbone interact. energy: 1.425 local terms energy: -101.911197 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -13.831 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: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -303.299825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.299825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.455193 (E_RNA) where: Base-Base interactions energy: -198.838 where: short stacking energy: -87.319 Base-Backbone interact. energy: 2.905 local terms energy: -107.522212 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -23.552 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -464.774154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.774154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.897545 (E_RNA) where: Base-Base interactions energy: -313.599 where: short stacking energy: -146.897 Base-Backbone interact. energy: -0.002 local terms energy: -151.296513 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -45.281 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: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -465.377576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.377576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.429662 (E_RNA) where: Base-Base interactions energy: -315.797 where: short stacking energy: -143.228 Base-Backbone interact. energy: -0.325 local terms energy: -149.307801 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -44.146 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -440.865943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.865943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.968574 (E_RNA) where: Base-Base interactions energy: -304.949 where: short stacking energy: -145.435 Base-Backbone interact. energy: -0.719 local terms energy: -135.300583 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -45.745 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: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -423.266703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.266703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.397884 (E_RNA) where: Base-Base interactions energy: -293.820 where: short stacking energy: -128.583 Base-Backbone interact. energy: -0.314 local terms energy: -129.263544 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -419.843446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.843446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.959918 (E_RNA) where: Base-Base interactions energy: -273.539 where: short stacking energy: -126.721 Base-Backbone interact. energy: -0.071 local terms energy: -146.350229 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -39.055 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: 353 Temperature: 1.150000 Total energy: -349.827724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.827724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.962479 (E_RNA) where: Base-Base interactions energy: -234.134 where: short stacking energy: -101.583 Base-Backbone interact. energy: -0.410 local terms energy: -115.418574 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -21.262 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -346.150666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.150666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.150666 (E_RNA) where: Base-Base interactions energy: -229.860 where: short stacking energy: -103.262 Base-Backbone interact. energy: -1.623 local terms energy: -114.667848 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -32.150 Dist. restrs. and SS energy: 0.000 (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: 353 Temperature: 1.250000 Total energy: -276.589376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.589376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.596841 (E_RNA) where: Base-Base interactions energy: -175.377 where: short stacking energy: -91.018 Base-Backbone interact. energy: 0.549 local terms energy: -101.769356 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -15.791 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: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -242.610960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.610960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.659430 (E_RNA) where: Base-Base interactions energy: -150.239 where: short stacking energy: -82.215 Base-Backbone interact. energy: 0.719 local terms energy: -93.140143 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -10.736 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: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -287.807834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.807834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.234457 (E_RNA) where: Base-Base interactions energy: -179.448 where: short stacking energy: -79.890 Base-Backbone interact. energy: -1.854 local terms energy: -106.932991 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -23.374 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: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -464.944092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.944092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.138324 (E_RNA) where: Base-Base interactions energy: -314.935 where: short stacking energy: -142.702 Base-Backbone interact. energy: -0.194 local terms energy: -150.008693 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -43.978 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -454.658560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.658560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.711213 (E_RNA) where: Base-Base interactions energy: -308.563 where: short stacking energy: -139.988 Base-Backbone interact. energy: -1.420 local terms energy: -144.728732 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -437.733701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.733701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.733701 (E_RNA) where: Base-Base interactions energy: -306.572 where: short stacking energy: -140.120 Base-Backbone interact. energy: -0.510 local terms energy: -130.651838 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 0.000 (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: 354 Temperature: 1.050000 Total energy: -433.679510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.679510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.755002 (E_RNA) where: Base-Base interactions energy: -291.832 where: short stacking energy: -136.033 Base-Backbone interact. energy: -2.162 local terms energy: -139.761066 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -39.069 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: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -407.161075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.161075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.222074 (E_RNA) where: Base-Base interactions energy: -272.203 where: short stacking energy: -132.849 Base-Backbone interact. energy: -0.053 local terms energy: -134.966359 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -40.622 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: 354 Temperature: 1.150000 Total energy: -359.500560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.500560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.611633 (E_RNA) where: Base-Base interactions energy: -231.097 where: short stacking energy: -118.063 Base-Backbone interact. energy: 1.112 local terms energy: -129.626547 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -26.901 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: 354 Temperature: 1.200000 Total energy: -341.637835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.637835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.651419 (E_RNA) where: Base-Base interactions energy: -221.773 where: short stacking energy: -101.126 Base-Backbone interact. energy: -0.365 local terms energy: -119.513313 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -27.564 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -269.310394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.310394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.362245 (E_RNA) where: Base-Base interactions energy: -167.233 where: short stacking energy: -82.753 Base-Backbone interact. energy: -0.333 local terms energy: -101.796898 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -15.089 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -327.439209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.439209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.731501 (E_RNA) where: Base-Base interactions energy: -213.813 where: short stacking energy: -108.329 Base-Backbone interact. energy: -0.284 local terms energy: -113.634482 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -29.033 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -235.971604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.971604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.001555 (E_RNA) where: Base-Base interactions energy: -139.818 where: short stacking energy: -70.418 Base-Backbone interact. energy: 0.498 local terms energy: -96.681076 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -11.369 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: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -466.804299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.804299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.878243 (E_RNA) where: Base-Base interactions energy: -309.533 where: short stacking energy: -137.881 Base-Backbone interact. energy: -0.012 local terms energy: -157.333816 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -43.231 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: 355 Temperature: 0.950000 Total energy: -440.435623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.435623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.547643 (E_RNA) where: Base-Base interactions energy: -295.854 where: short stacking energy: -133.452 Base-Backbone interact. energy: -0.678 local terms energy: -144.015142 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -36.048 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: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -436.300726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.300726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.310841 (E_RNA) where: Base-Base interactions energy: -301.541 where: short stacking energy: -138.070 Base-Backbone interact. energy: -0.328 local terms energy: -134.441850 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -40.777 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: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -429.851468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.851468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.955335 (E_RNA) where: Base-Base interactions energy: -294.627 where: short stacking energy: -128.825 Base-Backbone interact. energy: -0.335 local terms energy: -134.993756 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -36.864 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: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -408.020117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.020117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.023346 (E_RNA) where: Base-Base interactions energy: -274.657 where: short stacking energy: -131.187 Base-Backbone interact. energy: 2.590 local terms energy: -135.956878 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -37.521 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: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -375.517352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.517352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.517352 (E_RNA) where: Base-Base interactions energy: -260.297 where: short stacking energy: -107.686 Base-Backbone interact. energy: -0.647 local terms energy: -114.574037 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -23.302 Dist. restrs. and SS energy: 0.000 (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: 355 Temperature: 1.200000 Total energy: -350.061312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.061312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.174136 (E_RNA) where: Base-Base interactions energy: -224.994 where: short stacking energy: -106.511 Base-Backbone interact. energy: -0.149 local terms energy: -125.031926 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -32.109 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: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -324.446295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.446295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.944847 (E_RNA) where: Base-Base interactions energy: -210.932 where: short stacking energy: -116.172 Base-Backbone interact. energy: 0.262 local terms energy: -114.275148 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -27.989 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -265.592846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.592846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.752899 (E_RNA) where: Base-Base interactions energy: -162.782 where: short stacking energy: -63.557 Base-Backbone interact. energy: 0.436 local terms energy: -103.406182 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -9.803 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: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -229.127949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.127949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.533497 (E_RNA) where: Base-Base interactions energy: -139.439 where: short stacking energy: -66.695 Base-Backbone interact. energy: -1.083 local terms energy: -90.011420 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -13.848 Dist. restrs. and SS energy: 1.406 (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: 356 Temperature: 0.900000 Total energy: -460.734384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.734384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.760236 (E_RNA) where: Base-Base interactions energy: -316.039 where: short stacking energy: -145.102 Base-Backbone interact. energy: 0.859 local terms energy: -145.579454 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -441.015448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.015448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.645867 (E_RNA) where: Base-Base interactions energy: -313.361 where: short stacking energy: -133.757 Base-Backbone interact. energy: -0.238 local terms energy: -128.046502 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -32.971 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: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -444.692046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.692046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.748787 (E_RNA) where: Base-Base interactions energy: -310.263 where: short stacking energy: -147.464 Base-Backbone interact. energy: -0.466 local terms energy: -134.019500 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -41.818 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: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -411.815602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.815602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.266772 (E_RNA) where: Base-Base interactions energy: -281.407 where: short stacking energy: -119.757 Base-Backbone interact. energy: -0.127 local terms energy: -130.732803 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -33.857 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -409.176016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.176016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.197417 (E_RNA) where: Base-Base interactions energy: -277.591 where: short stacking energy: -136.293 Base-Backbone interact. energy: 1.142 local terms energy: -132.747865 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -35.895 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: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -363.446573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.446573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.512859 (E_RNA) where: Base-Base interactions energy: -255.958 where: short stacking energy: -112.090 Base-Backbone interact. energy: -0.821 local terms energy: -106.733906 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -26.356 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -341.506470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.506470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.729097 (E_RNA) where: Base-Base interactions energy: -219.897 where: short stacking energy: -104.691 Base-Backbone interact. energy: 1.376 local terms energy: -123.208285 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -28.593 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: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -326.974640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.974640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.006216 (E_RNA) where: Base-Base interactions energy: -216.146 where: short stacking energy: -103.846 Base-Backbone interact. energy: -0.197 local terms energy: -110.663820 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -24.861 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: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -251.671723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.671723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.692124 (E_RNA) where: Base-Base interactions energy: -157.541 where: short stacking energy: -85.017 Base-Backbone interact. energy: -0.333 local terms energy: -93.818294 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -14.081 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: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -241.952858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.952858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.986628 (E_RNA) where: Base-Base interactions energy: -142.197 where: short stacking energy: -82.712 Base-Backbone interact. energy: -0.225 local terms energy: -99.564984 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -6.181 tors. eta vs tors. theta energy: -19.549 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -455.687139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.687139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.811598 (E_RNA) where: Base-Base interactions energy: -307.167 where: short stacking energy: -137.979 Base-Backbone interact. energy: -0.329 local terms energy: -148.315390 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -41.455 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -454.080743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.080743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.080743 (E_RNA) where: Base-Base interactions energy: -315.508 where: short stacking energy: -143.079 Base-Backbone interact. energy: 0.619 local terms energy: -139.191869 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: 0.000 (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: 357 Temperature: 1.000000 Total energy: -444.250757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.250757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.269240 (E_RNA) where: Base-Base interactions energy: -299.036 where: short stacking energy: -138.608 Base-Backbone interact. energy: -0.339 local terms energy: -144.893561 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -40.790 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: 357 Temperature: 1.050000 Total energy: -415.471520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.471520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.471520 (E_RNA) where: Base-Base interactions energy: -292.437 where: short stacking energy: -132.304 Base-Backbone interact. energy: -0.099 local terms energy: -122.936382 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -33.166 Dist. restrs. and SS energy: 0.000 (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: 357 Temperature: 1.100000 Total energy: -405.059684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.059684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.085650 (E_RNA) where: Base-Base interactions energy: -279.309 where: short stacking energy: -127.470 Base-Backbone interact. energy: -0.062 local terms energy: -125.714334 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -32.661 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -372.035815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.035815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.035815 (E_RNA) where: Base-Base interactions energy: -255.487 where: short stacking energy: -114.324 Base-Backbone interact. energy: 0.033 local terms energy: -116.581333 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -31.101 Dist. restrs. and SS energy: 0.000 (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: 357 Temperature: 1.200000 Total energy: -303.460195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.460195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.460195 (E_RNA) where: Base-Base interactions energy: -194.886 where: short stacking energy: -94.318 Base-Backbone interact. energy: 0.998 local terms energy: -109.571946 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -19.475 Dist. restrs. and SS energy: 0.000 (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: 357 Temperature: 1.250000 Total energy: -288.811322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.811322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.811322 (E_RNA) where: Base-Base interactions energy: -182.861 where: short stacking energy: -88.508 Base-Backbone interact. energy: -0.049 local terms energy: -105.901374 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -18.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -225.385609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.385609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.517678 (E_RNA) where: Base-Base interactions energy: -129.622 where: short stacking energy: -63.199 Base-Backbone interact. energy: 0.038 local terms energy: -95.934371 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -10.928 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -240.288166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.288166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.288166 (E_RNA) where: Base-Base interactions energy: -147.607 where: short stacking energy: -74.516 Base-Backbone interact. energy: -0.254 local terms energy: -92.427257 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -15.738 Dist. restrs. and SS energy: 0.000 (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: 358 Temperature: 0.900000 Total energy: -462.202711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.202711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.202711 (E_RNA) where: Base-Base interactions energy: -309.754 where: short stacking energy: -147.682 Base-Backbone interact. energy: -0.640 local terms energy: -151.808797 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -45.205 Dist. restrs. and SS energy: 0.000 (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: 358 Temperature: 0.950000 Total energy: -444.836929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.836929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.863476 (E_RNA) where: Base-Base interactions energy: -307.039 where: short stacking energy: -139.733 Base-Backbone interact. energy: -0.262 local terms energy: -137.562374 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -39.432 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: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -440.205438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.205438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.275690 (E_RNA) where: Base-Base interactions energy: -307.899 where: short stacking energy: -135.041 Base-Backbone interact. energy: 0.006 local terms energy: -132.382753 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -39.001 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -435.929658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.929658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.009624 (E_RNA) where: Base-Base interactions energy: -289.537 where: short stacking energy: -131.962 Base-Backbone interact. energy: -0.169 local terms energy: -146.303252 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -43.025 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -390.834106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.834106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.890123 (E_RNA) where: Base-Base interactions energy: -260.482 where: short stacking energy: -115.155 Base-Backbone interact. energy: -0.988 local terms energy: -129.420686 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -31.119 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: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -339.162905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.162905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.204060 (E_RNA) where: Base-Base interactions energy: -223.909 where: short stacking energy: -114.406 Base-Backbone interact. energy: -0.354 local terms energy: -114.941117 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -29.060 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: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -309.329124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.329124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.392028 (E_RNA) where: Base-Base interactions energy: -194.209 where: short stacking energy: -95.639 Base-Backbone interact. energy: -0.016 local terms energy: -115.167407 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -22.430 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -282.957249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.957249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.301863 (E_RNA) where: Base-Base interactions energy: -169.459 where: short stacking energy: -85.084 Base-Backbone interact. energy: -1.228 local terms energy: -112.614571 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -22.452 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: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -252.363316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.363316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.366112 (E_RNA) where: Base-Base interactions energy: -163.659 where: short stacking energy: -81.885 Base-Backbone interact. energy: -0.102 local terms energy: -88.605045 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -13.791 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -233.243750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.243750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.408937 (E_RNA) where: Base-Base interactions energy: -144.902 where: short stacking energy: -58.352 Base-Backbone interact. energy: -0.502 local terms energy: -88.005228 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -12.894 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -6.447 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: 359 Temperature: 0.900000 Total energy: -465.096482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.096482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.114762 (E_RNA) where: Base-Base interactions energy: -312.502 where: short stacking energy: -145.957 Base-Backbone interact. energy: -0.207 local terms energy: -152.406099 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -43.901 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -443.826048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.826048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.037929 (E_RNA) where: Base-Base interactions energy: -309.425 where: short stacking energy: -136.028 Base-Backbone interact. energy: -0.667 local terms energy: -133.945695 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -39.871 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: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -438.048747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.048747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.119182 (E_RNA) where: Base-Base interactions energy: -297.596 where: short stacking energy: -131.190 Base-Backbone interact. energy: -0.018 local terms energy: -140.505229 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -448.063667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.063667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.264527 (E_RNA) where: Base-Base interactions energy: -303.306 where: short stacking energy: -147.988 Base-Backbone interact. energy: -0.003 local terms energy: -144.955329 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -43.228 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -399.479772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.479772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.540294 (E_RNA) where: Base-Base interactions energy: -272.141 where: short stacking energy: -124.436 Base-Backbone interact. energy: -0.727 local terms energy: -126.672215 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -33.800 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -354.915316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.915316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.969798 (E_RNA) where: Base-Base interactions energy: -222.527 where: short stacking energy: -88.835 Base-Backbone interact. energy: -0.122 local terms energy: -132.320874 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -29.575 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: 359 Temperature: 1.200000 Total energy: -326.841959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.841959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.841959 (E_RNA) where: Base-Base interactions energy: -208.115 where: short stacking energy: -112.258 Base-Backbone interact. energy: 0.450 local terms energy: -119.176918 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -25.611 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: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -273.037499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.037499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.202863 (E_RNA) where: Base-Base interactions energy: -168.738 where: short stacking energy: -87.425 Base-Backbone interact. energy: -0.203 local terms energy: -104.261794 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -17.209 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -256.197566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.197566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.210597 (E_RNA) where: Base-Base interactions energy: -151.606 where: short stacking energy: -76.120 Base-Backbone interact. energy: -0.320 local terms energy: -104.284891 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -16.482 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: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -232.071080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.071080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.095528 (E_RNA) where: Base-Base interactions energy: -143.003 where: short stacking energy: -77.044 Base-Backbone interact. energy: -0.764 local terms energy: -88.329359 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -16.617 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: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -460.054737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.054737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.054737 (E_RNA) where: Base-Base interactions energy: -316.527 where: short stacking energy: -138.563 Base-Backbone interact. energy: -0.327 local terms energy: -143.200770 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 0.000 (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: 360 Temperature: 0.950000 Total energy: -435.232442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.232442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.249707 (E_RNA) where: Base-Base interactions energy: -303.874 where: short stacking energy: -142.761 Base-Backbone interact. energy: 0.308 local terms energy: -131.684247 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -39.038 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: 360 Temperature: 1.000000 Total energy: -445.925460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.925460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.974693 (E_RNA) where: Base-Base interactions energy: -302.543 where: short stacking energy: -134.095 Base-Backbone interact. energy: -0.127 local terms energy: -143.304700 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -42.903 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: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -432.956853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.956853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.267115 (E_RNA) where: Base-Base interactions energy: -285.490 where: short stacking energy: -131.124 Base-Backbone interact. energy: -0.008 local terms energy: -147.769143 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -399.849866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.849866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.966230 (E_RNA) where: Base-Base interactions energy: -288.275 where: short stacking energy: -126.854 Base-Backbone interact. energy: -0.221 local terms energy: -111.470432 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -35.526 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -367.348099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.348099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.472209 (E_RNA) where: Base-Base interactions energy: -247.517 where: short stacking energy: -115.495 Base-Backbone interact. energy: -0.262 local terms energy: -119.693176 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -29.217 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -305.509187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.509187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.566680 (E_RNA) where: Base-Base interactions energy: -190.338 where: short stacking energy: -101.669 Base-Backbone interact. energy: -0.326 local terms energy: -114.902173 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -26.691 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: 360 Temperature: 1.250000 Total energy: -262.732041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.732041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.735137 (E_RNA) where: Base-Base interactions energy: -155.483 where: short stacking energy: -73.386 Base-Backbone interact. energy: -0.387 local terms energy: -106.865946 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -13.660 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: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -258.977780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.977780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.033943 (E_RNA) where: Base-Base interactions energy: -164.668 where: short stacking energy: -76.806 Base-Backbone interact. energy: -0.995 local terms energy: -93.371724 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -10.885 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: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -224.943084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.943084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.059526 (E_RNA) where: Base-Base interactions energy: -138.274 where: short stacking energy: -51.349 Base-Backbone interact. energy: -0.211 local terms energy: -86.574683 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -2.599 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: 361 Temperature: 0.900000 Total energy: -461.147541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.147541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.416289 (E_RNA) where: Base-Base interactions energy: -320.862 where: short stacking energy: -144.660 Base-Backbone interact. energy: -0.025 local terms energy: -140.528762 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -449.176047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.176047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.295522 (E_RNA) where: Base-Base interactions energy: -306.112 where: short stacking energy: -154.996 Base-Backbone interact. energy: 0.248 local terms energy: -143.430590 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -439.061542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.061542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.162068 (E_RNA) where: Base-Base interactions energy: -298.820 where: short stacking energy: -134.269 Base-Backbone interact. energy: -0.593 local terms energy: -139.749047 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -40.450 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: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -413.984962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.984962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.097062 (E_RNA) where: Base-Base interactions energy: -276.846 where: short stacking energy: -133.514 Base-Backbone interact. energy: -0.298 local terms energy: -136.953168 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -34.084 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -419.497725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.497725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.574538 (E_RNA) where: Base-Base interactions energy: -287.188 where: short stacking energy: -132.890 Base-Backbone interact. energy: -0.046 local terms energy: -132.340887 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -369.240670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.240670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.742293 (E_RNA) where: Base-Base interactions energy: -249.517 where: short stacking energy: -113.927 Base-Backbone interact. energy: -0.070 local terms energy: -120.155191 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -321.683822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.683822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.716250 (E_RNA) where: Base-Base interactions energy: -215.473 where: short stacking energy: -105.192 Base-Backbone interact. energy: -0.220 local terms energy: -106.023788 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -18.953 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -268.380491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.380491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.459460 (E_RNA) where: Base-Base interactions energy: -152.967 where: short stacking energy: -84.999 Base-Backbone interact. energy: -0.331 local terms energy: -115.162400 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -14.608 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: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -257.737697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.737697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.862274 (E_RNA) where: Base-Base interactions energy: -150.996 where: short stacking energy: -70.911 Base-Backbone interact. energy: -0.382 local terms energy: -106.484126 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -16.531 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: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -243.540530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.540530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.586407 (E_RNA) where: Base-Base interactions energy: -147.145 where: short stacking energy: -78.252 Base-Backbone interact. energy: -1.240 local terms energy: -95.201502 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -11.822 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: 362 Temperature: 0.900000 Total energy: -465.295316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.295316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.505470 (E_RNA) where: Base-Base interactions energy: -300.941 where: short stacking energy: -150.525 Base-Backbone interact. energy: 0.117 local terms energy: -164.681893 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -47.929 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: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -449.669103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.669103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.762110 (E_RNA) where: Base-Base interactions energy: -305.111 where: short stacking energy: -141.121 Base-Backbone interact. energy: -0.214 local terms energy: -144.436721 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -43.231 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: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -439.057659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.057659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.206029 (E_RNA) where: Base-Base interactions energy: -297.716 where: short stacking energy: -136.886 Base-Backbone interact. energy: -0.595 local terms energy: -140.894925 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -40.531 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: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -412.732296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.732296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.799528 (E_RNA) where: Base-Base interactions energy: -280.888 where: short stacking energy: -122.375 Base-Backbone interact. energy: -0.160 local terms energy: -131.752355 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -32.945 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: 362 Temperature: 1.100000 Total energy: -419.696122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.696122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.003323 (E_RNA) where: Base-Base interactions energy: -284.904 where: short stacking energy: -124.444 Base-Backbone interact. energy: -0.541 local terms energy: -134.559249 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -42.185 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: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -407.961184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.961184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.962956 (E_RNA) where: Base-Base interactions energy: -273.560 where: short stacking energy: -121.280 Base-Backbone interact. energy: -0.020 local terms energy: -134.383381 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -33.525 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -270.391306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.391306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.431192 (E_RNA) where: Base-Base interactions energy: -162.284 where: short stacking energy: -76.277 Base-Backbone interact. energy: -0.890 local terms energy: -107.256740 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -9.076 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: 362 Temperature: 1.250000 Total energy: -311.884087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.884087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.180794 (E_RNA) where: Base-Base interactions energy: -206.397 where: short stacking energy: -86.398 Base-Backbone interact. energy: -1.140 local terms energy: -104.643138 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -16.768 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: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -245.528033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.528033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.098431 (E_RNA) where: Base-Base interactions energy: -154.168 where: short stacking energy: -77.524 Base-Backbone interact. energy: -1.082 local terms energy: -90.848297 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -12.844 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -254.822146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.822146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.851483 (E_RNA) where: Base-Base interactions energy: -162.265 where: short stacking energy: -76.643 Base-Backbone interact. energy: 2.653 local terms energy: -95.239390 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -21.580 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -459.026998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.026998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.104061 (E_RNA) where: Base-Base interactions energy: -308.338 where: short stacking energy: -139.163 Base-Backbone interact. energy: -0.510 local terms energy: -150.256445 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -47.991 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: 363 Temperature: 0.950000 Total energy: -445.692526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.692526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.701981 (E_RNA) where: Base-Base interactions energy: -294.568 where: short stacking energy: -137.424 Base-Backbone interact. energy: -0.219 local terms energy: -150.914394 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -42.828 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: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -447.826879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.826879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.846654 (E_RNA) where: Base-Base interactions energy: -303.192 where: short stacking energy: -141.626 Base-Backbone interact. energy: -0.008 local terms energy: -144.647232 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -45.905 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: 363 Temperature: 1.050000 Total energy: -424.980823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.980823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.980823 (E_RNA) where: Base-Base interactions energy: -297.087 where: short stacking energy: -137.845 Base-Backbone interact. energy: -0.015 local terms energy: -127.878151 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -42.800 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: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -416.297623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.297623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.329753 (E_RNA) where: Base-Base interactions energy: -283.583 where: short stacking energy: -122.155 Base-Backbone interact. energy: -0.021 local terms energy: -132.724948 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -398.754853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.754853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.766740 (E_RNA) where: Base-Base interactions energy: -270.369 where: short stacking energy: -119.842 Base-Backbone interact. energy: -0.601 local terms energy: -127.796062 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -34.793 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -333.141862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.141862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.264835 (E_RNA) where: Base-Base interactions energy: -211.209 where: short stacking energy: -93.442 Base-Backbone interact. energy: -0.448 local terms energy: -121.607947 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -29.475 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: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -250.545663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.545663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.616748 (E_RNA) where: Base-Base interactions energy: -150.105 where: short stacking energy: -80.950 Base-Backbone interact. energy: -0.583 local terms energy: -99.928669 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -12.725 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: 363 Temperature: 1.300000 Total energy: -260.831455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.831455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.880134 (E_RNA) where: Base-Base interactions energy: -162.828 where: short stacking energy: -82.022 Base-Backbone interact. energy: -0.061 local terms energy: -97.990646 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -14.470 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: 363 Temperature: 1.350000 Total energy: -275.032111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.032111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.090063 (E_RNA) where: Base-Base interactions energy: -172.110 where: short stacking energy: -77.867 Base-Backbone interact. energy: -0.074 local terms energy: -102.905980 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -16.673 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: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -458.613572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.613572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.677872 (E_RNA) where: Base-Base interactions energy: -317.500 where: short stacking energy: -146.625 Base-Backbone interact. energy: -0.586 local terms energy: -140.592029 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -453.257388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.257388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.538122 (E_RNA) where: Base-Base interactions energy: -310.961 where: short stacking energy: -147.626 Base-Backbone interact. energy: -0.008 local terms energy: -142.569314 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -42.423 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: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -448.247048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.247048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.271285 (E_RNA) where: Base-Base interactions energy: -299.303 where: short stacking energy: -140.973 Base-Backbone interact. energy: -0.740 local terms energy: -148.228176 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -43.902 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: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -426.140278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.140278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.140278 (E_RNA) where: Base-Base interactions energy: -287.212 where: short stacking energy: -120.701 Base-Backbone interact. energy: -1.708 local terms energy: -137.220779 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 0.000 (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: 364 Temperature: 1.100000 Total energy: -388.654791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.654791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.654791 (E_RNA) where: Base-Base interactions energy: -276.450 where: short stacking energy: -120.089 Base-Backbone interact. energy: -0.906 local terms energy: -111.298203 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -30.263 Dist. restrs. and SS energy: 0.000 (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: 364 Temperature: 1.150000 Total energy: -373.843204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.843204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.855078 (E_RNA) where: Base-Base interactions energy: -256.880 where: short stacking energy: -108.594 Base-Backbone interact. energy: -2.298 local terms energy: -114.676749 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -29.097 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -323.004050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.004050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.410625 (E_RNA) where: Base-Base interactions energy: -209.161 where: short stacking energy: -93.492 Base-Backbone interact. energy: -0.190 local terms energy: -114.059077 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -30.356 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -261.577746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.577746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.812598 (E_RNA) where: Base-Base interactions energy: -157.212 where: short stacking energy: -73.207 Base-Backbone interact. energy: 0.742 local terms energy: -105.341983 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -11.305 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: 364 Temperature: 1.300000 Total energy: -290.235322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.235322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.348264 (E_RNA) where: Base-Base interactions energy: -187.341 where: short stacking energy: -95.606 Base-Backbone interact. energy: -0.305 local terms energy: -102.702653 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -24.013 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -229.556139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.556139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.685673 (E_RNA) where: Base-Base interactions energy: -127.197 where: short stacking energy: -67.088 Base-Backbone interact. energy: 1.101 local terms energy: -103.589599 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -16.616 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: 365 Temperature: 0.900000 Total energy: -456.120337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.120337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.120337 (E_RNA) where: Base-Base interactions energy: -304.486 where: short stacking energy: -140.515 Base-Backbone interact. energy: -0.010 local terms energy: -151.624420 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -44.033 Dist. restrs. and SS energy: 0.000 (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: 365 Temperature: 0.950000 Total energy: -447.680538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.680538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.867933 (E_RNA) where: Base-Base interactions energy: -303.703 where: short stacking energy: -141.940 Base-Backbone interact. energy: -0.481 local terms energy: -143.683675 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -43.391 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: 365 Temperature: 1.000000 Total energy: -447.419131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.419131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.546957 (E_RNA) where: Base-Base interactions energy: -298.466 where: short stacking energy: -147.021 Base-Backbone interact. energy: -0.502 local terms energy: -148.578292 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -44.609 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: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -410.727778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.727778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.769464 (E_RNA) where: Base-Base interactions energy: -282.400 where: short stacking energy: -135.217 Base-Backbone interact. energy: -0.326 local terms energy: -128.043891 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -35.016 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -413.472552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.472552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.484122 (E_RNA) where: Base-Base interactions energy: -282.706 where: short stacking energy: -128.706 Base-Backbone interact. energy: 0.159 local terms energy: -130.937326 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -42.306 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: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -307.899834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.899834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.113112 (E_RNA) where: Base-Base interactions energy: -195.447 where: short stacking energy: -108.930 Base-Backbone interact. energy: -0.289 local terms energy: -112.376471 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -27.159 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: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -352.063832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.063832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.234695 (E_RNA) where: Base-Base interactions energy: -233.461 where: short stacking energy: -100.782 Base-Backbone interact. energy: -0.110 local terms energy: -118.663277 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -25.437 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: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -273.089631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.089631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.259851 (E_RNA) where: Base-Base interactions energy: -162.689 where: short stacking energy: -91.507 Base-Backbone interact. energy: -0.383 local terms energy: -110.188122 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -20.856 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -265.168062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.168062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.267994 (E_RNA) where: Base-Base interactions energy: -177.119 where: short stacking energy: -86.923 Base-Backbone interact. energy: -0.304 local terms energy: -87.844439 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -15.437 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -249.501245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.501245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.554216 (E_RNA) where: Base-Base interactions energy: -149.995 where: short stacking energy: -65.504 Base-Backbone interact. energy: 0.052 local terms energy: -99.611291 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -14.563 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: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -452.714473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.714473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.827621 (E_RNA) where: Base-Base interactions energy: -309.649 where: short stacking energy: -145.427 Base-Backbone interact. energy: -1.008 local terms energy: -142.170960 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -43.878 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: 366 Temperature: 0.950000 Total energy: -453.032131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.032131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.125265 (E_RNA) where: Base-Base interactions energy: -312.615 where: short stacking energy: -141.963 Base-Backbone interact. energy: -0.515 local terms energy: -139.995206 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -40.162 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: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -427.035056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.035056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.151700 (E_RNA) where: Base-Base interactions energy: -285.307 where: short stacking energy: -130.993 Base-Backbone interact. energy: -0.054 local terms energy: -141.791157 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -419.236911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.236911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.407953 (E_RNA) where: Base-Base interactions energy: -282.852 where: short stacking energy: -136.448 Base-Backbone interact. energy: -0.554 local terms energy: -136.002346 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -41.776 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -416.412001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.412001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.418585 (E_RNA) where: Base-Base interactions energy: -282.815 where: short stacking energy: -129.341 Base-Backbone interact. energy: -0.258 local terms energy: -133.344670 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -311.280580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.280580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.337730 (E_RNA) where: Base-Base interactions energy: -201.853 where: short stacking energy: -112.972 Base-Backbone interact. energy: -0.157 local terms energy: -109.328473 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -22.758 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -388.687978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.687978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.722682 (E_RNA) where: Base-Base interactions energy: -265.176 where: short stacking energy: -116.952 Base-Backbone interact. energy: -0.307 local terms energy: -123.239755 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -27.892 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: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -314.455056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.455056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.073355 (E_RNA) where: Base-Base interactions energy: -197.924 where: short stacking energy: -90.098 Base-Backbone interact. energy: -0.476 local terms energy: -116.673329 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -26.900 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -250.218844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.218844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.218844 (E_RNA) where: Base-Base interactions energy: -159.051 where: short stacking energy: -89.537 Base-Backbone interact. energy: 1.302 local terms energy: -92.470697 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -12.668 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -18.772 Dist. restrs. and SS energy: 0.000 (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: 366 Temperature: 1.350000 Total energy: -236.493187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.493187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.637010 (E_RNA) where: Base-Base interactions energy: -152.715 where: short stacking energy: -75.709 Base-Backbone interact. energy: -0.613 local terms energy: -83.309213 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -5.039 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: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -459.124772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.124772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.244654 (E_RNA) where: Base-Base interactions energy: -307.234 where: short stacking energy: -137.275 Base-Backbone interact. energy: -0.347 local terms energy: -151.663487 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -43.256 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: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -427.651806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.651806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.651806 (E_RNA) where: Base-Base interactions energy: -292.976 where: short stacking energy: -129.160 Base-Backbone interact. energy: -0.272 local terms energy: -134.404167 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 0.000 (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: 367 Temperature: 1.000000 Total energy: -442.599523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.599523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.613804 (E_RNA) where: Base-Base interactions energy: -299.192 where: short stacking energy: -135.307 Base-Backbone interact. energy: -1.047 local terms energy: -142.374106 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -42.413 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -429.890884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.890884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.900551 (E_RNA) where: Base-Base interactions energy: -286.155 where: short stacking energy: -128.736 Base-Backbone interact. energy: -0.129 local terms energy: -143.616249 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -44.154 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -387.448559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.448559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.785271 (E_RNA) where: Base-Base interactions energy: -269.547 where: short stacking energy: -122.581 Base-Backbone interact. energy: -0.529 local terms energy: -117.709313 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -31.525 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: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -400.576579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.576579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.594385 (E_RNA) where: Base-Base interactions energy: -266.832 where: short stacking energy: -111.761 Base-Backbone interact. energy: 1.686 local terms energy: -135.448715 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -315.101344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.101344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.263238 (E_RNA) where: Base-Base interactions energy: -213.791 where: short stacking energy: -109.496 Base-Backbone interact. energy: 0.553 local terms energy: -102.025785 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -5.478 tors. eta vs tors. theta energy: -27.391 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: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -365.250312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.250312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.268008 (E_RNA) where: Base-Base interactions energy: -246.925 where: short stacking energy: -125.270 Base-Backbone interact. energy: -0.022 local terms energy: -118.321109 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -37.266 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: 367 Temperature: 1.300000 Total energy: -229.035730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.035730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.255482 (E_RNA) where: Base-Base interactions energy: -135.822 where: short stacking energy: -64.827 Base-Backbone interact. energy: 0.029 local terms energy: -93.462252 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -7.287 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -257.910670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.910670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.036314 (E_RNA) where: Base-Base interactions energy: -162.229 where: short stacking energy: -86.037 Base-Backbone interact. energy: 0.217 local terms energy: -96.024255 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -17.181 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: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -454.062484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.062484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.095116 (E_RNA) where: Base-Base interactions energy: -310.940 where: short stacking energy: -153.561 Base-Backbone interact. energy: -0.192 local terms energy: -142.963390 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -414.773610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.773610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.817474 (E_RNA) where: Base-Base interactions energy: -276.303 where: short stacking energy: -139.183 Base-Backbone interact. energy: -0.273 local terms energy: -138.241883 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -39.344 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: 368 Temperature: 1.000000 Total energy: -455.521390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.521390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.600423 (E_RNA) where: Base-Base interactions energy: -320.442 where: short stacking energy: -150.042 Base-Backbone interact. energy: 0.104 local terms energy: -135.262249 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -430.575828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.575828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.585655 (E_RNA) where: Base-Base interactions energy: -289.297 where: short stacking energy: -132.812 Base-Backbone interact. energy: -0.445 local terms energy: -140.844099 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -41.968 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -414.770218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.770218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.066939 (E_RNA) where: Base-Base interactions energy: -281.173 where: short stacking energy: -136.739 Base-Backbone interact. energy: -0.020 local terms energy: -133.873962 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -35.443 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: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -392.595095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.595095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.633978 (E_RNA) where: Base-Base interactions energy: -262.243 where: short stacking energy: -112.226 Base-Backbone interact. energy: -0.203 local terms energy: -130.187756 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -328.080164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.080164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.087789 (E_RNA) where: Base-Base interactions energy: -217.974 where: short stacking energy: -106.390 Base-Backbone interact. energy: -0.941 local terms energy: -109.172537 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -18.919 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -336.664597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.664597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.767680 (E_RNA) where: Base-Base interactions energy: -215.029 where: short stacking energy: -98.332 Base-Backbone interact. energy: -0.803 local terms energy: -120.935291 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -29.501 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: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -282.487595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.487595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.510435 (E_RNA) where: Base-Base interactions energy: -192.549 where: short stacking energy: -83.790 Base-Backbone interact. energy: 0.235 local terms energy: -90.195918 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -20.689 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: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -211.527663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.527663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.606236 (E_RNA) where: Base-Base interactions energy: -127.632 where: short stacking energy: -57.235 Base-Backbone interact. energy: -0.709 local terms energy: -83.265536 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -4.514 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: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -453.212261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.212261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.376034 (E_RNA) where: Base-Base interactions energy: -309.411 where: short stacking energy: -148.605 Base-Backbone interact. energy: -0.864 local terms energy: -143.101057 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -41.411 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -455.940689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.940689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.968886 (E_RNA) where: Base-Base interactions energy: -307.385 where: short stacking energy: -138.547 Base-Backbone interact. energy: -0.008 local terms energy: -148.575839 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -422.743305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.743305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.780884 (E_RNA) where: Base-Base interactions energy: -280.338 where: short stacking energy: -128.056 Base-Backbone interact. energy: -0.011 local terms energy: -142.431331 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -436.153048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.153048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.297146 (E_RNA) where: Base-Base interactions energy: -295.906 where: short stacking energy: -137.537 Base-Backbone interact. energy: -0.023 local terms energy: -140.367411 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -44.833 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: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -394.540516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.540516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.616185 (E_RNA) where: Base-Base interactions energy: -268.373 where: short stacking energy: -126.506 Base-Backbone interact. energy: -0.221 local terms energy: -126.022220 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -392.922998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.922998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.071361 (E_RNA) where: Base-Base interactions energy: -258.838 where: short stacking energy: -109.061 Base-Backbone interact. energy: -0.010 local terms energy: -134.222582 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -29.463 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -327.866622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.866622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.049540 (E_RNA) where: Base-Base interactions energy: -207.095 where: short stacking energy: -104.121 Base-Backbone interact. energy: -0.631 local terms energy: -120.323089 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -31.677 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -330.011430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.011430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.183481 (E_RNA) where: Base-Base interactions energy: -218.645 where: short stacking energy: -114.756 Base-Backbone interact. energy: 0.844 local terms energy: -112.381937 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -29.418 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: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -249.783030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.783030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.880855 (E_RNA) where: Base-Base interactions energy: -155.649 where: short stacking energy: -70.600 Base-Backbone interact. energy: -0.346 local terms energy: -93.886114 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -17.486 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -227.031527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.031527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.056040 (E_RNA) where: Base-Base interactions energy: -134.301 where: short stacking energy: -63.176 Base-Backbone interact. energy: 0.597 local terms energy: -93.351639 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -11.146 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: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -466.092460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.092460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.092460 (E_RNA) where: Base-Base interactions energy: -316.496 where: short stacking energy: -139.083 Base-Backbone interact. energy: -0.068 local terms energy: -149.528361 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: 0.000 (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: 370 Temperature: 0.950000 Total energy: -464.658262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.658262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.668275 (E_RNA) where: Base-Base interactions energy: -314.153 where: short stacking energy: -147.149 Base-Backbone interact. energy: -0.019 local terms energy: -150.495645 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -42.248 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: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -442.097493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.097493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.097493 (E_RNA) where: Base-Base interactions energy: -306.447 where: short stacking energy: -145.414 Base-Backbone interact. energy: -0.649 local terms energy: -135.001558 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -42.906 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: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -421.760190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.760190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.239377 (E_RNA) where: Base-Base interactions energy: -282.535 where: short stacking energy: -138.035 Base-Backbone interact. energy: -0.223 local terms energy: -139.481178 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -407.928322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.928322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.928322 (E_RNA) where: Base-Base interactions energy: -277.936 where: short stacking energy: -130.461 Base-Backbone interact. energy: -0.008 local terms energy: -129.984167 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -36.762 Dist. restrs. and SS energy: 0.000 (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: 370 Temperature: 1.150000 Total energy: -384.307938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.307938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.353417 (E_RNA) where: Base-Base interactions energy: -258.244 where: short stacking energy: -113.289 Base-Backbone interact. energy: -0.724 local terms energy: -125.385594 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -31.784 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: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -337.327564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.327564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.403980 (E_RNA) where: Base-Base interactions energy: -224.360 where: short stacking energy: -98.573 Base-Backbone interact. energy: -0.349 local terms energy: -112.694370 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -20.540 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: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -313.489899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.489899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.563188 (E_RNA) where: Base-Base interactions energy: -205.837 where: short stacking energy: -79.093 Base-Backbone interact. energy: -0.491 local terms energy: -107.235806 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -10.530 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -249.607414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.607414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.629371 (E_RNA) where: Base-Base interactions energy: -151.914 where: short stacking energy: -75.153 Base-Backbone interact. energy: -0.149 local terms energy: -97.565633 where: bonds (distance) C4'-P energy: -12.307 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -15.669 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -249.127746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.127746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.127746 (E_RNA) where: Base-Base interactions energy: -162.860 where: short stacking energy: -90.804 Base-Backbone interact. energy: -0.546 local terms energy: -85.722705 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -10.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -453.069608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.069608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.208573 (E_RNA) where: Base-Base interactions energy: -306.050 where: short stacking energy: -141.292 Base-Backbone interact. energy: -0.035 local terms energy: -147.123851 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -43.360 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: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -451.378212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.378212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.420446 (E_RNA) where: Base-Base interactions energy: -306.646 where: short stacking energy: -138.478 Base-Backbone interact. energy: 2.132 local terms energy: -146.906769 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -39.685 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: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -457.917356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.917356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.972425 (E_RNA) where: Base-Base interactions energy: -307.219 where: short stacking energy: -147.654 Base-Backbone interact. energy: -0.311 local terms energy: -150.442943 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -46.082 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: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -431.887608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.887608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.103558 (E_RNA) where: Base-Base interactions energy: -293.518 where: short stacking energy: -133.979 Base-Backbone interact. energy: -0.596 local terms energy: -137.990172 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -37.529 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: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -416.054970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.054970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.054970 (E_RNA) where: Base-Base interactions energy: -276.619 where: short stacking energy: -122.903 Base-Backbone interact. energy: -0.292 local terms energy: -139.144097 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -40.474 Dist. restrs. and SS energy: 0.000 (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: 371 Temperature: 1.150000 Total energy: -358.048893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.048893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.054192 (E_RNA) where: Base-Base interactions energy: -237.320 where: short stacking energy: -105.351 Base-Backbone interact. energy: -0.155 local terms energy: -120.579916 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -28.843 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: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -325.309660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.309660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.341403 (E_RNA) where: Base-Base interactions energy: -218.179 where: short stacking energy: -98.988 Base-Backbone interact. energy: 0.949 local terms energy: -108.111287 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -13.903 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -24.333 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: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -261.326567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.326567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.326567 (E_RNA) where: Base-Base interactions energy: -159.770 where: short stacking energy: -85.544 Base-Backbone interact. energy: 0.378 local terms energy: -101.934982 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -14.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -292.989825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.989825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.989825 (E_RNA) where: Base-Base interactions energy: -183.539 where: short stacking energy: -87.057 Base-Backbone interact. energy: -1.422 local terms energy: -108.029194 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -17.503 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -248.624297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.624297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.759517 (E_RNA) where: Base-Base interactions energy: -148.100 where: short stacking energy: -71.094 Base-Backbone interact. energy: -0.411 local terms energy: -100.248527 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -16.154 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: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -463.342354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.342354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.702887 (E_RNA) where: Base-Base interactions energy: -323.831 where: short stacking energy: -154.872 Base-Backbone interact. energy: -0.005 local terms energy: -139.867462 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -447.373513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.373513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.609435 (E_RNA) where: Base-Base interactions energy: -299.135 where: short stacking energy: -143.929 Base-Backbone interact. energy: 0.892 local terms energy: -149.365727 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -42.675 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: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -429.512824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.512824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.512824 (E_RNA) where: Base-Base interactions energy: -292.968 where: short stacking energy: -132.027 Base-Backbone interact. energy: -1.235 local terms energy: -135.309430 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -43.057 Dist. restrs. and SS energy: 0.000 (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: 372 Temperature: 1.050000 Total energy: -424.463370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.463370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.465227 (E_RNA) where: Base-Base interactions energy: -288.165 where: short stacking energy: -134.819 Base-Backbone interact. energy: -0.003 local terms energy: -136.297322 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -38.637 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: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -428.095854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.095854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.150799 (E_RNA) where: Base-Base interactions energy: -289.006 where: short stacking energy: -127.320 Base-Backbone interact. energy: -0.045 local terms energy: -139.099521 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -374.375400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.375400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.416805 (E_RNA) where: Base-Base interactions energy: -243.500 where: short stacking energy: -113.865 Base-Backbone interact. energy: -0.210 local terms energy: -130.706677 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -31.624 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: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -330.973331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.973331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.028817 (E_RNA) where: Base-Base interactions energy: -205.116 where: short stacking energy: -99.589 Base-Backbone interact. energy: -0.959 local terms energy: -124.953093 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -23.503 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: 372 Temperature: 1.250000 Total energy: -261.550043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.550043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.692125 (E_RNA) where: Base-Base interactions energy: -157.770 where: short stacking energy: -85.239 Base-Backbone interact. energy: -0.886 local terms energy: -103.036353 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -21.820 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -251.536752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.536752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.548479 (E_RNA) where: Base-Base interactions energy: -144.712 where: short stacking energy: -80.803 Base-Backbone interact. energy: -0.815 local terms energy: -106.020850 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -14.737 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -263.005434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.005434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.408201 (E_RNA) where: Base-Base interactions energy: -171.191 where: short stacking energy: -85.628 Base-Backbone interact. energy: 1.344 local terms energy: -93.561256 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -20.229 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: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -450.467517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.467517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.506450 (E_RNA) where: Base-Base interactions energy: -311.163 where: short stacking energy: -142.656 Base-Backbone interact. energy: -1.421 local terms energy: -137.922811 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -43.708 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: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -435.694281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.694281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.745456 (E_RNA) where: Base-Base interactions energy: -290.429 where: short stacking energy: -127.572 Base-Backbone interact. energy: -0.399 local terms energy: -144.917495 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -37.326 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: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -441.685415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.685415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.698437 (E_RNA) where: Base-Base interactions energy: -300.606 where: short stacking energy: -139.467 Base-Backbone interact. energy: -0.016 local terms energy: -141.077263 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -41.696 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: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -429.898996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.898996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.924929 (E_RNA) where: Base-Base interactions energy: -296.886 where: short stacking energy: -129.258 Base-Backbone interact. energy: -0.430 local terms energy: -132.608859 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -42.824 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -396.234742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.234742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.234742 (E_RNA) where: Base-Base interactions energy: -263.336 where: short stacking energy: -119.450 Base-Backbone interact. energy: -0.125 local terms energy: -132.773563 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -33.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -356.897775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.897775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.936511 (E_RNA) where: Base-Base interactions energy: -246.817 where: short stacking energy: -112.212 Base-Backbone interact. energy: -0.656 local terms energy: -109.463711 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -24.301 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: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -320.610280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.610280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.790665 (E_RNA) where: Base-Base interactions energy: -209.054 where: short stacking energy: -92.789 Base-Backbone interact. energy: -0.666 local terms energy: -111.070839 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -25.090 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -275.400487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.400487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.545061 (E_RNA) where: Base-Base interactions energy: -175.227 where: short stacking energy: -94.951 Base-Backbone interact. energy: -0.513 local terms energy: -99.804910 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -14.972 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -257.127243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.127243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.355513 (E_RNA) where: Base-Base interactions energy: -156.736 where: short stacking energy: -83.884 Base-Backbone interact. energy: -0.603 local terms energy: -100.016221 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -18.409 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: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -250.592032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.592032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.680379 (E_RNA) where: Base-Base interactions energy: -150.664 where: short stacking energy: -74.744 Base-Backbone interact. energy: -0.178 local terms energy: -99.839096 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -16.209 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: 374 Temperature: 0.900000 Total energy: -462.432817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.432817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.432817 (E_RNA) where: Base-Base interactions energy: -319.434 where: short stacking energy: -147.997 Base-Backbone interact. energy: -0.025 local terms energy: -142.973841 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -38.393 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: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -446.726979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.726979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.752354 (E_RNA) where: Base-Base interactions energy: -307.263 where: short stacking energy: -137.004 Base-Backbone interact. energy: -0.997 local terms energy: -138.492145 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -34.509 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -447.986685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.986685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.060019 (E_RNA) where: Base-Base interactions energy: -306.353 where: short stacking energy: -143.703 Base-Backbone interact. energy: -0.044 local terms energy: -141.663218 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -436.367990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.367990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.372815 (E_RNA) where: Base-Base interactions energy: -285.381 where: short stacking energy: -136.010 Base-Backbone interact. energy: -0.215 local terms energy: -150.776532 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -43.548 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: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -409.314607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.314607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.377711 (E_RNA) where: Base-Base interactions energy: -279.805 where: short stacking energy: -121.912 Base-Backbone interact. energy: -0.437 local terms energy: -129.136567 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -36.580 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: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -379.201123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.201123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.231337 (E_RNA) where: Base-Base interactions energy: -248.453 where: short stacking energy: -118.485 Base-Backbone interact. energy: -0.797 local terms energy: -129.981596 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -35.061 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: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -372.606535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.606535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.762669 (E_RNA) where: Base-Base interactions energy: -250.841 where: short stacking energy: -124.787 Base-Backbone interact. energy: -0.083 local terms energy: -121.838366 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -34.027 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: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -286.387920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.387920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.496993 (E_RNA) where: Base-Base interactions energy: -174.934 where: short stacking energy: -92.693 Base-Backbone interact. energy: 0.005 local terms energy: -111.568132 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -24.289 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -268.516541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.516541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.720804 (E_RNA) where: Base-Base interactions energy: -162.521 where: short stacking energy: -77.289 Base-Backbone interact. energy: 0.103 local terms energy: -106.302332 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -15.069 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: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -236.987867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.987867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.325834 (E_RNA) where: Base-Base interactions energy: -139.581 where: short stacking energy: -71.829 Base-Backbone interact. energy: 2.122 local terms energy: -99.867199 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -10.713 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -464.900187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.900187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.911919 (E_RNA) where: Base-Base interactions energy: -314.310 where: short stacking energy: -138.208 Base-Backbone interact. energy: -0.836 local terms energy: -149.765824 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -43.763 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: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -446.954337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.954337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.017761 (E_RNA) where: Base-Base interactions energy: -307.930 where: short stacking energy: -133.003 Base-Backbone interact. energy: -0.523 local terms energy: -138.565120 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -37.901 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: 375 Temperature: 1.000000 Total energy: -433.616142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.616142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.750048 (E_RNA) where: Base-Base interactions energy: -290.671 where: short stacking energy: -136.170 Base-Backbone interact. energy: -0.284 local terms energy: -142.795125 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -419.243538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.243538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.284097 (E_RNA) where: Base-Base interactions energy: -280.333 where: short stacking energy: -121.621 Base-Backbone interact. energy: -0.201 local terms energy: -138.749745 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -39.084 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: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -408.934928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.934928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.954011 (E_RNA) where: Base-Base interactions energy: -283.168 where: short stacking energy: -133.217 Base-Backbone interact. energy: -0.862 local terms energy: -124.923563 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -360.595378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.595378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.676968 (E_RNA) where: Base-Base interactions energy: -241.308 where: short stacking energy: -112.846 Base-Backbone interact. energy: -0.719 local terms energy: -118.650401 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -33.792 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -382.164692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.164692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.307341 (E_RNA) where: Base-Base interactions energy: -258.399 where: short stacking energy: -131.977 Base-Backbone interact. energy: 0.439 local terms energy: -124.347929 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -302.748241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.748241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.906468 (E_RNA) where: Base-Base interactions energy: -210.469 where: short stacking energy: -86.992 Base-Backbone interact. energy: 0.413 local terms energy: -92.849692 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -20.071 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -255.496387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.496387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.524783 (E_RNA) where: Base-Base interactions energy: -156.135 where: short stacking energy: -70.498 Base-Backbone interact. energy: -0.480 local terms energy: -98.909362 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -10.296 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -238.771701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.771701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.826794 (E_RNA) where: Base-Base interactions energy: -143.402 where: short stacking energy: -67.295 Base-Backbone interact. energy: 0.787 local terms energy: -96.211846 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -9.844 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: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -449.345762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.345762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.378121 (E_RNA) where: Base-Base interactions energy: -308.479 where: short stacking energy: -138.414 Base-Backbone interact. energy: -0.024 local terms energy: -140.875139 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -449.048432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.048432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.502808 (E_RNA) where: Base-Base interactions energy: -296.271 where: short stacking energy: -136.002 Base-Backbone interact. energy: -0.917 local terms energy: -152.315616 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -445.672937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.672937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.766148 (E_RNA) where: Base-Base interactions energy: -308.237 where: short stacking energy: -151.775 Base-Backbone interact. energy: 0.954 local terms energy: -138.483643 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -44.119 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -413.469586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.469586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.606069 (E_RNA) where: Base-Base interactions energy: -289.117 where: short stacking energy: -130.020 Base-Backbone interact. energy: -0.414 local terms energy: -124.074872 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -413.860828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.860828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.196250 (E_RNA) where: Base-Base interactions energy: -286.034 where: short stacking energy: -131.183 Base-Backbone interact. energy: -0.929 local terms energy: -127.234102 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -361.550233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.550233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.723363 (E_RNA) where: Base-Base interactions energy: -249.626 where: short stacking energy: -114.485 Base-Backbone interact. energy: -0.058 local terms energy: -112.039361 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -31.155 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: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -318.412868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.412868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.542272 (E_RNA) where: Base-Base interactions energy: -213.493 where: short stacking energy: -98.445 Base-Backbone interact. energy: -1.535 local terms energy: -103.514265 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -21.771 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: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -355.900053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.900053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.960381 (E_RNA) where: Base-Base interactions energy: -243.042 where: short stacking energy: -116.669 Base-Backbone interact. energy: -0.139 local terms energy: -112.779138 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -35.316 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: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -249.819981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.819981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.841095 (E_RNA) where: Base-Base interactions energy: -141.538 where: short stacking energy: -70.778 Base-Backbone interact. energy: -2.310 local terms energy: -105.993890 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -15.440 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -238.136830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.136830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.180518 (E_RNA) where: Base-Base interactions energy: -147.794 where: short stacking energy: -76.282 Base-Backbone interact. energy: -0.434 local terms energy: -89.952508 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -10.245 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: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -450.332940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.332940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.418639 (E_RNA) where: Base-Base interactions energy: -302.647 where: short stacking energy: -133.437 Base-Backbone interact. energy: -0.015 local terms energy: -147.756806 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -43.013 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: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -454.769556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.769556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.037444 (E_RNA) where: Base-Base interactions energy: -305.638 where: short stacking energy: -133.677 Base-Backbone interact. energy: -0.351 local terms energy: -149.048767 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -42.898 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -450.617233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.617233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.949991 (E_RNA) where: Base-Base interactions energy: -295.188 where: short stacking energy: -145.814 Base-Backbone interact. energy: -0.282 local terms energy: -155.479957 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -45.134 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: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -421.781035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.781035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.795840 (E_RNA) where: Base-Base interactions energy: -292.553 where: short stacking energy: -131.226 Base-Backbone interact. energy: -0.825 local terms energy: -128.418140 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -32.522 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: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -407.025187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.025187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.025187 (E_RNA) where: Base-Base interactions energy: -268.681 where: short stacking energy: -129.303 Base-Backbone interact. energy: -0.109 local terms energy: -138.234297 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 0.000 (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: 377 Temperature: 1.150000 Total energy: -385.671202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.671202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.702483 (E_RNA) where: Base-Base interactions energy: -262.091 where: short stacking energy: -129.273 Base-Backbone interact. energy: 0.324 local terms energy: -123.935764 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -32.363 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: 377 Temperature: 1.200000 Total energy: -307.717368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.717368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.844588 (E_RNA) where: Base-Base interactions energy: -203.722 where: short stacking energy: -90.726 Base-Backbone interact. energy: -0.505 local terms energy: -103.617288 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -17.134 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: 377 Temperature: 1.250000 Total energy: -368.145899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.145899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.182969 (E_RNA) where: Base-Base interactions energy: -247.652 where: short stacking energy: -109.228 Base-Backbone interact. energy: -0.314 local terms energy: -120.217174 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -30.825 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -301.262011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.262011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.626891 (E_RNA) where: Base-Base interactions energy: -185.461 where: short stacking energy: -83.801 Base-Backbone interact. energy: -0.674 local terms energy: -115.491539 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -20.148 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: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -249.286944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.286944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.396287 (E_RNA) where: Base-Base interactions energy: -143.865 where: short stacking energy: -79.287 Base-Backbone interact. energy: -0.319 local terms energy: -105.211693 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -17.430 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -460.665084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.665084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.294124 (E_RNA) where: Base-Base interactions energy: -311.578 where: short stacking energy: -132.472 Base-Backbone interact. energy: -0.171 local terms energy: -149.545262 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -448.470917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.470917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.470917 (E_RNA) where: Base-Base interactions energy: -301.651 where: short stacking energy: -132.379 Base-Backbone interact. energy: -0.110 local terms energy: -146.709355 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -42.891 Dist. restrs. and SS energy: 0.000 (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: 378 Temperature: 1.000000 Total energy: -423.159986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.159986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.227199 (E_RNA) where: Base-Base interactions energy: -296.306 where: short stacking energy: -131.385 Base-Backbone interact. energy: -1.575 local terms energy: -125.346085 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -38.353 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: 378 Temperature: 1.050000 Total energy: -426.157329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.157329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.223392 (E_RNA) where: Base-Base interactions energy: -294.224 where: short stacking energy: -123.381 Base-Backbone interact. energy: -1.881 local terms energy: -130.118080 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -38.817 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: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -384.521015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.521015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.521015 (E_RNA) where: Base-Base interactions energy: -256.275 where: short stacking energy: -110.794 Base-Backbone interact. energy: 1.064 local terms energy: -129.310508 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -32.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -362.933623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.933623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.119877 (E_RNA) where: Base-Base interactions energy: -233.593 where: short stacking energy: -110.802 Base-Backbone interact. energy: -0.543 local terms energy: -128.984305 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -29.196 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: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -349.350285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.350285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.396795 (E_RNA) where: Base-Base interactions energy: -237.085 where: short stacking energy: -111.741 Base-Backbone interact. energy: -0.401 local terms energy: -111.910848 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -37.660 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: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -292.011796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.011796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.137326 (E_RNA) where: Base-Base interactions energy: -186.396 where: short stacking energy: -86.732 Base-Backbone interact. energy: -0.772 local terms energy: -104.968437 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -15.304 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: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -265.874606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.874606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.882724 (E_RNA) where: Base-Base interactions energy: -165.215 where: short stacking energy: -84.953 Base-Backbone interact. energy: -1.185 local terms energy: -99.482444 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -16.560 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -254.084585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.084585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.084585 (E_RNA) where: Base-Base interactions energy: -154.058 where: short stacking energy: -71.445 Base-Backbone interact. energy: -1.746 local terms energy: -98.281530 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -7.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -457.540098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.540098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.574289 (E_RNA) where: Base-Base interactions energy: -314.717 where: short stacking energy: -145.436 Base-Backbone interact. energy: -0.724 local terms energy: -142.133006 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -446.143911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.143911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.352117 (E_RNA) where: Base-Base interactions energy: -306.554 where: short stacking energy: -143.981 Base-Backbone interact. energy: -0.002 local terms energy: -139.796198 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -431.337095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.337095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.405310 (E_RNA) where: Base-Base interactions energy: -291.155 where: short stacking energy: -146.975 Base-Backbone interact. energy: -0.734 local terms energy: -139.516735 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -42.334 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: 379 Temperature: 1.050000 Total energy: -410.598351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.598351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.598351 (E_RNA) where: Base-Base interactions energy: -282.334 where: short stacking energy: -129.341 Base-Backbone interact. energy: -0.598 local terms energy: -127.667129 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 0.000 (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: 379 Temperature: 1.100000 Total energy: -408.415095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.415095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.476854 (E_RNA) where: Base-Base interactions energy: -268.301 where: short stacking energy: -139.320 Base-Backbone interact. energy: -0.195 local terms energy: -139.980856 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -40.010 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: 379 Temperature: 1.150000 Total energy: -395.763154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.763154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.193148 (E_RNA) where: Base-Base interactions energy: -276.306 where: short stacking energy: -132.186 Base-Backbone interact. energy: -1.220 local terms energy: -118.667376 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -360.018600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.018600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.065083 (E_RNA) where: Base-Base interactions energy: -245.269 where: short stacking energy: -115.134 Base-Backbone interact. energy: -0.594 local terms energy: -114.201650 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -33.402 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: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -291.017038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.017038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.267055 (E_RNA) where: Base-Base interactions energy: -178.083 where: short stacking energy: -85.976 Base-Backbone interact. energy: -0.356 local terms energy: -112.827815 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -26.747 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: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -270.912064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.912064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.051749 (E_RNA) where: Base-Base interactions energy: -176.425 where: short stacking energy: -78.393 Base-Backbone interact. energy: -0.085 local terms energy: -94.541412 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -14.473 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -271.416352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.416352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.435316 (E_RNA) where: Base-Base interactions energy: -178.106 where: short stacking energy: -81.878 Base-Backbone interact. energy: 0.572 local terms energy: -93.900740 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -17.172 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: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -457.761677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.761677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.617934 (E_RNA) where: Base-Base interactions energy: -316.046 where: short stacking energy: -142.215 Base-Backbone interact. energy: -0.012 local terms energy: -143.560099 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -41.375 Dist. restrs. and SS energy: 1.856 (S_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: 380 Temperature: 0.950000 Total energy: -439.630521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.630521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.741752 (E_RNA) where: Base-Base interactions energy: -299.001 where: short stacking energy: -138.959 Base-Backbone interact. energy: -0.178 local terms energy: -140.563283 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -38.165 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: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -411.756401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.756401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.798406 (E_RNA) where: Base-Base interactions energy: -281.722 where: short stacking energy: -116.105 Base-Backbone interact. energy: -0.683 local terms energy: -129.393518 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -425.030645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.030645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.032333 (E_RNA) where: Base-Base interactions energy: -295.148 where: short stacking energy: -133.878 Base-Backbone interact. energy: -0.295 local terms energy: -129.589052 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -36.195 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: 380 Temperature: 1.100000 Total energy: -391.740181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.740181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.980515 (E_RNA) where: Base-Base interactions energy: -254.584 where: short stacking energy: -115.887 Base-Backbone interact. energy: -0.206 local terms energy: -137.190608 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -34.780 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: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -378.412652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.412652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.480251 (E_RNA) where: Base-Base interactions energy: -264.770 where: short stacking energy: -123.653 Base-Backbone interact. energy: -0.561 local terms energy: -113.148908 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -357.143106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.143106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.262294 (E_RNA) where: Base-Base interactions energy: -248.859 where: short stacking energy: -119.279 Base-Backbone interact. energy: -1.264 local terms energy: -107.138843 where: bonds (distance) C4'-P energy: -14.054 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -26.286 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: 380 Temperature: 1.250000 Total energy: -326.386199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.386199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.416956 (E_RNA) where: Base-Base interactions energy: -204.022 where: short stacking energy: -108.778 Base-Backbone interact. energy: -1.638 local terms energy: -120.757449 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -31.565 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: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -298.740128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.740128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.890517 (E_RNA) where: Base-Base interactions energy: -193.944 where: short stacking energy: -103.467 Base-Backbone interact. energy: -0.320 local terms energy: -104.626836 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -19.844 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: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -255.217769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.217769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.264241 (E_RNA) where: Base-Base interactions energy: -156.802 where: short stacking energy: -76.184 Base-Backbone interact. energy: -0.716 local terms energy: -97.745486 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -14.124 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -471.164460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.164460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.991864 (E_RNA) where: Base-Base interactions energy: -322.919 where: short stacking energy: -142.759 Base-Backbone interact. energy: -0.058 local terms energy: -149.014164 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -433.662307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.662307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.662307 (E_RNA) where: Base-Base interactions energy: -299.488 where: short stacking energy: -135.151 Base-Backbone interact. energy: 0.303 local terms energy: -134.477591 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 0.000 (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: 381 Temperature: 1.000000 Total energy: -432.769839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.769839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.838060 (E_RNA) where: Base-Base interactions energy: -288.730 where: short stacking energy: -141.187 Base-Backbone interact. energy: -0.255 local terms energy: -143.852835 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -41.470 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: 381 Temperature: 1.050000 Total energy: -387.726776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.726776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.816004 (E_RNA) where: Base-Base interactions energy: -262.764 where: short stacking energy: -115.666 Base-Backbone interact. energy: -0.802 local terms energy: -124.249780 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -29.615 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: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -394.288779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.288779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.343284 (E_RNA) where: Base-Base interactions energy: -271.975 where: short stacking energy: -129.459 Base-Backbone interact. energy: -0.008 local terms energy: -122.359947 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -36.261 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -383.918611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.918611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.962628 (E_RNA) where: Base-Base interactions energy: -255.619 where: short stacking energy: -116.435 Base-Backbone interact. energy: -0.141 local terms energy: -128.202785 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -27.846 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: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -323.367233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.367233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.414529 (E_RNA) where: Base-Base interactions energy: -219.653 where: short stacking energy: -87.071 Base-Backbone interact. energy: -0.435 local terms energy: -103.326109 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -25.045 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: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -326.135257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.135257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.316184 (E_RNA) where: Base-Base interactions energy: -204.749 where: short stacking energy: -98.379 Base-Backbone interact. energy: -0.874 local terms energy: -120.694119 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -30.719 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: 381 Temperature: 1.300000 Total energy: -275.863773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.863773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.165782 (E_RNA) where: Base-Base interactions energy: -163.544 where: short stacking energy: -76.681 Base-Backbone interact. energy: -0.037 local terms energy: -112.584350 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -18.070 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -273.919275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.919275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.060444 (E_RNA) where: Base-Base interactions energy: -176.435 where: short stacking energy: -84.751 Base-Backbone interact. energy: 0.315 local terms energy: -97.940868 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -16.298 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: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -444.886642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.886642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.886642 (E_RNA) where: Base-Base interactions energy: -301.121 where: short stacking energy: -134.095 Base-Backbone interact. energy: 1.220 local terms energy: -144.985426 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 0.000 (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: 382 Temperature: 0.950000 Total energy: -454.590952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.590952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.630519 (E_RNA) where: Base-Base interactions energy: -318.929 where: short stacking energy: -141.867 Base-Backbone interact. energy: -0.327 local terms energy: -135.374185 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -39.909 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: 382 Temperature: 1.000000 Total energy: -439.144667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.144667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.222177 (E_RNA) where: Base-Base interactions energy: -298.498 where: short stacking energy: -129.825 Base-Backbone interact. energy: -0.208 local terms energy: -140.515664 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -413.299051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.299051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.308090 (E_RNA) where: Base-Base interactions energy: -282.628 where: short stacking energy: -133.705 Base-Backbone interact. energy: -0.139 local terms energy: -130.540345 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -420.457463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.457463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.685835 (E_RNA) where: Base-Base interactions energy: -284.961 where: short stacking energy: -143.328 Base-Backbone interact. energy: -0.053 local terms energy: -135.671020 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -40.647 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -389.205326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.205326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.272309 (E_RNA) where: Base-Base interactions energy: -257.236 where: short stacking energy: -122.954 Base-Backbone interact. energy: -0.033 local terms energy: -132.003318 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -37.623 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: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -329.802445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.802445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.847933 (E_RNA) where: Base-Base interactions energy: -205.978 where: short stacking energy: -104.786 Base-Backbone interact. energy: -0.137 local terms energy: -123.733281 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -31.284 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: 382 Temperature: 1.250000 Total energy: -281.049565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.049565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.119632 (E_RNA) where: Base-Base interactions energy: -168.789 where: short stacking energy: -71.767 Base-Backbone interact. energy: -0.070 local terms energy: -112.260597 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -19.983 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: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -279.036235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.036235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.297829 (E_RNA) where: Base-Base interactions energy: -180.264 where: short stacking energy: -82.456 Base-Backbone interact. energy: 1.012 local terms energy: -100.045034 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -19.167 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: 382 Temperature: 1.350000 Total energy: -274.799624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.799624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.855182 (E_RNA) where: Base-Base interactions energy: -186.901 where: short stacking energy: -83.575 Base-Backbone interact. energy: 0.979 local terms energy: -88.933022 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -15.905 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: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -448.106822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.106822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.123224 (E_RNA) where: Base-Base interactions energy: -312.252 where: short stacking energy: -138.438 Base-Backbone interact. energy: -0.354 local terms energy: -135.518011 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -449.056811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.056811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.087853 (E_RNA) where: Base-Base interactions energy: -304.230 where: short stacking energy: -139.940 Base-Backbone interact. energy: -1.041 local terms energy: -143.817598 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -39.410 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: 383 Temperature: 1.000000 Total energy: -423.434949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.434949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.446876 (E_RNA) where: Base-Base interactions energy: -286.883 where: short stacking energy: -125.373 Base-Backbone interact. energy: -0.421 local terms energy: -136.142758 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -33.034 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: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -416.277126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.277126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.346129 (E_RNA) where: Base-Base interactions energy: -276.818 where: short stacking energy: -146.244 Base-Backbone interact. energy: -0.316 local terms energy: -139.212614 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -387.629375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.629375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.645733 (E_RNA) where: Base-Base interactions energy: -260.859 where: short stacking energy: -112.039 Base-Backbone interact. energy: -0.713 local terms energy: -126.073731 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -33.830 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: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -377.319040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.319040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.325183 (E_RNA) where: Base-Base interactions energy: -262.738 where: short stacking energy: -118.015 Base-Backbone interact. energy: -0.292 local terms energy: -114.295327 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -33.064 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: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -344.768897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.768897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.225644 (E_RNA) where: Base-Base interactions energy: -221.303 where: short stacking energy: -127.492 Base-Backbone interact. energy: 0.228 local terms energy: -124.151416 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -312.949590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.949590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.950175 (E_RNA) where: Base-Base interactions energy: -201.674 where: short stacking energy: -94.280 Base-Backbone interact. energy: -0.186 local terms energy: -111.089983 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -24.554 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: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -290.995515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.995515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.163483 (E_RNA) where: Base-Base interactions energy: -196.085 where: short stacking energy: -91.087 Base-Backbone interact. energy: -0.300 local terms energy: -94.778717 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -21.556 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: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -265.565228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.565228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.830611 (E_RNA) where: Base-Base interactions energy: -169.490 where: short stacking energy: -76.826 Base-Backbone interact. energy: -0.575 local terms energy: -95.765555 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -10.032 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -455.308643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.308643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.323937 (E_RNA) where: Base-Base interactions energy: -321.526 where: short stacking energy: -138.992 Base-Backbone interact. energy: -0.226 local terms energy: -133.571802 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -451.163702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.163702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.226874 (E_RNA) where: Base-Base interactions energy: -309.139 where: short stacking energy: -139.565 Base-Backbone interact. energy: -0.217 local terms energy: -141.870273 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -41.689 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: 384 Temperature: 1.000000 Total energy: -430.710593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.710593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.831968 (E_RNA) where: Base-Base interactions energy: -300.898 where: short stacking energy: -126.241 Base-Backbone interact. energy: -0.534 local terms energy: -129.400723 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -32.037 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: 384 Temperature: 1.050000 Total energy: -431.236700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.236700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.295593 (E_RNA) where: Base-Base interactions energy: -286.545 where: short stacking energy: -132.147 Base-Backbone interact. energy: 0.235 local terms energy: -144.985764 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -40.150 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -367.087374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.087374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.105567 (E_RNA) where: Base-Base interactions energy: -226.908 where: short stacking energy: -110.706 Base-Backbone interact. energy: -0.032 local terms energy: -140.166236 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -33.844 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: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -367.359184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.359184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.359184 (E_RNA) where: Base-Base interactions energy: -246.199 where: short stacking energy: -117.070 Base-Backbone interact. energy: -0.034 local terms energy: -121.126431 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -33.128 Dist. restrs. and SS energy: 0.000 (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: 384 Temperature: 1.200000 Total energy: -331.190959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.190959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.519732 (E_RNA) where: Base-Base interactions energy: -204.550 where: short stacking energy: -95.563 Base-Backbone interact. energy: -0.888 local terms energy: -126.081077 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -28.782 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -252.329346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.329346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.353739 (E_RNA) where: Base-Base interactions energy: -157.985 where: short stacking energy: -80.901 Base-Backbone interact. energy: 1.486 local terms energy: -95.854757 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -12.674 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: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -254.042587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.042587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.098107 (E_RNA) where: Base-Base interactions energy: -159.635 where: short stacking energy: -75.181 Base-Backbone interact. energy: -0.578 local terms energy: -93.884516 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -12.632 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: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -260.234273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.234273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.234273 (E_RNA) where: Base-Base interactions energy: -170.779 where: short stacking energy: -80.062 Base-Backbone interact. energy: 2.570 local terms energy: -92.025149 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -15.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -453.467180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.467180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.540343 (E_RNA) where: Base-Base interactions energy: -315.738 where: short stacking energy: -137.180 Base-Backbone interact. energy: -0.068 local terms energy: -137.733774 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -442.698561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.698561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.815957 (E_RNA) where: Base-Base interactions energy: -294.097 where: short stacking energy: -140.757 Base-Backbone interact. energy: -0.275 local terms energy: -148.443871 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -438.566554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.566554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.657802 (E_RNA) where: Base-Base interactions energy: -299.537 where: short stacking energy: -134.414 Base-Backbone interact. energy: -1.242 local terms energy: -137.879187 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -34.403 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: 385 Temperature: 1.050000 Total energy: -429.088305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.088305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.120647 (E_RNA) where: Base-Base interactions energy: -285.966 where: short stacking energy: -142.861 Base-Backbone interact. energy: -0.357 local terms energy: -142.797605 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -40.359 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: 385 Temperature: 1.100000 Total energy: -377.334950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.334950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.337344 (E_RNA) where: Base-Base interactions energy: -252.885 where: short stacking energy: -120.951 Base-Backbone interact. energy: -0.980 local terms energy: -123.473016 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -33.429 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: 385 Temperature: 1.150000 Total energy: -346.241652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.241652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.394021 (E_RNA) where: Base-Base interactions energy: -232.321 where: short stacking energy: -106.477 Base-Backbone interact. energy: -0.774 local terms energy: -113.298650 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -24.515 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: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -335.724951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.724951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.724951 (E_RNA) where: Base-Base interactions energy: -215.490 where: short stacking energy: -109.833 Base-Backbone interact. energy: -0.859 local terms energy: -119.375281 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -30.782 Dist. restrs. and SS energy: 0.000 (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: 385 Temperature: 1.250000 Total energy: -296.305393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.305393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.673486 (E_RNA) where: Base-Base interactions energy: -196.491 where: short stacking energy: -99.513 Base-Backbone interact. energy: -0.375 local terms energy: -99.807878 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -26.789 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -274.521522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.521522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.737427 (E_RNA) where: Base-Base interactions energy: -173.683 where: short stacking energy: -84.444 Base-Backbone interact. energy: -0.460 local terms energy: -100.594710 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -22.919 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -252.633120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.633120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.633120 (E_RNA) where: Base-Base interactions energy: -155.145 where: short stacking energy: -78.131 Base-Backbone interact. energy: -0.893 local terms energy: -96.594764 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -17.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -457.078143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.078143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.078143 (E_RNA) where: Base-Base interactions energy: -306.999 where: short stacking energy: -136.975 Base-Backbone interact. energy: -0.106 local terms energy: -149.972248 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -37.132 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: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -443.134667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.134667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.134667 (E_RNA) where: Base-Base interactions energy: -295.782 where: short stacking energy: -136.065 Base-Backbone interact. energy: -0.137 local terms energy: -147.215960 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 0.000 (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: 386 Temperature: 1.000000 Total energy: -433.225421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.225421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.281356 (E_RNA) where: Base-Base interactions energy: -299.329 where: short stacking energy: -134.624 Base-Backbone interact. energy: -0.154 local terms energy: -133.797569 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -34.993 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: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -412.980916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.980916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.092469 (E_RNA) where: Base-Base interactions energy: -281.712 where: short stacking energy: -123.971 Base-Backbone interact. energy: -1.203 local terms energy: -130.177857 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -28.994 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: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -354.245529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.245529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.245529 (E_RNA) where: Base-Base interactions energy: -239.320 where: short stacking energy: -102.625 Base-Backbone interact. energy: 0.323 local terms energy: -115.249040 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -25.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -357.451948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.451948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.629646 (E_RNA) where: Base-Base interactions energy: -229.567 where: short stacking energy: -98.446 Base-Backbone interact. energy: -0.419 local terms energy: -127.643715 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -27.919 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -306.349223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.349223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.453837 (E_RNA) where: Base-Base interactions energy: -198.298 where: short stacking energy: -105.025 Base-Backbone interact. energy: -0.263 local terms energy: -107.892490 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -21.483 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: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -293.556982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.556982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.682346 (E_RNA) where: Base-Base interactions energy: -190.238 where: short stacking energy: -89.897 Base-Backbone interact. energy: 0.264 local terms energy: -103.708547 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -14.926 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -274.212208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.212208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.375148 (E_RNA) where: Base-Base interactions energy: -176.233 where: short stacking energy: -78.566 Base-Backbone interact. energy: -0.226 local terms energy: -97.915954 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -14.037 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -274.121448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.121448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.154298 (E_RNA) where: Base-Base interactions energy: -183.171 where: short stacking energy: -86.213 Base-Backbone interact. energy: -1.106 local terms energy: -89.877143 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -16.717 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: 387 Temperature: 0.900000 Total energy: -464.185390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.185390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.260789 (E_RNA) where: Base-Base interactions energy: -316.308 where: short stacking energy: -150.188 Base-Backbone interact. energy: -0.140 local terms energy: -147.813315 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -43.017 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -450.464778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.464778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.494530 (E_RNA) where: Base-Base interactions energy: -306.241 where: short stacking energy: -136.756 Base-Backbone interact. energy: -0.069 local terms energy: -144.184511 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -43.118 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -446.915727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.915727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.980017 (E_RNA) where: Base-Base interactions energy: -304.733 where: short stacking energy: -147.905 Base-Backbone interact. energy: -0.002 local terms energy: -142.245155 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -41.801 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: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -428.399939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.399939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.491422 (E_RNA) where: Base-Base interactions energy: -286.808 where: short stacking energy: -132.049 Base-Backbone interact. energy: -0.131 local terms energy: -141.552934 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -42.549 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -364.923292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.923292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.923292 (E_RNA) where: Base-Base interactions energy: -248.339 where: short stacking energy: -111.084 Base-Backbone interact. energy: -0.340 local terms energy: -116.243656 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -25.224 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: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -326.277693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.277693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.290037 (E_RNA) where: Base-Base interactions energy: -200.640 where: short stacking energy: -108.869 Base-Backbone interact. energy: -0.026 local terms energy: -125.624159 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -26.276 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: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -318.339788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.339788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.464658 (E_RNA) where: Base-Base interactions energy: -213.186 where: short stacking energy: -94.896 Base-Backbone interact. energy: -0.467 local terms energy: -104.811249 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -15.343 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: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -253.972217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.972217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.997483 (E_RNA) where: Base-Base interactions energy: -163.948 where: short stacking energy: -74.790 Base-Backbone interact. energy: -1.066 local terms energy: -88.982766 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -11.285 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: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -263.726139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.726139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.129166 (E_RNA) where: Base-Base interactions energy: -167.537 where: short stacking energy: -76.118 Base-Backbone interact. energy: 0.054 local terms energy: -96.646300 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -14.061 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -273.651369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.651369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.681546 (E_RNA) where: Base-Base interactions energy: -179.594 where: short stacking energy: -69.330 Base-Backbone interact. energy: -1.060 local terms energy: -93.027083 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -9.665 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -470.130651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.130651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.130651 (E_RNA) where: Base-Base interactions energy: -319.959 where: short stacking energy: -149.088 Base-Backbone interact. energy: -0.006 local terms energy: -150.165589 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 0.000 (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: 388 Temperature: 0.950000 Total energy: -440.158230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.158230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.349070 (E_RNA) where: Base-Base interactions energy: -297.582 where: short stacking energy: -145.590 Base-Backbone interact. energy: 0.213 local terms energy: -142.980537 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -439.291035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.291035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.294431 (E_RNA) where: Base-Base interactions energy: -294.475 where: short stacking energy: -138.917 Base-Backbone interact. energy: -0.679 local terms energy: -144.140052 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -45.551 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: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -437.438887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.438887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.547495 (E_RNA) where: Base-Base interactions energy: -302.394 where: short stacking energy: -131.921 Base-Backbone interact. energy: 0.235 local terms energy: -135.388670 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -42.269 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: 388 Temperature: 1.100000 Total energy: -349.410881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.410881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.421718 (E_RNA) where: Base-Base interactions energy: -231.180 where: short stacking energy: -86.812 Base-Backbone interact. energy: -0.646 local terms energy: -117.595865 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -19.569 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: 388 Temperature: 1.150000 Total energy: -319.420942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.420942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.463629 (E_RNA) where: Base-Base interactions energy: -218.960 where: short stacking energy: -113.403 Base-Backbone interact. energy: -0.092 local terms energy: -100.412461 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -7.534 tors. eta vs tors. theta energy: -23.441 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -312.331492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.331492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.460855 (E_RNA) where: Base-Base interactions energy: -211.325 where: short stacking energy: -93.650 Base-Backbone interact. energy: -0.036 local terms energy: -101.099914 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -18.925 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: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -258.322050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.322050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.514215 (E_RNA) where: Base-Base interactions energy: -149.015 where: short stacking energy: -74.400 Base-Backbone interact. energy: -2.887 local terms energy: -106.611931 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -18.349 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: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -246.286245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.286245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.100971 (E_RNA) where: Base-Base interactions energy: -156.389 where: short stacking energy: -70.350 Base-Backbone interact. energy: -1.079 local terms energy: -89.633163 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -15.195 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -225.892874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.892874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.897035 (E_RNA) where: Base-Base interactions energy: -146.942 where: short stacking energy: -72.774 Base-Backbone interact. energy: 0.528 local terms energy: -79.482377 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: 0.146 tors. eta vs tors. theta energy: -12.803 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -459.552047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.552047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.552047 (E_RNA) where: Base-Base interactions energy: -308.295 where: short stacking energy: -142.564 Base-Backbone interact. energy: -0.880 local terms energy: -150.377393 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 0.000 (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: 389 Temperature: 0.950000 Total energy: -442.326783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.326783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.369367 (E_RNA) where: Base-Base interactions energy: -304.102 where: short stacking energy: -154.580 Base-Backbone interact. energy: -0.314 local terms energy: -137.953519 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -43.982 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -437.693392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.693392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.793648 (E_RNA) where: Base-Base interactions energy: -284.042 where: short stacking energy: -134.211 Base-Backbone interact. energy: -0.001 local terms energy: -153.750642 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -43.537 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: 389 Temperature: 1.050000 Total energy: -433.991539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.991539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.095660 (E_RNA) where: Base-Base interactions energy: -294.550 where: short stacking energy: -132.368 Base-Backbone interact. energy: -0.445 local terms energy: -139.101440 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -37.265 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: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -356.871370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.871370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.007735 (E_RNA) where: Base-Base interactions energy: -240.461 where: short stacking energy: -106.190 Base-Backbone interact. energy: -0.925 local terms energy: -115.621602 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -21.660 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -356.555102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.555102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.642528 (E_RNA) where: Base-Base interactions energy: -249.088 where: short stacking energy: -119.520 Base-Backbone interact. energy: -0.569 local terms energy: -106.985653 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -29.196 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: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -300.071340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.071340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.208880 (E_RNA) where: Base-Base interactions energy: -186.665 where: short stacking energy: -83.376 Base-Backbone interact. energy: -0.603 local terms energy: -112.940200 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -16.355 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: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -254.339830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.339830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.370349 (E_RNA) where: Base-Base interactions energy: -156.113 where: short stacking energy: -71.008 Base-Backbone interact. energy: 0.732 local terms energy: -98.989127 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -11.990 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -252.240480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.240480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.276759 (E_RNA) where: Base-Base interactions energy: -146.670 where: short stacking energy: -75.322 Base-Backbone interact. energy: -0.328 local terms energy: -105.278705 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -14.974 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -234.049539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.049539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.353991 (E_RNA) where: Base-Base interactions energy: -150.576 where: short stacking energy: -69.676 Base-Backbone interact. energy: -0.308 local terms energy: -83.470246 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -6.087 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -465.413341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.413341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.413601 (E_RNA) where: Base-Base interactions energy: -323.568 where: short stacking energy: -149.436 Base-Backbone interact. energy: -0.423 local terms energy: -141.422755 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 0.000 (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: 390 Temperature: 0.950000 Total energy: -445.318699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.318699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.361502 (E_RNA) where: Base-Base interactions energy: -291.401 where: short stacking energy: -137.647 Base-Backbone interact. energy: 0.414 local terms energy: -154.374842 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -45.156 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -432.577274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.577274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.578358 (E_RNA) where: Base-Base interactions energy: -299.226 where: short stacking energy: -129.150 Base-Backbone interact. energy: -0.085 local terms energy: -133.266573 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -39.993 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: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -436.301183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.301183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.363812 (E_RNA) where: Base-Base interactions energy: -299.010 where: short stacking energy: -134.824 Base-Backbone interact. energy: -0.379 local terms energy: -136.975321 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -37.033 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: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -403.488485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.488485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.617523 (E_RNA) where: Base-Base interactions energy: -278.834 where: short stacking energy: -139.509 Base-Backbone interact. energy: -0.615 local terms energy: -124.168745 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -340.954564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.954564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.992994 (E_RNA) where: Base-Base interactions energy: -217.869 where: short stacking energy: -106.376 Base-Backbone interact. energy: 1.533 local terms energy: -124.656982 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -30.824 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: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -290.597518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.597518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.605554 (E_RNA) where: Base-Base interactions energy: -190.472 where: short stacking energy: -96.779 Base-Backbone interact. energy: -0.231 local terms energy: -99.902589 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -11.620 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -19.290 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -280.162741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.162741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.375421 (E_RNA) where: Base-Base interactions energy: -191.383 where: short stacking energy: -75.408 Base-Backbone interact. energy: 0.369 local terms energy: -89.361739 where: bonds (distance) C4'-P energy: -12.642 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -12.869 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -238.346000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.346000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.643674 (E_RNA) where: Base-Base interactions energy: -140.942 where: short stacking energy: -66.034 Base-Backbone interact. energy: -0.686 local terms energy: -97.014741 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -7.939 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -241.150892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.150892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.966274 (E_RNA) where: Base-Base interactions energy: -146.447 where: short stacking energy: -80.492 Base-Backbone interact. energy: 0.521 local terms energy: -96.039624 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -12.382 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -455.919145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.919145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.006581 (E_RNA) where: Base-Base interactions energy: -311.783 where: short stacking energy: -151.784 Base-Backbone interact. energy: -0.006 local terms energy: -144.217712 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -43.078 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: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -439.318821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.318821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.375524 (E_RNA) where: Base-Base interactions energy: -301.706 where: short stacking energy: -131.927 Base-Backbone interact. energy: -0.416 local terms energy: -137.253561 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -39.049 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: 391 Temperature: 1.000000 Total energy: -442.293938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.293938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.362195 (E_RNA) where: Base-Base interactions energy: -306.746 where: short stacking energy: -151.531 Base-Backbone interact. energy: -0.152 local terms energy: -135.465020 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -44.994 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: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -413.984294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.984294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.025670 (E_RNA) where: Base-Base interactions energy: -272.648 where: short stacking energy: -130.825 Base-Backbone interact. energy: -0.752 local terms energy: -140.626282 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -42.815 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: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -393.786302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.786302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.874756 (E_RNA) where: Base-Base interactions energy: -266.098 where: short stacking energy: -124.471 Base-Backbone interact. energy: -0.676 local terms energy: -127.100835 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -349.410586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.410586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.430580 (E_RNA) where: Base-Base interactions energy: -238.030 where: short stacking energy: -107.030 Base-Backbone interact. energy: -0.332 local terms energy: -111.068038 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -24.864 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: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -312.289903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.289903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.502784 (E_RNA) where: Base-Base interactions energy: -190.115 where: short stacking energy: -89.098 Base-Backbone interact. energy: -0.616 local terms energy: -121.772055 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -26.911 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: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -261.786672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.786672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.853761 (E_RNA) where: Base-Base interactions energy: -157.157 where: short stacking energy: -80.985 Base-Backbone interact. energy: -0.127 local terms energy: -104.570070 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -12.822 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: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -255.539680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.539680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.605965 (E_RNA) where: Base-Base interactions energy: -161.296 where: short stacking energy: -79.469 Base-Backbone interact. energy: -0.198 local terms energy: -94.112079 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -17.184 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: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -273.266034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.266034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.505273 (E_RNA) where: Base-Base interactions energy: -166.369 where: short stacking energy: -77.546 Base-Backbone interact. energy: -1.783 local terms energy: -105.352774 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -18.792 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -458.937942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.937942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.171076 (E_RNA) where: Base-Base interactions energy: -307.865 where: short stacking energy: -143.831 Base-Backbone interact. energy: 0.226 local terms energy: -151.532359 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -41.454 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: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -446.625640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.625640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.638923 (E_RNA) where: Base-Base interactions energy: -294.441 where: short stacking energy: -144.776 Base-Backbone interact. energy: 2.113 local terms energy: -154.311045 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -43.844 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: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -436.555773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.555773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.557208 (E_RNA) where: Base-Base interactions energy: -307.044 where: short stacking energy: -135.992 Base-Backbone interact. energy: -0.121 local terms energy: -129.392353 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -41.718 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: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -390.621651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.621651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.696085 (E_RNA) where: Base-Base interactions energy: -267.152 where: short stacking energy: -112.621 Base-Backbone interact. energy: -0.298 local terms energy: -123.246025 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -27.125 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -345.279818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.279818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.566760 (E_RNA) where: Base-Base interactions energy: -223.819 where: short stacking energy: -107.589 Base-Backbone interact. energy: -0.160 local terms energy: -121.588239 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -28.041 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -362.427857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.427857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.533467 (E_RNA) where: Base-Base interactions energy: -241.653 where: short stacking energy: -115.090 Base-Backbone interact. energy: -0.173 local terms energy: -120.707114 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -29.166 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: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -268.041033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.041033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.180249 (E_RNA) where: Base-Base interactions energy: -171.497 where: short stacking energy: -79.819 Base-Backbone interact. energy: -1.008 local terms energy: -95.674405 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -10.822 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: 392 Temperature: 1.250000 Total energy: -305.677834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.677834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.715326 (E_RNA) where: Base-Base interactions energy: -205.080 where: short stacking energy: -91.234 Base-Backbone interact. energy: -1.240 local terms energy: -99.395141 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -14.058 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -292.283163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.283163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.290381 (E_RNA) where: Base-Base interactions energy: -192.506 where: short stacking energy: -89.214 Base-Backbone interact. energy: -0.398 local terms energy: -99.386230 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -19.310 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: 392 Temperature: 1.350000 Total energy: -256.633246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.633246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.729574 (E_RNA) where: Base-Base interactions energy: -161.953 where: short stacking energy: -76.312 Base-Backbone interact. energy: -0.806 local terms energy: -93.970449 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -18.159 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: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -452.080572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.080572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.110480 (E_RNA) where: Base-Base interactions energy: -316.520 where: short stacking energy: -141.644 Base-Backbone interact. energy: -0.187 local terms energy: -135.403277 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -39.530 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: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -445.473289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.473289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.515531 (E_RNA) where: Base-Base interactions energy: -298.269 where: short stacking energy: -140.506 Base-Backbone interact. energy: -0.419 local terms energy: -146.827460 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -43.441 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: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -429.393980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.393980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.466069 (E_RNA) where: Base-Base interactions energy: -285.544 where: short stacking energy: -125.522 Base-Backbone interact. energy: -1.584 local terms energy: -142.338062 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -38.277 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: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -405.202977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.202977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.296107 (E_RNA) where: Base-Base interactions energy: -272.360 where: short stacking energy: -127.743 Base-Backbone interact. energy: -0.790 local terms energy: -132.145832 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -356.566221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.566221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.607169 (E_RNA) where: Base-Base interactions energy: -231.731 where: short stacking energy: -122.670 Base-Backbone interact. energy: -0.229 local terms energy: -124.647391 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -33.482 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: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -370.469646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.469646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.469646 (E_RNA) where: Base-Base interactions energy: -261.236 where: short stacking energy: -103.423 Base-Backbone interact. energy: -0.834 local terms energy: -108.400142 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -30.488 Dist. restrs. and SS energy: 0.000 (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: 393 Temperature: 1.200000 Total energy: -262.641159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.641159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.957601 (E_RNA) where: Base-Base interactions energy: -155.427 where: short stacking energy: -78.017 Base-Backbone interact. energy: 0.922 local terms energy: -108.452836 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -11.341 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: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -341.458915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.458915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.521979 (E_RNA) where: Base-Base interactions energy: -229.189 where: short stacking energy: -91.377 Base-Backbone interact. energy: -0.708 local terms energy: -111.625277 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -22.747 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: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -243.357101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.357101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.436620 (E_RNA) where: Base-Base interactions energy: -152.685 where: short stacking energy: -67.658 Base-Backbone interact. energy: -0.542 local terms energy: -90.209711 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -15.951 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: 393 Temperature: 1.350000 Total energy: -275.104222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.104222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.195918 (E_RNA) where: Base-Base interactions energy: -190.691 where: short stacking energy: -84.496 Base-Backbone interact. energy: -0.098 local terms energy: -84.407527 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -13.217 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -18.585 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -462.827038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.827038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.881705 (E_RNA) where: Base-Base interactions energy: -314.568 where: short stacking energy: -151.562 Base-Backbone interact. energy: -0.158 local terms energy: -148.155516 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -45.927 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -450.191261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.191261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.369031 (E_RNA) where: Base-Base interactions energy: -312.104 where: short stacking energy: -134.335 Base-Backbone interact. energy: -0.264 local terms energy: -138.001062 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -40.430 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: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -414.102394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.102394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.250572 (E_RNA) where: Base-Base interactions energy: -276.638 where: short stacking energy: -129.816 Base-Backbone interact. energy: -0.014 local terms energy: -137.598587 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -35.399 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: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -395.220401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.220401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.251331 (E_RNA) where: Base-Base interactions energy: -264.614 where: short stacking energy: -134.495 Base-Backbone interact. energy: -0.233 local terms energy: -130.403528 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -395.586543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.586543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.618159 (E_RNA) where: Base-Base interactions energy: -262.154 where: short stacking energy: -124.151 Base-Backbone interact. energy: -1.057 local terms energy: -132.407260 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -40.590 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: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -321.292463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.292463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.296890 (E_RNA) where: Base-Base interactions energy: -208.223 where: short stacking energy: -103.785 Base-Backbone interact. energy: 0.341 local terms energy: -113.414907 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -22.441 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: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -350.693843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.693843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.018345 (E_RNA) where: Base-Base interactions energy: -229.336 where: short stacking energy: -102.013 Base-Backbone interact. energy: -0.362 local terms energy: -121.320399 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -31.131 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -257.448740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.448740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.920580 (E_RNA) where: Base-Base interactions energy: -153.110 where: short stacking energy: -80.567 Base-Backbone interact. energy: 0.019 local terms energy: -104.829791 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -13.408 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -245.082897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.082897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.151858 (E_RNA) where: Base-Base interactions energy: -139.497 where: short stacking energy: -67.863 Base-Backbone interact. energy: -0.149 local terms energy: -105.505859 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -20.939 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: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -244.733745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.733745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.769871 (E_RNA) where: Base-Base interactions energy: -154.710 where: short stacking energy: -77.190 Base-Backbone interact. energy: -0.807 local terms energy: -89.252990 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -12.825 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: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -456.184736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.184736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.307172 (E_RNA) where: Base-Base interactions energy: -308.207 where: short stacking energy: -138.472 Base-Backbone interact. energy: -0.010 local terms energy: -148.090372 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -445.553486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.553486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.684841 (E_RNA) where: Base-Base interactions energy: -301.645 where: short stacking energy: -133.068 Base-Backbone interact. energy: -1.030 local terms energy: -143.009727 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -36.814 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: 395 Temperature: 1.000000 Total energy: -439.315031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.315031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.698377 (E_RNA) where: Base-Base interactions energy: -292.168 where: short stacking energy: -130.611 Base-Backbone interact. energy: -0.482 local terms energy: -147.048087 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -406.722860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.722860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.083610 (E_RNA) where: Base-Base interactions energy: -276.465 where: short stacking energy: -116.108 Base-Backbone interact. energy: -0.369 local terms energy: -130.249927 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -30.660 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: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -391.236224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.236224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.328139 (E_RNA) where: Base-Base interactions energy: -260.782 where: short stacking energy: -136.774 Base-Backbone interact. energy: -0.011 local terms energy: -130.534459 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -35.430 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -346.872786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.872786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.877940 (E_RNA) where: Base-Base interactions energy: -232.113 where: short stacking energy: -105.922 Base-Backbone interact. energy: -0.654 local terms energy: -114.110858 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -34.474 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: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -313.102858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.102858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.194135 (E_RNA) where: Base-Base interactions energy: -206.257 where: short stacking energy: -104.229 Base-Backbone interact. energy: -0.154 local terms energy: -106.782979 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -26.394 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: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -255.416001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.416001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.642086 (E_RNA) where: Base-Base interactions energy: -146.858 where: short stacking energy: -74.409 Base-Backbone interact. energy: 0.326 local terms energy: -109.109887 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -16.267 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -262.691248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.691248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.753195 (E_RNA) where: Base-Base interactions energy: -162.529 where: short stacking energy: -80.929 Base-Backbone interact. energy: 1.717 local terms energy: -101.942075 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -10.484 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: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -221.976831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.976831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.220303 (E_RNA) where: Base-Base interactions energy: -125.554 where: short stacking energy: -50.856 Base-Backbone interact. energy: -0.636 local terms energy: -96.030163 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -2.742 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: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -455.130480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.130480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.407891 (E_RNA) where: Base-Base interactions energy: -310.712 where: short stacking energy: -155.732 Base-Backbone interact. energy: -0.212 local terms energy: -144.484563 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -44.421 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: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -443.053247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.053247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.094592 (E_RNA) where: Base-Base interactions energy: -306.836 where: short stacking energy: -137.690 Base-Backbone interact. energy: -0.081 local terms energy: -136.177884 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -38.588 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: 396 Temperature: 1.000000 Total energy: -434.540814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.540814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.591154 (E_RNA) where: Base-Base interactions energy: -290.618 where: short stacking energy: -135.180 Base-Backbone interact. energy: -0.178 local terms energy: -143.795234 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -39.793 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: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -415.955616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.955616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.988067 (E_RNA) where: Base-Base interactions energy: -273.975 where: short stacking energy: -128.792 Base-Backbone interact. energy: -0.098 local terms energy: -141.915009 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -37.921 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: 396 Temperature: 1.100000 Total energy: -386.645417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.645417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.807026 (E_RNA) where: Base-Base interactions energy: -260.122 where: short stacking energy: -118.846 Base-Backbone interact. energy: 0.275 local terms energy: -126.959868 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -33.206 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -335.797950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.797950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.803287 (E_RNA) where: Base-Base interactions energy: -222.962 where: short stacking energy: -99.364 Base-Backbone interact. energy: -0.100 local terms energy: -112.741343 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -20.524 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: 396 Temperature: 1.200000 Total energy: -305.484517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.484517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.585310 (E_RNA) where: Base-Base interactions energy: -192.114 where: short stacking energy: -96.506 Base-Backbone interact. energy: -0.866 local terms energy: -112.605581 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -25.319 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: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -299.885682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.885682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.058115 (E_RNA) where: Base-Base interactions energy: -195.866 where: short stacking energy: -63.771 Base-Backbone interact. energy: 0.821 local terms energy: -105.012153 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -19.011 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: 396 Temperature: 1.300000 Total energy: -293.177103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.177103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.356284 (E_RNA) where: Base-Base interactions energy: -179.884 where: short stacking energy: -80.512 Base-Backbone interact. energy: -0.784 local terms energy: -112.689047 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -25.099 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -227.111160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.111160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.193301 (E_RNA) where: Base-Base interactions energy: -124.978 where: short stacking energy: -57.181 Base-Backbone interact. energy: -1.195 local terms energy: -101.019555 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -13.347 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: 397 Temperature: 0.900000 Total energy: -460.648945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.648945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.686281 (E_RNA) where: Base-Base interactions energy: -307.052 where: short stacking energy: -160.934 Base-Backbone interact. energy: 1.244 local terms energy: -154.878836 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -442.296289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.296289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.273276 (E_RNA) where: Base-Base interactions energy: -303.648 where: short stacking energy: -132.556 Base-Backbone interact. energy: -0.172 local terms energy: -140.453552 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 1.977 (S_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: 397 Temperature: 1.000000 Total energy: -444.214543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.214543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.247796 (E_RNA) where: Base-Base interactions energy: -307.824 where: short stacking energy: -133.716 Base-Backbone interact. energy: -1.986 local terms energy: -134.437130 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -40.070 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: 397 Temperature: 1.050000 Total energy: -430.913089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.913089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.986145 (E_RNA) where: Base-Base interactions energy: -283.102 where: short stacking energy: -131.587 Base-Backbone interact. energy: 1.032 local terms energy: -148.916891 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -40.547 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -417.707922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.707922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.955086 (E_RNA) where: Base-Base interactions energy: -285.743 where: short stacking energy: -127.077 Base-Backbone interact. energy: -0.049 local terms energy: -134.162324 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -339.865683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.865683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.999984 (E_RNA) where: Base-Base interactions energy: -221.064 where: short stacking energy: -109.745 Base-Backbone interact. energy: -0.185 local terms energy: -118.750865 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -28.014 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -323.117238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.117238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.130770 (E_RNA) where: Base-Base interactions energy: -210.830 where: short stacking energy: -104.570 Base-Backbone interact. energy: -1.214 local terms energy: -111.087013 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -25.226 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -316.857226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.857226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.948802 (E_RNA) where: Base-Base interactions energy: -201.297 where: short stacking energy: -100.436 Base-Backbone interact. energy: 2.303 local terms energy: -117.954813 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -26.183 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: 397 Temperature: 1.300000 Total energy: -304.263833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.263833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.263833 (E_RNA) where: Base-Base interactions energy: -193.732 where: short stacking energy: -87.401 Base-Backbone interact. energy: -0.022 local terms energy: -110.509489 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -21.911 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -236.068258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.068258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.107962 (E_RNA) where: Base-Base interactions energy: -143.422 where: short stacking energy: -66.698 Base-Backbone interact. energy: 0.528 local terms energy: -93.213776 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -9.236 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: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -458.134357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.134357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.862100 (E_RNA) where: Base-Base interactions energy: -319.495 where: short stacking energy: -135.370 Base-Backbone interact. energy: -0.106 local terms energy: -139.261416 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -41.791 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -455.143867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.143867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.351775 (E_RNA) where: Base-Base interactions energy: -309.311 where: short stacking energy: -143.244 Base-Backbone interact. energy: -1.008 local terms energy: -145.032780 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -44.689 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -438.784482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.784482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.910545 (E_RNA) where: Base-Base interactions energy: -295.414 where: short stacking energy: -142.669 Base-Backbone interact. energy: 0.489 local terms energy: -143.985057 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -45.659 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -422.633398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.633398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.659518 (E_RNA) where: Base-Base interactions energy: -281.505 where: short stacking energy: -124.633 Base-Backbone interact. energy: -0.090 local terms energy: -141.064754 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -37.702 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: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -423.830442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.830442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.859111 (E_RNA) where: Base-Base interactions energy: -278.714 where: short stacking energy: -126.181 Base-Backbone interact. energy: -0.597 local terms energy: -144.547700 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -37.985 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: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -360.121260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.121260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.402121 (E_RNA) where: Base-Base interactions energy: -239.826 where: short stacking energy: -120.910 Base-Backbone interact. energy: -0.680 local terms energy: -119.895901 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -29.601 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -354.617183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.617183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.669065 (E_RNA) where: Base-Base interactions energy: -225.670 where: short stacking energy: -109.172 Base-Backbone interact. energy: -1.277 local terms energy: -127.721634 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -26.470 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: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -258.166203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.166203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.362316 (E_RNA) where: Base-Base interactions energy: -157.693 where: short stacking energy: -75.682 Base-Backbone interact. energy: -0.217 local terms energy: -100.452858 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -13.878 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -253.508017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.508017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.674352 (E_RNA) where: Base-Base interactions energy: -146.566 where: short stacking energy: -72.791 Base-Backbone interact. energy: -0.536 local terms energy: -106.571530 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -14.221 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: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -257.083539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.083539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.091265 (E_RNA) where: Base-Base interactions energy: -150.683 where: short stacking energy: -80.106 Base-Backbone interact. energy: 0.141 local terms energy: -106.549010 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -20.381 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -459.511340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.511340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.511340 (E_RNA) where: Base-Base interactions energy: -318.703 where: short stacking energy: -142.245 Base-Backbone interact. energy: -0.410 local terms energy: -140.397775 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 0.000 (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: 399 Temperature: 0.950000 Total energy: -456.490863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.490863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.548268 (E_RNA) where: Base-Base interactions energy: -306.785 where: short stacking energy: -156.907 Base-Backbone interact. energy: -0.331 local terms energy: -149.431739 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -414.755132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.755132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.755132 (E_RNA) where: Base-Base interactions energy: -278.131 where: short stacking energy: -129.085 Base-Backbone interact. energy: 0.921 local terms energy: -137.544982 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 0.000 (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: 399 Temperature: 1.050000 Total energy: -409.646716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.646716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.801525 (E_RNA) where: Base-Base interactions energy: -275.050 where: short stacking energy: -128.990 Base-Backbone interact. energy: -1.167 local terms energy: -133.584518 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -36.179 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: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -414.901343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.901343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.167143 (E_RNA) where: Base-Base interactions energy: -289.028 where: short stacking energy: -125.215 Base-Backbone interact. energy: -0.466 local terms energy: -125.673053 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -31.359 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -364.670535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.670535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.821326 (E_RNA) where: Base-Base interactions energy: -243.657 where: short stacking energy: -105.408 Base-Backbone interact. energy: -0.318 local terms energy: -120.846371 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -26.263 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: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -393.052952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.052952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.116208 (E_RNA) where: Base-Base interactions energy: -262.795 where: short stacking energy: -116.722 Base-Backbone interact. energy: 0.712 local terms energy: -131.033159 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -38.996 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -258.386527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.386527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.577030 (E_RNA) where: Base-Base interactions energy: -159.175 where: short stacking energy: -78.142 Base-Backbone interact. energy: -0.215 local terms energy: -99.186494 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -17.065 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -248.779611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.779611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.800888 (E_RNA) where: Base-Base interactions energy: -143.438 where: short stacking energy: -74.298 Base-Backbone interact. energy: -0.195 local terms energy: -105.168303 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -14.963 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -278.589230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.589230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.873277 (E_RNA) where: Base-Base interactions energy: -174.530 where: short stacking energy: -89.028 Base-Backbone interact. energy: -1.797 local terms energy: -102.546544 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -27.079 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -455.122115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.122115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.263168 (E_RNA) where: Base-Base interactions energy: -309.349 where: short stacking energy: -152.877 Base-Backbone interact. energy: -0.141 local terms energy: -145.773200 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -44.238 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: 400 Temperature: 0.950000 Total energy: -451.194778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.194778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.882368 (E_RNA) where: Base-Base interactions energy: -305.675 where: short stacking energy: -130.584 Base-Backbone interact. energy: -0.119 local terms energy: -148.088773 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -43.071 Dist. restrs. and SS energy: 2.688 (S_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: 400 Temperature: 1.000000 Total energy: -416.847834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.847834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.871531 (E_RNA) where: Base-Base interactions energy: -292.804 where: short stacking energy: -125.200 Base-Backbone interact. energy: -0.066 local terms energy: -124.001751 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -30.892 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: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -426.930782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.930782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.930782 (E_RNA) where: Base-Base interactions energy: -289.658 where: short stacking energy: -139.569 Base-Backbone interact. energy: -0.066 local terms energy: -137.207309 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 0.000 (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: 400 Temperature: 1.100000 Total energy: -412.199395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.199395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.260780 (E_RNA) where: Base-Base interactions energy: -286.113 where: short stacking energy: -125.913 Base-Backbone interact. energy: 1.171 local terms energy: -127.319647 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -30.216 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: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -365.854646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.854646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.963057 (E_RNA) where: Base-Base interactions energy: -253.670 where: short stacking energy: -103.119 Base-Backbone interact. energy: -0.567 local terms energy: -111.725863 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -23.016 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: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -388.530490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.530490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.620796 (E_RNA) where: Base-Base interactions energy: -258.191 where: short stacking energy: -112.446 Base-Backbone interact. energy: -0.044 local terms energy: -130.386420 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -33.513 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: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -281.947154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.947154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.255415 (E_RNA) where: Base-Base interactions energy: -182.398 where: short stacking energy: -93.311 Base-Backbone interact. energy: 0.026 local terms energy: -99.883706 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -20.298 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -252.695124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.695124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.753113 (E_RNA) where: Base-Base interactions energy: -155.836 where: short stacking energy: -96.953 Base-Backbone interact. energy: 1.162 local terms energy: -98.079279 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -22.373 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: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -270.314536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.314536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.455778 (E_RNA) where: Base-Base interactions energy: -167.100 where: short stacking energy: -79.859 Base-Backbone interact. energy: -1.003 local terms energy: -102.352218 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -16.666 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: 401 Temperature: 0.900000 Total energy: -457.520167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.520167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.716261 (E_RNA) where: Base-Base interactions energy: -314.526 where: short stacking energy: -150.534 Base-Backbone interact. energy: -0.244 local terms energy: -142.946116 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -42.080 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -453.129278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.129278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.177751 (E_RNA) where: Base-Base interactions energy: -306.935 where: short stacking energy: -128.813 Base-Backbone interact. energy: 0.249 local terms energy: -146.491395 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -38.926 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: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -432.525934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.525934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.539644 (E_RNA) where: Base-Base interactions energy: -290.466 where: short stacking energy: -145.615 Base-Backbone interact. energy: -0.042 local terms energy: -142.032129 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -42.742 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: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -423.520641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.520641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.602274 (E_RNA) where: Base-Base interactions energy: -289.605 where: short stacking energy: -123.101 Base-Backbone interact. energy: -0.566 local terms energy: -133.431557 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -36.076 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: 401 Temperature: 1.100000 Total energy: -437.573948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.573948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.573948 (E_RNA) where: Base-Base interactions energy: -291.775 where: short stacking energy: -126.507 Base-Backbone interact. energy: -0.506 local terms energy: -145.292736 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -385.027527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.027527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.109686 (E_RNA) where: Base-Base interactions energy: -264.152 where: short stacking energy: -125.439 Base-Backbone interact. energy: 0.393 local terms energy: -121.350600 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -32.149 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: 401 Temperature: 1.200000 Total energy: -366.509833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.509833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.635975 (E_RNA) where: Base-Base interactions energy: -265.184 where: short stacking energy: -104.824 Base-Backbone interact. energy: 0.733 local terms energy: -102.185622 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -22.616 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -259.474532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.474532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.636682 (E_RNA) where: Base-Base interactions energy: -153.461 where: short stacking energy: -78.789 Base-Backbone interact. energy: -0.357 local terms energy: -105.818791 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -19.883 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: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -250.124504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.124504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.328453 (E_RNA) where: Base-Base interactions energy: -146.750 where: short stacking energy: -75.247 Base-Backbone interact. energy: -0.438 local terms energy: -103.140006 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -15.587 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: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -290.749862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.749862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.854769 (E_RNA) where: Base-Base interactions energy: -191.229 where: short stacking energy: -97.754 Base-Backbone interact. energy: -0.568 local terms energy: -99.057075 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -6.629 tors. eta vs tors. theta energy: -21.227 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: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -463.518007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.518007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.554317 (E_RNA) where: Base-Base interactions energy: -322.292 where: short stacking energy: -155.478 Base-Backbone interact. energy: -0.317 local terms energy: -140.944612 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -38.387 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: 402 Temperature: 0.950000 Total energy: -453.671478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.671478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.724597 (E_RNA) where: Base-Base interactions energy: -309.512 where: short stacking energy: -153.126 Base-Backbone interact. energy: -0.242 local terms energy: -143.970624 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -43.645 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -424.564111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.564111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.704452 (E_RNA) where: Base-Base interactions energy: -296.249 where: short stacking energy: -117.894 Base-Backbone interact. energy: -1.068 local terms energy: -127.387789 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -24.507 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -444.783156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.783156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.842602 (E_RNA) where: Base-Base interactions energy: -291.459 where: short stacking energy: -137.107 Base-Backbone interact. energy: -0.726 local terms energy: -152.657186 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -44.925 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -426.505207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.505207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.566273 (E_RNA) where: Base-Base interactions energy: -299.108 where: short stacking energy: -135.874 Base-Backbone interact. energy: 2.296 local terms energy: -129.754556 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -389.858228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.858228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.082099 (E_RNA) where: Base-Base interactions energy: -257.695 where: short stacking energy: -113.874 Base-Backbone interact. energy: -0.626 local terms energy: -131.760175 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -37.015 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: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -380.672040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.672040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.846262 (E_RNA) where: Base-Base interactions energy: -257.960 where: short stacking energy: -112.724 Base-Backbone interact. energy: -0.065 local terms energy: -122.821692 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -30.994 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: 402 Temperature: 1.250000 Total energy: -245.051006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.051006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.234279 (E_RNA) where: Base-Base interactions energy: -142.833 where: short stacking energy: -74.571 Base-Backbone interact. energy: -0.629 local terms energy: -101.772353 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -13.619 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -286.271914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.271914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.298854 (E_RNA) where: Base-Base interactions energy: -185.457 where: short stacking energy: -97.737 Base-Backbone interact. energy: -0.162 local terms energy: -100.680193 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -22.258 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -240.516321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.516321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.639925 (E_RNA) where: Base-Base interactions energy: -143.249 where: short stacking energy: -70.528 Base-Backbone interact. energy: 2.539 local terms energy: -99.929764 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -12.222 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -464.994611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.994611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.994611 (E_RNA) where: Base-Base interactions energy: -310.695 where: short stacking energy: -140.445 Base-Backbone interact. energy: -0.410 local terms energy: -153.890195 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -40.055 Dist. restrs. and SS energy: 0.000 (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: 403 Temperature: 0.950000 Total energy: -449.884941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.884941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.969902 (E_RNA) where: Base-Base interactions energy: -301.769 where: short stacking energy: -148.926 Base-Backbone interact. energy: -0.030 local terms energy: -148.170396 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -434.405755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.405755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.417299 (E_RNA) where: Base-Base interactions energy: -302.909 where: short stacking energy: -137.311 Base-Backbone interact. energy: -0.591 local terms energy: -130.917165 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -33.527 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: 403 Temperature: 1.050000 Total energy: -418.706458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.706458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.712847 (E_RNA) where: Base-Base interactions energy: -270.575 where: short stacking energy: -139.365 Base-Backbone interact. energy: -0.661 local terms energy: -147.476791 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -41.868 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: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -425.994511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.994511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.006481 (E_RNA) where: Base-Base interactions energy: -288.494 where: short stacking energy: -134.163 Base-Backbone interact. energy: 3.575 local terms energy: -141.087466 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -388.449358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.449358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.473900 (E_RNA) where: Base-Base interactions energy: -276.790 where: short stacking energy: -119.188 Base-Backbone interact. energy: -0.052 local terms energy: -111.631612 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -28.236 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: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -355.100935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.100935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.234098 (E_RNA) where: Base-Base interactions energy: -249.012 where: short stacking energy: -115.365 Base-Backbone interact. energy: -0.654 local terms energy: -105.567922 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -28.499 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: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -302.486177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.486177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.560688 (E_RNA) where: Base-Base interactions energy: -195.907 where: short stacking energy: -92.351 Base-Backbone interact. energy: -0.559 local terms energy: -106.095145 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -22.056 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -246.392187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.392187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.609576 (E_RNA) where: Base-Base interactions energy: -157.956 where: short stacking energy: -86.904 Base-Backbone interact. energy: -0.315 local terms energy: -88.338311 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -15.960 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -256.129192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.129192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.490738 (E_RNA) where: Base-Base interactions energy: -163.217 where: short stacking energy: -85.069 Base-Backbone interact. energy: 4.014 local terms energy: -97.287441 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -13.040 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -459.438159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.438159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.508651 (E_RNA) where: Base-Base interactions energy: -318.268 where: short stacking energy: -144.098 Base-Backbone interact. energy: -0.008 local terms energy: -141.232998 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -43.962 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: 404 Temperature: 0.950000 Total energy: -456.953172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.953172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.030138 (E_RNA) where: Base-Base interactions energy: -307.298 where: short stacking energy: -152.376 Base-Backbone interact. energy: -0.149 local terms energy: -149.583878 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -45.706 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: 404 Temperature: 1.000000 Total energy: -424.181602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.181602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.240884 (E_RNA) where: Base-Base interactions energy: -286.427 where: short stacking energy: -136.828 Base-Backbone interact. energy: -0.107 local terms energy: -137.707132 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -437.601430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.601430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.622557 (E_RNA) where: Base-Base interactions energy: -303.418 where: short stacking energy: -139.101 Base-Backbone interact. energy: -0.211 local terms energy: -133.994112 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -38.335 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: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -425.956190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.956190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.341901 (E_RNA) where: Base-Base interactions energy: -300.276 where: short stacking energy: -132.355 Base-Backbone interact. energy: 1.866 local terms energy: -127.931917 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -420.013199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.013199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.097795 (E_RNA) where: Base-Base interactions energy: -287.952 where: short stacking energy: -128.164 Base-Backbone interact. energy: -0.417 local terms energy: -131.728588 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -336.419907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.419907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.433282 (E_RNA) where: Base-Base interactions energy: -227.397 where: short stacking energy: -104.121 Base-Backbone interact. energy: -0.063 local terms energy: -108.973022 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -27.674 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: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -307.369241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.369241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.369241 (E_RNA) where: Base-Base interactions energy: -205.660 where: short stacking energy: -81.498 Base-Backbone interact. energy: -0.311 local terms energy: -101.398226 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -16.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -242.420083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.420083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.425421 (E_RNA) where: Base-Base interactions energy: -143.414 where: short stacking energy: -75.195 Base-Backbone interact. energy: -0.478 local terms energy: -98.533846 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -16.853 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: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -235.314378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.314378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.373759 (E_RNA) where: Base-Base interactions energy: -151.999 where: short stacking energy: -75.492 Base-Backbone interact. energy: -0.662 local terms energy: -82.712208 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -10.100 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: 405 Temperature: 0.900000 Total energy: -452.715689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.715689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.742395 (E_RNA) where: Base-Base interactions energy: -307.397 where: short stacking energy: -143.619 Base-Backbone interact. energy: -0.313 local terms energy: -145.032031 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -40.492 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: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -445.428900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.428900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.832444 (E_RNA) where: Base-Base interactions energy: -304.384 where: short stacking energy: -139.016 Base-Backbone interact. energy: -0.620 local terms energy: -140.828788 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -42.353 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: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -435.662641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.662641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.769649 (E_RNA) where: Base-Base interactions energy: -297.092 where: short stacking energy: -118.645 Base-Backbone interact. energy: -0.962 local terms energy: -137.716135 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -39.620 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: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -436.355111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.355111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.806563 (E_RNA) where: Base-Base interactions energy: -305.101 where: short stacking energy: -145.851 Base-Backbone interact. energy: -0.455 local terms energy: -131.250980 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -415.682167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.682167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.875754 (E_RNA) where: Base-Base interactions energy: -288.773 where: short stacking energy: -115.493 Base-Backbone interact. energy: -0.041 local terms energy: -127.062374 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -35.427 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: 405 Temperature: 1.150000 Total energy: -389.878184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.878184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.894183 (E_RNA) where: Base-Base interactions energy: -268.898 where: short stacking energy: -116.670 Base-Backbone interact. energy: -0.757 local terms energy: -120.239515 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -35.216 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: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -352.541708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.541708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.635581 (E_RNA) where: Base-Base interactions energy: -232.675 where: short stacking energy: -111.601 Base-Backbone interact. energy: 1.285 local terms energy: -121.245683 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -30.819 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: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -300.636372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.636372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.677370 (E_RNA) where: Base-Base interactions energy: -204.516 where: short stacking energy: -103.468 Base-Backbone interact. energy: -0.639 local terms energy: -95.522330 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -26.011 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: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -246.541497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.541497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.541497 (E_RNA) where: Base-Base interactions energy: -158.668 where: short stacking energy: -73.930 Base-Backbone interact. energy: 0.037 local terms energy: -87.910945 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -6.570 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: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -226.678373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.678373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.687078 (E_RNA) where: Base-Base interactions energy: -158.038 where: short stacking energy: -78.632 Base-Backbone interact. energy: 1.025 local terms energy: -69.673669 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -13.229 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: 406 Temperature: 0.900000 Total energy: -455.422530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.422530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.543633 (E_RNA) where: Base-Base interactions energy: -298.960 where: short stacking energy: -134.814 Base-Backbone interact. energy: -0.282 local terms energy: -156.301542 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -440.006508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.006508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.021728 (E_RNA) where: Base-Base interactions energy: -305.076 where: short stacking energy: -136.550 Base-Backbone interact. energy: -1.450 local terms energy: -133.495580 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -432.197750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.197750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.286186 (E_RNA) where: Base-Base interactions energy: -288.983 where: short stacking energy: -143.942 Base-Backbone interact. energy: -0.152 local terms energy: -143.150847 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -41.735 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: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -420.359336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.359336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.387195 (E_RNA) where: Base-Base interactions energy: -281.157 where: short stacking energy: -120.999 Base-Backbone interact. energy: -0.043 local terms energy: -139.187176 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -38.849 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: 406 Temperature: 1.100000 Total energy: -405.749821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.749821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.794802 (E_RNA) where: Base-Base interactions energy: -287.078 where: short stacking energy: -124.821 Base-Backbone interact. energy: 1.439 local terms energy: -120.155078 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -35.459 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: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -396.779884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.779884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.779884 (E_RNA) where: Base-Base interactions energy: -277.830 where: short stacking energy: -117.155 Base-Backbone interact. energy: -0.156 local terms energy: -118.793512 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -14.087 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -34.529 Dist. restrs. and SS energy: 0.000 (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: 406 Temperature: 1.200000 Total energy: -364.938897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.938897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.780726 (E_RNA) where: Base-Base interactions energy: -240.445 where: short stacking energy: -113.695 Base-Backbone interact. energy: -0.370 local terms energy: -124.965830 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -30.601 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -314.943202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.943202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.984358 (E_RNA) where: Base-Base interactions energy: -203.616 where: short stacking energy: -99.301 Base-Backbone interact. energy: -0.339 local terms energy: -111.028855 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -26.269 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: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -255.943371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.943371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.954612 (E_RNA) where: Base-Base interactions energy: -143.793 where: short stacking energy: -75.857 Base-Backbone interact. energy: 0.272 local terms energy: -112.434253 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -15.608 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: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -244.086877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.086877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.157260 (E_RNA) where: Base-Base interactions energy: -158.454 where: short stacking energy: -59.160 Base-Backbone interact. energy: -0.247 local terms energy: -85.456335 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -14.089 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: 407 Temperature: 0.900000 Total energy: -476.271337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.271337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.361916 (E_RNA) where: Base-Base interactions energy: -320.548 where: short stacking energy: -158.466 Base-Backbone interact. energy: -1.327 local terms energy: -154.487465 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -47.705 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: 407 Temperature: 0.950000 Total energy: -441.173641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.173641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.197285 (E_RNA) where: Base-Base interactions energy: -293.318 where: short stacking energy: -139.817 Base-Backbone interact. energy: -0.843 local terms energy: -147.036575 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -43.232 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: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -440.692198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.692198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.692198 (E_RNA) where: Base-Base interactions energy: -296.837 where: short stacking energy: -138.833 Base-Backbone interact. energy: -0.561 local terms energy: -143.294056 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -41.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -391.972655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.972655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.037452 (E_RNA) where: Base-Base interactions energy: -258.312 where: short stacking energy: -123.915 Base-Backbone interact. energy: -0.230 local terms energy: -133.495745 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -34.922 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: 407 Temperature: 1.100000 Total energy: -407.660111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.660111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.685569 (E_RNA) where: Base-Base interactions energy: -284.357 where: short stacking energy: -119.377 Base-Backbone interact. energy: -0.200 local terms energy: -123.128418 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -32.576 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: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -411.690670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.690670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.690670 (E_RNA) where: Base-Base interactions energy: -288.150 where: short stacking energy: -125.229 Base-Backbone interact. energy: -0.408 local terms energy: -123.132379 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 0.000 (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: 407 Temperature: 1.200000 Total energy: -345.264271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.264271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.332790 (E_RNA) where: Base-Base interactions energy: -234.878 where: short stacking energy: -112.089 Base-Backbone interact. energy: -0.671 local terms energy: -109.783972 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -29.850 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: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -331.865381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.865381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.991224 (E_RNA) where: Base-Base interactions energy: -207.914 where: short stacking energy: -96.992 Base-Backbone interact. energy: 0.687 local terms energy: -124.764904 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -25.548 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -241.725817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.725817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.761965 (E_RNA) where: Base-Base interactions energy: -142.854 where: short stacking energy: -82.532 Base-Backbone interact. energy: 0.700 local terms energy: -100.607502 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -11.103 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -286.965388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.965388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.074853 (E_RNA) where: Base-Base interactions energy: -195.919 where: short stacking energy: -92.787 Base-Backbone interact. energy: 0.597 local terms energy: -91.752985 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -20.828 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: 408 Temperature: 0.900000 Total energy: -458.718009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.718009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.718009 (E_RNA) where: Base-Base interactions energy: -310.871 where: short stacking energy: -135.740 Base-Backbone interact. energy: -0.360 local terms energy: -147.486299 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 0.000 (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: 408 Temperature: 0.950000 Total energy: -449.676653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.676653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.774676 (E_RNA) where: Base-Base interactions energy: -306.433 where: short stacking energy: -143.090 Base-Backbone interact. energy: 0.768 local terms energy: -144.109627 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -46.519 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: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -432.666551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.666551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.717644 (E_RNA) where: Base-Base interactions energy: -291.182 where: short stacking energy: -134.398 Base-Backbone interact. energy: -0.366 local terms energy: -141.169473 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -411.669387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.669387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.717218 (E_RNA) where: Base-Base interactions energy: -281.109 where: short stacking energy: -126.162 Base-Backbone interact. energy: -0.857 local terms energy: -129.750559 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -32.405 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -419.810223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.810223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.939938 (E_RNA) where: Base-Base interactions energy: -284.803 where: short stacking energy: -125.512 Base-Backbone interact. energy: -0.002 local terms energy: -135.134668 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -36.116 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: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -395.330994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.330994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.694518 (E_RNA) where: Base-Base interactions energy: -270.166 where: short stacking energy: -120.273 Base-Backbone interact. energy: -0.706 local terms energy: -124.822491 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -36.594 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: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -325.096143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.096143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.193841 (E_RNA) where: Base-Base interactions energy: -222.912 where: short stacking energy: -106.850 Base-Backbone interact. energy: -0.498 local terms energy: -101.783857 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -22.963 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -290.400211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.400211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.475615 (E_RNA) where: Base-Base interactions energy: -187.602 where: short stacking energy: -87.572 Base-Backbone interact. energy: -0.117 local terms energy: -102.755764 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -18.093 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -310.991235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.991235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.161356 (E_RNA) where: Base-Base interactions energy: -204.925 where: short stacking energy: -100.616 Base-Backbone interact. energy: -1.414 local terms energy: -104.822950 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -27.705 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: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -247.872032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.872032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.917271 (E_RNA) where: Base-Base interactions energy: -147.466 where: short stacking energy: -75.871 Base-Backbone interact. energy: -0.715 local terms energy: -99.736182 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -13.759 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: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -459.893286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.893286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.983585 (E_RNA) where: Base-Base interactions energy: -314.441 where: short stacking energy: -149.566 Base-Backbone interact. energy: -0.016 local terms energy: -145.526579 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -43.454 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: 409 Temperature: 0.950000 Total energy: -443.370137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.370137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.370137 (E_RNA) where: Base-Base interactions energy: -316.557 where: short stacking energy: -136.344 Base-Backbone interact. energy: -0.122 local terms energy: -126.690955 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -444.123959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.123959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.981377 (E_RNA) where: Base-Base interactions energy: -305.210 where: short stacking energy: -131.814 Base-Backbone interact. energy: 0.629 local terms energy: -141.399834 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 1.857 (S_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: 409 Temperature: 1.050000 Total energy: -434.301011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.301011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.310690 (E_RNA) where: Base-Base interactions energy: -299.486 where: short stacking energy: -131.304 Base-Backbone interact. energy: -0.969 local terms energy: -133.855277 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -393.797478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.797478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.996636 (E_RNA) where: Base-Base interactions energy: -270.505 where: short stacking energy: -121.395 Base-Backbone interact. energy: -0.863 local terms energy: -122.629061 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -28.940 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -381.486443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.486443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.619286 (E_RNA) where: Base-Base interactions energy: -262.216 where: short stacking energy: -116.452 Base-Backbone interact. energy: -0.120 local terms energy: -119.283159 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -29.699 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -306.945391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.945391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.122372 (E_RNA) where: Base-Base interactions energy: -190.914 where: short stacking energy: -95.787 Base-Backbone interact. energy: -0.124 local terms energy: -116.084182 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -25.607 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: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -291.584614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.584614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.548246 (E_RNA) where: Base-Base interactions energy: -185.469 where: short stacking energy: -101.783 Base-Backbone interact. energy: -0.027 local terms energy: -107.052323 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -24.638 Dist. restrs. and SS energy: 0.964 (S_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: -306.616657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.616657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.620629 (E_RNA) where: Base-Base interactions energy: -202.321 where: short stacking energy: -89.755 Base-Backbone interact. energy: -0.061 local terms energy: -105.238001 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -21.863 Dist. restrs. and SS energy: 1.004 (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: 409 Temperature: 1.350000 Total energy: -224.225938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.225938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.365738 (E_RNA) where: Base-Base interactions energy: -136.295 where: short stacking energy: -65.017 Base-Backbone interact. energy: -0.235 local terms energy: -87.835557 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -7.714 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -457.716110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.716110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.718353 (E_RNA) where: Base-Base interactions energy: -309.287 where: short stacking energy: -134.733 Base-Backbone interact. energy: -0.123 local terms energy: -148.308025 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -40.709 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: 410 Temperature: 0.950000 Total energy: -454.613417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.613417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.643401 (E_RNA) where: Base-Base interactions energy: -304.873 where: short stacking energy: -140.746 Base-Backbone interact. energy: -0.002 local terms energy: -149.768955 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -44.791 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -442.855160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.855160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.860443 (E_RNA) where: Base-Base interactions energy: -301.250 where: short stacking energy: -133.684 Base-Backbone interact. energy: -1.047 local terms energy: -140.563530 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -42.795 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: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -431.101873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.101873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.597184 (E_RNA) where: Base-Base interactions energy: -307.979 where: short stacking energy: -136.548 Base-Backbone interact. energy: -0.274 local terms energy: -126.344789 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -41.166 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -378.563068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.563068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.563068 (E_RNA) where: Base-Base interactions energy: -256.183 where: short stacking energy: -116.422 Base-Backbone interact. energy: -0.522 local terms energy: -121.858926 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -29.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -376.297546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.297546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.297546 (E_RNA) where: Base-Base interactions energy: -258.059 where: short stacking energy: -106.885 Base-Backbone interact. energy: -0.255 local terms energy: -117.983712 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -24.399 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: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -280.154891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.154891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.214021 (E_RNA) where: Base-Base interactions energy: -163.168 where: short stacking energy: -83.671 Base-Backbone interact. energy: -0.623 local terms energy: -116.423384 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -22.515 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: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -318.817079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.817079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.819365 (E_RNA) where: Base-Base interactions energy: -195.164 where: short stacking energy: -81.924 Base-Backbone interact. energy: -0.017 local terms energy: -123.638698 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -26.246 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: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -309.286418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.286418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.313450 (E_RNA) where: Base-Base interactions energy: -208.579 where: short stacking energy: -92.210 Base-Backbone interact. energy: 1.553 local terms energy: -102.286835 where: bonds (distance) C4'-P energy: -8.973 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -23.596 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -240.058174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.058174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.269927 (E_RNA) where: Base-Base interactions energy: -159.655 where: short stacking energy: -89.969 Base-Backbone interact. energy: -0.289 local terms energy: -80.326523 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -2.153 tors. eta vs tors. theta energy: -16.322 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -452.297963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.297963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.297963 (E_RNA) where: Base-Base interactions energy: -300.308 where: short stacking energy: -141.735 Base-Backbone interact. energy: -0.404 local terms energy: -151.585384 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -43.041 Dist. restrs. and SS energy: 0.000 (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: 411 Temperature: 0.950000 Total energy: -461.992891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.992891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.003760 (E_RNA) where: Base-Base interactions energy: -312.814 where: short stacking energy: -141.281 Base-Backbone interact. energy: -0.018 local terms energy: -149.172020 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -40.366 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: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -429.812927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.812927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.112693 (E_RNA) where: Base-Base interactions energy: -290.234 where: short stacking energy: -114.006 Base-Backbone interact. energy: -0.834 local terms energy: -139.044882 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -31.008 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: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -444.083643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.083643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.520742 (E_RNA) where: Base-Base interactions energy: -313.792 where: short stacking energy: -131.358 Base-Backbone interact. energy: -0.703 local terms energy: -130.026205 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -37.811 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: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -407.647614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.647614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.766300 (E_RNA) where: Base-Base interactions energy: -275.268 where: short stacking energy: -128.596 Base-Backbone interact. energy: 0.090 local terms energy: -132.588242 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -32.982 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: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -374.193449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.193449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.219592 (E_RNA) where: Base-Base interactions energy: -271.458 where: short stacking energy: -112.569 Base-Backbone interact. energy: -0.742 local terms energy: -102.019554 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -23.609 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: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -279.873947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.873947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.952329 (E_RNA) where: Base-Base interactions energy: -180.275 where: short stacking energy: -96.586 Base-Backbone interact. energy: -0.452 local terms energy: -99.225427 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -24.186 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: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -318.292443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.292443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.299580 (E_RNA) where: Base-Base interactions energy: -198.043 where: short stacking energy: -95.056 Base-Backbone interact. energy: -0.880 local terms energy: -119.376708 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -23.077 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -277.066935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.066935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.269951 (E_RNA) where: Base-Base interactions energy: -166.285 where: short stacking energy: -90.194 Base-Backbone interact. energy: -0.067 local terms energy: -110.917197 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -24.083 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: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -238.186277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.186277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.186277 (E_RNA) where: Base-Base interactions energy: -150.059 where: short stacking energy: -76.631 Base-Backbone interact. energy: -0.108 local terms energy: -88.019283 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -13.965 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -16.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -456.552083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.552083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.740122 (E_RNA) where: Base-Base interactions energy: -309.302 where: short stacking energy: -143.287 Base-Backbone interact. energy: 0.994 local terms energy: -148.431588 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -451.499505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.499505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.518199 (E_RNA) where: Base-Base interactions energy: -296.619 where: short stacking energy: -126.740 Base-Backbone interact. energy: -0.123 local terms energy: -154.776014 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -45.112 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: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -453.602532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.602532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.719354 (E_RNA) where: Base-Base interactions energy: -311.949 where: short stacking energy: -134.253 Base-Backbone interact. energy: -1.379 local terms energy: -141.391317 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -38.253 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -414.535195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.535195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.770057 (E_RNA) where: Base-Base interactions energy: -280.226 where: short stacking energy: -122.370 Base-Backbone interact. energy: -0.177 local terms energy: -134.366561 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -36.936 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: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -417.555830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.555830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.174910 (E_RNA) where: Base-Base interactions energy: -286.679 where: short stacking energy: -126.992 Base-Backbone interact. energy: 0.391 local terms energy: -131.886490 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -37.755 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -384.749976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.749976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.186852 (E_RNA) where: Base-Base interactions energy: -266.812 where: short stacking energy: -116.500 Base-Backbone interact. energy: -0.105 local terms energy: -118.269507 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -32.033 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -300.545034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.545034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.725196 (E_RNA) where: Base-Base interactions energy: -184.033 where: short stacking energy: -87.592 Base-Backbone interact. energy: -0.714 local terms energy: -115.978509 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -18.938 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -285.547368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.547368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.570004 (E_RNA) where: Base-Base interactions energy: -187.369 where: short stacking energy: -92.987 Base-Backbone interact. energy: -0.214 local terms energy: -97.987099 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -14.711 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: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -306.737489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.737489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.824522 (E_RNA) where: Base-Base interactions energy: -216.920 where: short stacking energy: -90.676 Base-Backbone interact. energy: -0.123 local terms energy: -89.780837 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -23.001 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: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -237.139966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.139966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.155409 (E_RNA) where: Base-Base interactions energy: -155.032 where: short stacking energy: -69.746 Base-Backbone interact. energy: -0.428 local terms energy: -81.695357 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -8.891 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: 413 Temperature: 0.900000 Total energy: -464.759272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.759272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.006814 (E_RNA) where: Base-Base interactions energy: -312.029 where: short stacking energy: -147.176 Base-Backbone interact. energy: -0.008 local terms energy: -153.969841 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -45.367 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: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -459.037543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.037543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.309274 (E_RNA) where: Base-Base interactions energy: -310.982 where: short stacking energy: -142.211 Base-Backbone interact. energy: -0.021 local terms energy: -150.305485 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -43.822 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -434.441935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.441935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.592427 (E_RNA) where: Base-Base interactions energy: -290.222 where: short stacking energy: -133.908 Base-Backbone interact. energy: -0.440 local terms energy: -143.930019 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -432.578655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.578655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.808879 (E_RNA) where: Base-Base interactions energy: -298.110 where: short stacking energy: -129.196 Base-Backbone interact. energy: 0.453 local terms energy: -135.151864 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -33.880 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: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -400.089920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.089920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.265607 (E_RNA) where: Base-Base interactions energy: -264.985 where: short stacking energy: -128.165 Base-Backbone interact. energy: -0.083 local terms energy: -135.197287 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -43.681 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: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -407.064026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.064026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.139686 (E_RNA) where: Base-Base interactions energy: -283.952 where: short stacking energy: -115.462 Base-Backbone interact. energy: -1.752 local terms energy: -121.435135 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -33.925 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -310.214147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.214147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.477898 (E_RNA) where: Base-Base interactions energy: -206.321 where: short stacking energy: -107.067 Base-Backbone interact. energy: -1.050 local terms energy: -103.107406 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -25.310 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -313.018139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.018139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.132842 (E_RNA) where: Base-Base interactions energy: -203.014 where: short stacking energy: -105.505 Base-Backbone interact. energy: -0.599 local terms energy: -109.519720 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -27.513 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -290.680203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.680203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.852267 (E_RNA) where: Base-Base interactions energy: -206.329 where: short stacking energy: -84.261 Base-Backbone interact. energy: -0.478 local terms energy: -84.045166 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -16.680 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: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -229.187342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.187342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.263546 (E_RNA) where: Base-Base interactions energy: -140.834 where: short stacking energy: -69.205 Base-Backbone interact. energy: -0.192 local terms energy: -88.237613 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -12.583 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -461.122778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.122778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.488018 (E_RNA) where: Base-Base interactions energy: -312.248 where: short stacking energy: -137.501 Base-Backbone interact. energy: -0.028 local terms energy: -149.212066 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -44.807 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: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -464.424078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.424078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.702225 (E_RNA) where: Base-Base interactions energy: -317.584 where: short stacking energy: -146.631 Base-Backbone interact. energy: -0.678 local terms energy: -146.440446 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -41.601 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: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -454.439873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.439873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.439873 (E_RNA) where: Base-Base interactions energy: -298.627 where: short stacking energy: -139.062 Base-Backbone interact. energy: -1.194 local terms energy: -154.618970 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -421.059404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.059404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.254991 (E_RNA) where: Base-Base interactions energy: -288.696 where: short stacking energy: -118.041 Base-Backbone interact. energy: -1.258 local terms energy: -131.300917 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -410.958282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.958282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.964308 (E_RNA) where: Base-Base interactions energy: -281.413 where: short stacking energy: -123.810 Base-Backbone interact. energy: -0.671 local terms energy: -128.880444 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -38.252 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: 414 Temperature: 1.150000 Total energy: -407.994098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.994098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.212970 (E_RNA) where: Base-Base interactions energy: -291.920 where: short stacking energy: -127.935 Base-Backbone interact. energy: -0.716 local terms energy: -115.577464 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -13.211 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -295.676006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.676006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.825727 (E_RNA) where: Base-Base interactions energy: -190.676 where: short stacking energy: -96.627 Base-Backbone interact. energy: -0.298 local terms energy: -104.850902 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -19.031 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: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -312.079383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.079383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.184713 (E_RNA) where: Base-Base interactions energy: -206.423 where: short stacking energy: -83.377 Base-Backbone interact. energy: -0.878 local terms energy: -104.883860 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -16.216 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -252.220937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.220937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.226658 (E_RNA) where: Base-Base interactions energy: -155.222 where: short stacking energy: -74.883 Base-Backbone interact. energy: -1.158 local terms energy: -95.847213 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -11.892 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: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -267.281849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.281849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.651596 (E_RNA) where: Base-Base interactions energy: -166.396 where: short stacking energy: -79.599 Base-Backbone interact. energy: -0.856 local terms energy: -100.399489 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -20.882 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -462.000912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.000912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.937360 (E_RNA) where: Base-Base interactions energy: -326.893 where: short stacking energy: -139.799 Base-Backbone interact. energy: -0.700 local terms energy: -136.344566 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -42.623 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -439.682963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.682963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.828435 (E_RNA) where: Base-Base interactions energy: -295.037 where: short stacking energy: -136.987 Base-Backbone interact. energy: -0.523 local terms energy: -144.267758 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -41.283 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: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -447.180190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.180190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.903208 (E_RNA) where: Base-Base interactions energy: -305.070 where: short stacking energy: -137.406 Base-Backbone interact. energy: -0.082 local terms energy: -142.751414 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -435.072899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.072899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.072899 (E_RNA) where: Base-Base interactions energy: -300.921 where: short stacking energy: -130.666 Base-Backbone interact. energy: -0.253 local terms energy: -133.898151 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -38.061 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: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -385.101871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.101871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.403388 (E_RNA) where: Base-Base interactions energy: -255.293 where: short stacking energy: -123.941 Base-Backbone interact. energy: -1.234 local terms energy: -128.876479 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -33.728 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -407.975229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.975229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.001755 (E_RNA) where: Base-Base interactions energy: -290.569 where: short stacking energy: -117.243 Base-Backbone interact. energy: -0.050 local terms energy: -118.382398 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -34.077 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -326.737898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.737898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.737898 (E_RNA) where: Base-Base interactions energy: -213.698 where: short stacking energy: -103.836 Base-Backbone interact. energy: 0.022 local terms energy: -113.062373 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -21.967 Dist. restrs. and SS energy: 0.000 (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: 415 Temperature: 1.250000 Total energy: -300.572662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.572662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.585253 (E_RNA) where: Base-Base interactions energy: -198.258 where: short stacking energy: -95.915 Base-Backbone interact. energy: -0.229 local terms energy: -102.098334 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -24.387 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: 415 Temperature: 1.300000 Total energy: -259.773066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.773066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.916054 (E_RNA) where: Base-Base interactions energy: -147.255 where: short stacking energy: -88.361 Base-Backbone interact. energy: -0.516 local terms energy: -112.144984 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -19.438 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: 415 Temperature: 1.350000 Total energy: -287.041850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.041850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.052302 (E_RNA) where: Base-Base interactions energy: -183.831 where: short stacking energy: -83.073 Base-Backbone interact. energy: -0.067 local terms energy: -103.153838 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -24.018 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: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -451.405132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.405132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.808784 (E_RNA) where: Base-Base interactions energy: -311.459 where: short stacking energy: -122.474 Base-Backbone interact. energy: 0.074 local terms energy: -140.424467 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -36.271 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: 2, replica: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -439.073642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.073642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.083161 (E_RNA) where: Base-Base interactions energy: -285.759 where: short stacking energy: -137.079 Base-Backbone interact. energy: 0.551 local terms energy: -153.874902 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -455.330225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.330225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.104395 (E_RNA) where: Base-Base interactions energy: -310.514 where: short stacking energy: -134.243 Base-Backbone interact. energy: 0.313 local terms energy: -145.903741 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -40.931 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -431.126992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.126992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.126992 (E_RNA) where: Base-Base interactions energy: -298.924 where: short stacking energy: -134.498 Base-Backbone interact. energy: -0.577 local terms energy: -131.625895 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 0.000 (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: 416 Temperature: 1.100000 Total energy: -383.133816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.133816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.173196 (E_RNA) where: Base-Base interactions energy: -263.439 where: short stacking energy: -125.657 Base-Backbone interact. energy: -0.387 local terms energy: -119.346890 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -30.531 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -364.405804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.405804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.407318 (E_RNA) where: Base-Base interactions energy: -243.860 where: short stacking energy: -112.024 Base-Backbone interact. energy: -0.653 local terms energy: -119.894104 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -24.846 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -282.073054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.073054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.124774 (E_RNA) where: Base-Base interactions energy: -175.679 where: short stacking energy: -92.733 Base-Backbone interact. energy: 0.888 local terms energy: -107.333902 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -21.166 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: 416 Temperature: 1.250000 Total energy: -325.563172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.563172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.593803 (E_RNA) where: Base-Base interactions energy: -210.232 where: short stacking energy: -110.173 Base-Backbone interact. energy: -1.147 local terms energy: -114.214797 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -26.536 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: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -301.384411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.384411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.534068 (E_RNA) where: Base-Base interactions energy: -201.548 where: short stacking energy: -95.373 Base-Backbone interact. energy: 1.164 local terms energy: -101.150191 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -14.009 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -25.652 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: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -247.209746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.209746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.408931 (E_RNA) where: Base-Base interactions energy: -161.069 where: short stacking energy: -86.370 Base-Backbone interact. energy: 4.154 local terms energy: -90.494094 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -9.970 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -13.719 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: 417 Temperature: 0.900000 Total energy: -460.647086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.647086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.721727 (E_RNA) where: Base-Base interactions energy: -321.453 where: short stacking energy: -146.989 Base-Backbone interact. energy: -0.061 local terms energy: -139.207197 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -41.745 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -447.418254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.418254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.428184 (E_RNA) where: Base-Base interactions energy: -290.376 where: short stacking energy: -139.199 Base-Backbone interact. energy: -0.307 local terms energy: -156.744841 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -46.218 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -438.959840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.959840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.972941 (E_RNA) where: Base-Base interactions energy: -308.617 where: short stacking energy: -128.421 Base-Backbone interact. energy: -0.484 local terms energy: -129.872381 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -35.405 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: 417 Temperature: 1.050000 Total energy: -419.834768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.834768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.428066 (E_RNA) where: Base-Base interactions energy: -293.737 where: short stacking energy: -129.435 Base-Backbone interact. energy: -0.355 local terms energy: -126.335367 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -382.375363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.375363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.403736 (E_RNA) where: Base-Base interactions energy: -254.405 where: short stacking energy: -112.613 Base-Backbone interact. energy: -0.210 local terms energy: -127.788853 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -22.798 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -335.926770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.926770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.072978 (E_RNA) where: Base-Base interactions energy: -218.572 where: short stacking energy: -108.698 Base-Backbone interact. energy: -0.114 local terms energy: -117.387213 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -27.139 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: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -310.770433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.770433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.771182 (E_RNA) where: Base-Base interactions energy: -195.639 where: short stacking energy: -85.764 Base-Backbone interact. energy: -0.423 local terms energy: -114.709746 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -19.167 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -278.974409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.974409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.998171 (E_RNA) where: Base-Base interactions energy: -181.978 where: short stacking energy: -88.614 Base-Backbone interact. energy: -0.500 local terms energy: -96.520275 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -11.981 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: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -269.462341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.462341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.587496 (E_RNA) where: Base-Base interactions energy: -161.260 where: short stacking energy: -80.658 Base-Backbone interact. energy: 0.719 local terms energy: -109.046014 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -14.209 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: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -234.887863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.887863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.096527 (E_RNA) where: Base-Base interactions energy: -151.648 where: short stacking energy: -73.905 Base-Backbone interact. energy: -0.488 local terms energy: -82.960423 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -8.769 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: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -467.968083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.968083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.992158 (E_RNA) where: Base-Base interactions energy: -319.865 where: short stacking energy: -141.414 Base-Backbone interact. energy: -1.186 local terms energy: -146.941332 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -43.682 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -438.580427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.580427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.625478 (E_RNA) where: Base-Base interactions energy: -302.375 where: short stacking energy: -131.846 Base-Backbone interact. energy: -0.016 local terms energy: -136.234828 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -449.683056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.683056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.688254 (E_RNA) where: Base-Base interactions energy: -302.917 where: short stacking energy: -136.051 Base-Backbone interact. energy: -0.095 local terms energy: -146.676124 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -42.977 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: 418 Temperature: 1.050000 Total energy: -425.572079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.572079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.765169 (E_RNA) where: Base-Base interactions energy: -298.717 where: short stacking energy: -133.886 Base-Backbone interact. energy: -0.655 local terms energy: -126.393268 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -39.815 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: 418 Temperature: 1.100000 Total energy: -394.064406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.064406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.072015 (E_RNA) where: Base-Base interactions energy: -260.947 where: short stacking energy: -115.507 Base-Backbone interact. energy: -0.370 local terms energy: -132.754856 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -32.843 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: 418 Temperature: 1.150000 Total energy: -325.131379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.131379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.168630 (E_RNA) where: Base-Base interactions energy: -215.865 where: short stacking energy: -112.561 Base-Backbone interact. energy: 1.780 local terms energy: -111.083295 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -24.595 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -327.591487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.591487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.802028 (E_RNA) where: Base-Base interactions energy: -219.889 where: short stacking energy: -106.616 Base-Backbone interact. energy: -0.289 local terms energy: -107.624388 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -6.184 tors. eta vs tors. theta energy: -23.387 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: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -241.852471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.852471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.982470 (E_RNA) where: Base-Base interactions energy: -136.463 where: short stacking energy: -67.120 Base-Backbone interact. energy: -2.150 local terms energy: -103.369481 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -12.794 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: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -258.001923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.001923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.018097 (E_RNA) where: Base-Base interactions energy: -155.102 where: short stacking energy: -62.923 Base-Backbone interact. energy: -0.485 local terms energy: -102.431752 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -8.043 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: 418 Temperature: 1.350000 Total energy: -262.320789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.320789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.502091 (E_RNA) where: Base-Base interactions energy: -162.066 where: short stacking energy: -85.529 Base-Backbone interact. energy: -0.395 local terms energy: -100.041547 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -18.507 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: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -466.715109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.715109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.819313 (E_RNA) where: Base-Base interactions energy: -315.307 where: short stacking energy: -142.184 Base-Backbone interact. energy: -0.565 local terms energy: -150.948071 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -39.537 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: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -460.635405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.635405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.744333 (E_RNA) where: Base-Base interactions energy: -314.314 where: short stacking energy: -142.643 Base-Backbone interact. energy: -0.101 local terms energy: -146.329242 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -456.070714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.070714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.140632 (E_RNA) where: Base-Base interactions energy: -305.916 where: short stacking energy: -138.391 Base-Backbone interact. energy: -0.215 local terms energy: -150.009576 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -42.524 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: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -398.320131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.320131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.398947 (E_RNA) where: Base-Base interactions energy: -268.453 where: short stacking energy: -123.367 Base-Backbone interact. energy: -0.042 local terms energy: -129.903648 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -30.329 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -419.377554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.377554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.514025 (E_RNA) where: Base-Base interactions energy: -306.225 where: short stacking energy: -134.794 Base-Backbone interact. energy: -0.220 local terms energy: -113.068783 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -32.608 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: 419 Temperature: 1.150000 Total energy: -337.321255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.321255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.346659 (E_RNA) where: Base-Base interactions energy: -220.660 where: short stacking energy: -98.430 Base-Backbone interact. energy: 0.398 local terms energy: -117.084119 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -24.033 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -340.638053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.638053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.688991 (E_RNA) where: Base-Base interactions energy: -221.912 where: short stacking energy: -103.242 Base-Backbone interact. energy: -1.383 local terms energy: -117.393903 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -22.248 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: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -271.438061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.438061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.598959 (E_RNA) where: Base-Base interactions energy: -176.280 where: short stacking energy: -78.453 Base-Backbone interact. energy: 0.373 local terms energy: -95.691827 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -17.906 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: 419 Temperature: 1.300000 Total energy: -241.814583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.814583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.903911 (E_RNA) where: Base-Base interactions energy: -140.252 where: short stacking energy: -72.481 Base-Backbone interact. energy: -0.120 local terms energy: -101.531618 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -9.252 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: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -258.372154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.372154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.576097 (E_RNA) where: Base-Base interactions energy: -146.945 where: short stacking energy: -81.319 Base-Backbone interact. energy: 0.465 local terms energy: -112.096010 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -12.610 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -459.037172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.037172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.162432 (E_RNA) where: Base-Base interactions energy: -317.275 where: short stacking energy: -140.616 Base-Backbone interact. energy: -0.180 local terms energy: -141.708379 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -38.408 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: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -448.276031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.276031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.826785 (E_RNA) where: Base-Base interactions energy: -305.641 where: short stacking energy: -144.086 Base-Backbone interact. energy: -0.010 local terms energy: -143.175873 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -42.075 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: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -430.442133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.442133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.451035 (E_RNA) where: Base-Base interactions energy: -291.958 where: short stacking energy: -138.552 Base-Backbone interact. energy: -1.337 local terms energy: -137.155528 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -35.541 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: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -413.379774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.379774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.524813 (E_RNA) where: Base-Base interactions energy: -287.486 where: short stacking energy: -119.644 Base-Backbone interact. energy: -0.087 local terms energy: -125.952164 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -34.908 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: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -379.040208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.040208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.154234 (E_RNA) where: Base-Base interactions energy: -250.127 where: short stacking energy: -116.152 Base-Backbone interact. energy: -0.280 local terms energy: -128.746654 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -32.378 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: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -406.322691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.322691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.542251 (E_RNA) where: Base-Base interactions energy: -297.226 where: short stacking energy: -109.674 Base-Backbone interact. energy: -0.465 local terms energy: -108.851918 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -32.899 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -305.881485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.881485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.890734 (E_RNA) where: Base-Base interactions energy: -198.152 where: short stacking energy: -101.081 Base-Backbone interact. energy: -0.216 local terms energy: -107.522732 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -18.017 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -313.096745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.096745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.106545 (E_RNA) where: Base-Base interactions energy: -210.951 where: short stacking energy: -94.852 Base-Backbone interact. energy: -0.686 local terms energy: -101.469430 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -19.799 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: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -275.141785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.141785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.335042 (E_RNA) where: Base-Base interactions energy: -167.915 where: short stacking energy: -83.122 Base-Backbone interact. energy: -0.943 local terms energy: -106.477035 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -20.135 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -246.618477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.618477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.837558 (E_RNA) where: Base-Base interactions energy: -141.315 where: short stacking energy: -67.392 Base-Backbone interact. energy: -0.196 local terms energy: -105.327202 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -15.516 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -465.221814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.221814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.527247 (E_RNA) where: Base-Base interactions energy: -319.578 where: short stacking energy: -149.853 Base-Backbone interact. energy: 0.336 local terms energy: -146.285585 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -40.994 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: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -451.101229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.101229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.703867 (E_RNA) where: Base-Base interactions energy: -308.084 where: short stacking energy: -135.539 Base-Backbone interact. energy: -0.004 local terms energy: -143.615153 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -44.586 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -422.946306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.946306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.099079 (E_RNA) where: Base-Base interactions energy: -285.953 where: short stacking energy: -126.788 Base-Backbone interact. energy: -0.323 local terms energy: -136.824036 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -33.209 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: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -373.744757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.744757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.744757 (E_RNA) where: Base-Base interactions energy: -250.699 where: short stacking energy: -113.918 Base-Backbone interact. energy: -0.348 local terms energy: -122.698010 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -25.713 Dist. restrs. and SS energy: 0.000 (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: 421 Temperature: 1.100000 Total energy: -412.510754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.510754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.597951 (E_RNA) where: Base-Base interactions energy: -273.434 where: short stacking energy: -128.657 Base-Backbone interact. energy: -0.267 local terms energy: -138.897252 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -40.662 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -413.426534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.426534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.457642 (E_RNA) where: Base-Base interactions energy: -278.075 where: short stacking energy: -124.879 Base-Backbone interact. energy: -0.017 local terms energy: -135.365666 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -38.075 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: 421 Temperature: 1.200000 Total energy: -298.641209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.641209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.680669 (E_RNA) where: Base-Base interactions energy: -193.245 where: short stacking energy: -92.489 Base-Backbone interact. energy: -1.640 local terms energy: -103.795815 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -19.124 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: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -282.540896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.540896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.649545 (E_RNA) where: Base-Base interactions energy: -183.019 where: short stacking energy: -87.057 Base-Backbone interact. energy: -0.538 local terms energy: -99.093216 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -20.687 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -324.978800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.978800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.032507 (E_RNA) where: Base-Base interactions energy: -220.090 where: short stacking energy: -99.832 Base-Backbone interact. energy: -0.124 local terms energy: -104.819019 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -27.859 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: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -250.409235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.409235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.485043 (E_RNA) where: Base-Base interactions energy: -172.318 where: short stacking energy: -81.215 Base-Backbone interact. energy: -1.051 local terms energy: -77.115672 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -11.890 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -10.561 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -458.378241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.378241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.379285 (E_RNA) where: Base-Base interactions energy: -319.642 where: short stacking energy: -137.951 Base-Backbone interact. energy: -0.022 local terms energy: -138.715000 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -448.453035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.453035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.016576 (E_RNA) where: Base-Base interactions energy: -309.872 where: short stacking energy: -133.096 Base-Backbone interact. energy: -0.860 local terms energy: -138.284811 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -36.252 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: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -414.732955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.732955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.739390 (E_RNA) where: Base-Base interactions energy: -276.705 where: short stacking energy: -130.671 Base-Backbone interact. energy: -0.028 local terms energy: -138.005661 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -420.097181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.097181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.150620 (E_RNA) where: Base-Base interactions energy: -283.213 where: short stacking energy: -130.120 Base-Backbone interact. energy: -0.246 local terms energy: -136.691779 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -43.232 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -420.392019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.392019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.428032 (E_RNA) where: Base-Base interactions energy: -284.580 where: short stacking energy: -126.663 Base-Backbone interact. energy: -1.045 local terms energy: -134.802675 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -37.915 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: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -402.858294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.858294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.871526 (E_RNA) where: Base-Base interactions energy: -281.094 where: short stacking energy: -136.300 Base-Backbone interact. energy: -0.336 local terms energy: -121.442028 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -38.923 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -298.592573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.592573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.636938 (E_RNA) where: Base-Base interactions energy: -198.856 where: short stacking energy: -90.324 Base-Backbone interact. energy: 0.032 local terms energy: -99.812799 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -13.787 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -299.972509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.972509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.825496 (E_RNA) where: Base-Base interactions energy: -195.041 where: short stacking energy: -71.072 Base-Backbone interact. energy: -0.983 local terms energy: -105.801870 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -18.916 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -361.526622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.526622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.652457 (E_RNA) where: Base-Base interactions energy: -252.382 where: short stacking energy: -104.106 Base-Backbone interact. energy: -0.145 local terms energy: -109.126295 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -26.770 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: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -245.259361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.259361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.367940 (E_RNA) where: Base-Base interactions energy: -154.113 where: short stacking energy: -82.680 Base-Backbone interact. energy: -0.332 local terms energy: -90.923438 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -10.947 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: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -447.710630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.710630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.100546 (E_RNA) where: Base-Base interactions energy: -300.315 where: short stacking energy: -127.255 Base-Backbone interact. energy: -1.368 local terms energy: -146.417969 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -40.909 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -457.872191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.872191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.899214 (E_RNA) where: Base-Base interactions energy: -318.882 where: short stacking energy: -144.012 Base-Backbone interact. energy: -1.045 local terms energy: -137.972829 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -39.854 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: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -419.203243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.203243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.332801 (E_RNA) where: Base-Base interactions energy: -290.312 where: short stacking energy: -137.152 Base-Backbone interact. energy: -0.442 local terms energy: -128.578423 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -430.202112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.202112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.441926 (E_RNA) where: Base-Base interactions energy: -292.169 where: short stacking energy: -135.568 Base-Backbone interact. energy: -0.170 local terms energy: -140.102948 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -422.436541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.436541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.517035 (E_RNA) where: Base-Base interactions energy: -279.548 where: short stacking energy: -135.010 Base-Backbone interact. energy: -0.086 local terms energy: -142.883494 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -34.672 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: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -400.432997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.432997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.432997 (E_RNA) where: Base-Base interactions energy: -272.792 where: short stacking energy: -128.361 Base-Backbone interact. energy: -0.229 local terms energy: -127.412263 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 0.000 (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: 423 Temperature: 1.200000 Total energy: -300.289131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.289131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.406655 (E_RNA) where: Base-Base interactions energy: -191.514 where: short stacking energy: -88.623 Base-Backbone interact. energy: -0.192 local terms energy: -108.700693 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -20.994 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -333.259254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.259254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.306711 (E_RNA) where: Base-Base interactions energy: -218.900 where: short stacking energy: -104.189 Base-Backbone interact. energy: 0.278 local terms energy: -114.684421 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -27.424 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: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -292.833992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.833992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.837148 (E_RNA) where: Base-Base interactions energy: -191.452 where: short stacking energy: -89.249 Base-Backbone interact. energy: -2.215 local terms energy: -99.170272 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -21.731 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -253.356028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.356028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.356936 (E_RNA) where: Base-Base interactions energy: -153.685 where: short stacking energy: -79.492 Base-Backbone interact. energy: 1.664 local terms energy: -101.336276 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -15.956 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: 424 Temperature: 0.900000 Total energy: -464.977428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.977428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.980650 (E_RNA) where: Base-Base interactions energy: -325.178 where: short stacking energy: -148.586 Base-Backbone interact. energy: -0.408 local terms energy: -139.394417 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -39.459 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: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -448.468280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.468280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.468280 (E_RNA) where: Base-Base interactions energy: -304.395 where: short stacking energy: -133.304 Base-Backbone interact. energy: -0.710 local terms energy: -143.363041 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 0.000 (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: 424 Temperature: 1.000000 Total energy: -428.986801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.986801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.600182 (E_RNA) where: Base-Base interactions energy: -299.245 where: short stacking energy: -127.187 Base-Backbone interact. energy: -1.293 local terms energy: -129.061459 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -32.825 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -425.120147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.120147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.120147 (E_RNA) where: Base-Base interactions energy: -297.794 where: short stacking energy: -128.953 Base-Backbone interact. energy: -0.128 local terms energy: -127.197785 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -401.894210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.894210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.907396 (E_RNA) where: Base-Base interactions energy: -269.610 where: short stacking energy: -118.512 Base-Backbone interact. energy: 0.584 local terms energy: -132.881829 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -33.037 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: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -383.268679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.268679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.299162 (E_RNA) where: Base-Base interactions energy: -260.075 where: short stacking energy: -119.771 Base-Backbone interact. energy: 0.277 local terms energy: -123.500887 where: bonds (distance) C4'-P energy: -12.822 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -33.038 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: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -318.751474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.751474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.779427 (E_RNA) where: Base-Base interactions energy: -209.702 where: short stacking energy: -107.215 Base-Backbone interact. energy: -0.102 local terms energy: -108.975467 where: bonds (distance) C4'-P energy: -12.149 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -28.178 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: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -271.671949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.671949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.073124 (E_RNA) where: Base-Base interactions energy: -164.292 where: short stacking energy: -93.429 Base-Backbone interact. energy: -0.155 local terms energy: -107.626781 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -22.506 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -294.107320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.107320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.192701 (E_RNA) where: Base-Base interactions energy: -196.741 where: short stacking energy: -108.673 Base-Backbone interact. energy: -0.095 local terms energy: -97.357008 where: bonds (distance) C4'-P energy: -10.692 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -27.774 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: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -223.908026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.908026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.092807 (E_RNA) where: Base-Base interactions energy: -133.666 where: short stacking energy: -64.148 Base-Backbone interact. energy: -0.197 local terms energy: -90.230434 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -10.748 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -456.309565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.309565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.309565 (E_RNA) where: Base-Base interactions energy: -320.435 where: short stacking energy: -145.988 Base-Backbone interact. energy: 0.171 local terms energy: -136.045345 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: 0.000 (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: 425 Temperature: 0.950000 Total energy: -440.742123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.742123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.806670 (E_RNA) where: Base-Base interactions energy: -306.608 where: short stacking energy: -139.916 Base-Backbone interact. energy: -0.436 local terms energy: -133.762683 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -40.893 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: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -448.144063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.144063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.358728 (E_RNA) where: Base-Base interactions energy: -311.061 where: short stacking energy: -127.626 Base-Backbone interact. energy: -0.605 local terms energy: -136.692447 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -423.045193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.045193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.110472 (E_RNA) where: Base-Base interactions energy: -285.074 where: short stacking energy: -131.431 Base-Backbone interact. energy: -0.590 local terms energy: -137.446519 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -412.112289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.112289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.145943 (E_RNA) where: Base-Base interactions energy: -278.783 where: short stacking energy: -137.915 Base-Backbone interact. energy: -0.627 local terms energy: -132.736211 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -37.230 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: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -391.390878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.390878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.518282 (E_RNA) where: Base-Base interactions energy: -268.824 where: short stacking energy: -118.904 Base-Backbone interact. energy: -0.094 local terms energy: -122.599993 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -29.913 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: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -326.123206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.123206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.123206 (E_RNA) where: Base-Base interactions energy: -198.768 where: short stacking energy: -99.037 Base-Backbone interact. energy: -0.305 local terms energy: -127.049853 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -25.949 Dist. restrs. and SS energy: 0.000 (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: 425 Temperature: 1.250000 Total energy: -321.704460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.704460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.750127 (E_RNA) where: Base-Base interactions energy: -215.569 where: short stacking energy: -90.849 Base-Backbone interact. energy: -0.651 local terms energy: -105.530454 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -7.040 tors. eta vs tors. theta energy: -20.805 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -248.471726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.471726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.471726 (E_RNA) where: Base-Base interactions energy: -152.142 where: short stacking energy: -72.767 Base-Backbone interact. energy: -0.642 local terms energy: -95.687230 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -12.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -243.662291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.662291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.999607 (E_RNA) where: Base-Base interactions energy: -160.750 where: short stacking energy: -75.876 Base-Backbone interact. energy: 0.168 local terms energy: -83.417263 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -10.671 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -469.582601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.582601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.582601 (E_RNA) where: Base-Base interactions energy: -326.446 where: short stacking energy: -147.658 Base-Backbone interact. energy: -0.266 local terms energy: -142.870031 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 0.000 (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: 426 Temperature: 0.950000 Total energy: -455.127345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.127345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.167667 (E_RNA) where: Base-Base interactions energy: -307.998 where: short stacking energy: -141.824 Base-Backbone interact. energy: -0.002 local terms energy: -147.167686 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -43.979 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: 426 Temperature: 1.000000 Total energy: -445.422951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.422951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.812863 (E_RNA) where: Base-Base interactions energy: -309.286 where: short stacking energy: -135.131 Base-Backbone interact. energy: -1.432 local terms energy: -135.094362 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -409.816575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.816575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.933991 (E_RNA) where: Base-Base interactions energy: -285.193 where: short stacking energy: -118.113 Base-Backbone interact. energy: 1.113 local terms energy: -125.854734 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -29.901 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: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -390.914071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.914071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.921572 (E_RNA) where: Base-Base interactions energy: -263.343 where: short stacking energy: -115.224 Base-Backbone interact. energy: -0.727 local terms energy: -126.851331 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -29.187 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: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -391.201234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.201234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.207595 (E_RNA) where: Base-Base interactions energy: -276.253 where: short stacking energy: -118.285 Base-Backbone interact. energy: -1.288 local terms energy: -113.666504 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -29.279 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: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -332.434696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.434696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.508226 (E_RNA) where: Base-Base interactions energy: -230.311 where: short stacking energy: -107.805 Base-Backbone interact. energy: -0.368 local terms energy: -101.828835 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -21.190 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -341.445992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.445992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.605361 (E_RNA) where: Base-Base interactions energy: -228.271 where: short stacking energy: -107.932 Base-Backbone interact. energy: -0.297 local terms energy: -113.036546 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -28.133 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: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -258.670977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.670977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.704041 (E_RNA) where: Base-Base interactions energy: -156.480 where: short stacking energy: -85.941 Base-Backbone interact. energy: -0.074 local terms energy: -102.150321 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -18.494 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: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -251.241326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.241326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.281862 (E_RNA) where: Base-Base interactions energy: -158.344 where: short stacking energy: -80.182 Base-Backbone interact. energy: -0.828 local terms energy: -92.109919 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -13.762 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -450.978569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.978569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.053064 (E_RNA) where: Base-Base interactions energy: -304.584 where: short stacking energy: -134.918 Base-Backbone interact. energy: -0.191 local terms energy: -146.278628 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -40.488 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: 427 Temperature: 0.950000 Total energy: -448.172896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.172896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.172896 (E_RNA) where: Base-Base interactions energy: -308.764 where: short stacking energy: -143.134 Base-Backbone interact. energy: -0.578 local terms energy: -138.830965 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -42.655 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: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -440.374310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.374310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.969738 (E_RNA) where: Base-Base interactions energy: -305.477 where: short stacking energy: -127.347 Base-Backbone interact. energy: -0.149 local terms energy: -135.343975 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -41.355 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -416.113274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.113274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.318034 (E_RNA) where: Base-Base interactions energy: -286.234 where: short stacking energy: -134.186 Base-Backbone interact. energy: 0.141 local terms energy: -130.225392 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -405.330603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.330603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.554199 (E_RNA) where: Base-Base interactions energy: -274.757 where: short stacking energy: -121.231 Base-Backbone interact. energy: -0.594 local terms energy: -130.203334 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -34.649 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: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -410.084861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.084861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.122884 (E_RNA) where: Base-Base interactions energy: -280.988 where: short stacking energy: -115.805 Base-Backbone interact. energy: -0.280 local terms energy: -128.855358 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -35.680 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: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -311.949952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.949952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.972347 (E_RNA) where: Base-Base interactions energy: -212.756 where: short stacking energy: -100.884 Base-Backbone interact. energy: -0.380 local terms energy: -98.835972 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -21.317 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: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -306.020308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.020308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.114331 (E_RNA) where: Base-Base interactions energy: -200.358 where: short stacking energy: -92.727 Base-Backbone interact. energy: -0.876 local terms energy: -104.880540 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -17.920 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: 427 Temperature: 1.300000 Total energy: -238.440186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.440186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.507349 (E_RNA) where: Base-Base interactions energy: -145.285 where: short stacking energy: -76.626 Base-Backbone interact. energy: 2.570 local terms energy: -95.792048 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -15.528 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: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -243.750371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.750371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.867001 (E_RNA) where: Base-Base interactions energy: -161.404 where: short stacking energy: -74.990 Base-Backbone interact. energy: -0.783 local terms energy: -81.680053 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -13.222 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -9.860 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: 428 Temperature: 0.900000 Total energy: -454.384802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.384802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.457891 (E_RNA) where: Base-Base interactions energy: -301.442 where: short stacking energy: -139.531 Base-Backbone interact. energy: -0.672 local terms energy: -152.344231 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -41.900 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: 428 Temperature: 0.950000 Total energy: -445.877045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.877045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.877045 (E_RNA) where: Base-Base interactions energy: -310.082 where: short stacking energy: -135.841 Base-Backbone interact. energy: -0.565 local terms energy: -135.230127 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 0.000 (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: 428 Temperature: 1.000000 Total energy: -446.875406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.875406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.932287 (E_RNA) where: Base-Base interactions energy: -301.377 where: short stacking energy: -133.674 Base-Backbone interact. energy: 0.177 local terms energy: -145.731766 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -38.145 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: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -418.440778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.440778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.645130 (E_RNA) where: Base-Base interactions energy: -268.789 where: short stacking energy: -126.306 Base-Backbone interact. energy: -0.030 local terms energy: -149.825656 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -42.651 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: 428 Temperature: 1.100000 Total energy: -404.384863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.384863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.429530 (E_RNA) where: Base-Base interactions energy: -275.092 where: short stacking energy: -116.942 Base-Backbone interact. energy: -0.123 local terms energy: -129.214228 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -33.132 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: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -411.741343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.741343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.741343 (E_RNA) where: Base-Base interactions energy: -282.711 where: short stacking energy: -123.637 Base-Backbone interact. energy: -0.149 local terms energy: -128.881462 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -318.709824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.709824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.782939 (E_RNA) where: Base-Base interactions energy: -213.018 where: short stacking energy: -93.864 Base-Backbone interact. energy: 1.648 local terms energy: -107.413283 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -24.584 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: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -257.865163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.865163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.917790 (E_RNA) where: Base-Base interactions energy: -185.061 where: short stacking energy: -82.627 Base-Backbone interact. energy: -0.348 local terms energy: -72.508542 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -1.455 tors. eta vs tors. theta energy: -9.378 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: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -251.464015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.464015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.487359 (E_RNA) where: Base-Base interactions energy: -143.388 where: short stacking energy: -78.157 Base-Backbone interact. energy: 2.211 local terms energy: -110.310121 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -19.275 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: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -256.526289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.526289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.568542 (E_RNA) where: Base-Base interactions energy: -155.289 where: short stacking energy: -65.732 Base-Backbone interact. energy: -0.375 local terms energy: -100.905036 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -14.976 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: 429 Temperature: 0.900000 Total energy: -464.003404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.003404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.026575 (E_RNA) where: Base-Base interactions energy: -310.940 where: short stacking energy: -136.222 Base-Backbone interact. energy: -0.074 local terms energy: -153.012460 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -459.592906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.592906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.999116 (E_RNA) where: Base-Base interactions energy: -312.910 where: short stacking energy: -135.389 Base-Backbone interact. energy: 0.988 local terms energy: -148.077401 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -453.466522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.466522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.515477 (E_RNA) where: Base-Base interactions energy: -309.307 where: short stacking energy: -142.751 Base-Backbone interact. energy: -0.307 local terms energy: -143.901611 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -41.028 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: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -426.607235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.607235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.683464 (E_RNA) where: Base-Base interactions energy: -285.751 where: short stacking energy: -131.405 Base-Backbone interact. energy: -0.442 local terms energy: -140.490877 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -34.520 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: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -376.466101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.466101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.537329 (E_RNA) where: Base-Base interactions energy: -253.869 where: short stacking energy: -119.050 Base-Backbone interact. energy: -0.004 local terms energy: -122.664594 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -33.514 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: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -417.265000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.265000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.640063 (E_RNA) where: Base-Base interactions energy: -282.684 where: short stacking energy: -121.984 Base-Backbone interact. energy: -0.260 local terms energy: -134.696135 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -301.622133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.622133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.844957 (E_RNA) where: Base-Base interactions energy: -205.355 where: short stacking energy: -95.172 Base-Backbone interact. energy: -0.090 local terms energy: -96.400438 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -17.728 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: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -274.225233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.225233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.355770 (E_RNA) where: Base-Base interactions energy: -169.602 where: short stacking energy: -89.575 Base-Backbone interact. energy: 0.591 local terms energy: -105.344073 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -20.013 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: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -265.280261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.280261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.645492 (E_RNA) where: Base-Base interactions energy: -163.064 where: short stacking energy: -82.370 Base-Backbone interact. energy: 0.512 local terms energy: -103.093305 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -18.896 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: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -240.440375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.440375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.475757 (E_RNA) where: Base-Base interactions energy: -140.794 where: short stacking energy: -72.048 Base-Backbone interact. energy: -0.353 local terms energy: -99.329488 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: -12.888 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: 430 Temperature: 0.900000 Total energy: -448.901743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.901743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.935367 (E_RNA) where: Base-Base interactions energy: -311.388 where: short stacking energy: -130.345 Base-Backbone interact. energy: -1.145 local terms energy: -136.402659 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -34.302 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -445.414296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.414296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.672332 (E_RNA) where: Base-Base interactions energy: -307.787 where: short stacking energy: -125.189 Base-Backbone interact. energy: -0.094 local terms energy: -137.791746 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -37.748 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: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -447.895661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.895661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.282204 (E_RNA) where: Base-Base interactions energy: -318.250 where: short stacking energy: -133.022 Base-Backbone interact. energy: -0.214 local terms energy: -131.818265 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -41.226 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -449.233336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.233336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.233336 (E_RNA) where: Base-Base interactions energy: -310.344 where: short stacking energy: -141.291 Base-Backbone interact. energy: -0.159 local terms energy: -138.730130 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 0.000 (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: 430 Temperature: 1.100000 Total energy: -405.927467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.927467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.927467 (E_RNA) where: Base-Base interactions energy: -282.583 where: short stacking energy: -126.834 Base-Backbone interact. energy: -0.011 local terms energy: -123.333222 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 0.000 (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: 430 Temperature: 1.150000 Total energy: -394.055438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.055438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.183470 (E_RNA) where: Base-Base interactions energy: -260.369 where: short stacking energy: -132.393 Base-Backbone interact. energy: -0.114 local terms energy: -133.699975 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -39.535 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: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -309.572517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.572517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.572517 (E_RNA) where: Base-Base interactions energy: -195.762 where: short stacking energy: -97.039 Base-Backbone interact. energy: 2.009 local terms energy: -115.820060 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -25.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -269.855981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.855981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.912410 (E_RNA) where: Base-Base interactions energy: -172.217 where: short stacking energy: -84.736 Base-Backbone interact. energy: -0.938 local terms energy: -96.757170 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -14.146 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -298.272018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.272018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.500870 (E_RNA) where: Base-Base interactions energy: -193.055 where: short stacking energy: -80.864 Base-Backbone interact. energy: 2.630 local terms energy: -108.076660 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -17.130 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: 430 Temperature: 1.350000 Total energy: -250.742554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.742554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.750989 (E_RNA) where: Base-Base interactions energy: -152.452 where: short stacking energy: -74.664 Base-Backbone interact. energy: -0.510 local terms energy: -97.788359 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -16.738 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -464.138638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.138638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.212213 (E_RNA) where: Base-Base interactions energy: -316.001 where: short stacking energy: -143.427 Base-Backbone interact. energy: -0.014 local terms energy: -148.196842 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -37.820 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: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -448.203763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.203763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.702331 (E_RNA) where: Base-Base interactions energy: -304.557 where: short stacking energy: -137.957 Base-Backbone interact. energy: -0.640 local terms energy: -144.505952 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -42.636 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -437.581527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.581527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.080774 (E_RNA) where: Base-Base interactions energy: -303.673 where: short stacking energy: -130.804 Base-Backbone interact. energy: 1.185 local terms energy: -135.592861 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -38.270 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: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -439.753578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.753578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.768768 (E_RNA) where: Base-Base interactions energy: -299.869 where: short stacking energy: -143.977 Base-Backbone interact. energy: -0.065 local terms energy: -139.834939 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -37.279 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: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -403.412943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.412943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.598763 (E_RNA) where: Base-Base interactions energy: -271.714 where: short stacking energy: -125.541 Base-Backbone interact. energy: 0.321 local terms energy: -132.205274 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -32.459 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -405.073909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.073909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.356582 (E_RNA) where: Base-Base interactions energy: -277.551 where: short stacking energy: -122.935 Base-Backbone interact. energy: -0.342 local terms energy: -127.463430 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -33.028 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: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -318.519434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.519434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.528109 (E_RNA) where: Base-Base interactions energy: -192.613 where: short stacking energy: -89.779 Base-Backbone interact. energy: -0.660 local terms energy: -125.254820 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -21.995 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -258.613648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.613648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.641228 (E_RNA) where: Base-Base interactions energy: -164.803 where: short stacking energy: -82.236 Base-Backbone interact. energy: -0.811 local terms energy: -93.026670 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -11.096 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: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -265.670957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.670957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.019206 (E_RNA) where: Base-Base interactions energy: -160.278 where: short stacking energy: -93.498 Base-Backbone interact. energy: -0.268 local terms energy: -105.473113 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -20.948 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -244.456024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.456024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.186128 (E_RNA) where: Base-Base interactions energy: -141.854 where: short stacking energy: -72.525 Base-Backbone interact. energy: -0.435 local terms energy: -102.896750 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -12.753 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: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -448.715131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.715131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.751736 (E_RNA) where: Base-Base interactions energy: -305.857 where: short stacking energy: -134.680 Base-Backbone interact. energy: -0.007 local terms energy: -142.887162 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -43.940 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -453.290261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.290261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.464323 (E_RNA) where: Base-Base interactions energy: -312.995 where: short stacking energy: -145.203 Base-Backbone interact. energy: -0.255 local terms energy: -140.214295 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -41.564 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: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -450.958237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.958237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.958237 (E_RNA) where: Base-Base interactions energy: -308.089 where: short stacking energy: -143.702 Base-Backbone interact. energy: 0.433 local terms energy: -143.302094 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -44.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -430.736044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.736044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.205775 (E_RNA) where: Base-Base interactions energy: -299.681 where: short stacking energy: -116.928 Base-Backbone interact. energy: -0.217 local terms energy: -131.308135 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -402.837769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.837769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.036896 (E_RNA) where: Base-Base interactions energy: -268.805 where: short stacking energy: -115.207 Base-Backbone interact. energy: -0.659 local terms energy: -133.573319 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -33.595 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -405.912649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.912649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.926226 (E_RNA) where: Base-Base interactions energy: -273.584 where: short stacking energy: -130.777 Base-Backbone interact. energy: -0.036 local terms energy: -132.306467 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -38.769 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: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -323.671773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.671773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.717351 (E_RNA) where: Base-Base interactions energy: -207.833 where: short stacking energy: -109.762 Base-Backbone interact. energy: -0.180 local terms energy: -115.704157 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -23.493 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -265.324848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.324848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.324848 (E_RNA) where: Base-Base interactions energy: -160.137 where: short stacking energy: -83.529 Base-Backbone interact. energy: -0.292 local terms energy: -104.895215 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -13.392 Dist. restrs. and SS energy: 0.000 (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: 432 Temperature: 1.300000 Total energy: -257.407583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.407583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.484850 (E_RNA) where: Base-Base interactions energy: -154.693 where: short stacking energy: -87.743 Base-Backbone interact. energy: 1.586 local terms energy: -104.378166 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -23.747 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: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -267.199413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.199413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.199413 (E_RNA) where: Base-Base interactions energy: -172.987 where: short stacking energy: -75.518 Base-Backbone interact. energy: 1.386 local terms energy: -95.598614 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -14.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -458.987048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.987048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.133387 (E_RNA) where: Base-Base interactions energy: -307.242 where: short stacking energy: -138.444 Base-Backbone interact. energy: -0.861 local terms energy: -151.030145 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -453.853711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.853711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.247984 (E_RNA) where: Base-Base interactions energy: -308.095 where: short stacking energy: -145.503 Base-Backbone interact. energy: -0.597 local terms energy: -147.556632 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -447.722445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.722445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.735125 (E_RNA) where: Base-Base interactions energy: -297.778 where: short stacking energy: -129.523 Base-Backbone interact. energy: 0.179 local terms energy: -150.135738 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -449.607155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.607155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.678842 (E_RNA) where: Base-Base interactions energy: -301.066 where: short stacking energy: -132.956 Base-Backbone interact. energy: -0.568 local terms energy: -148.044349 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -41.879 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: 433 Temperature: 1.100000 Total energy: -423.537790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.537790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.749404 (E_RNA) where: Base-Base interactions energy: -286.542 where: short stacking energy: -122.547 Base-Backbone interact. energy: 0.507 local terms energy: -137.714518 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -40.123 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -339.921528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.921528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.035245 (E_RNA) where: Base-Base interactions energy: -212.320 where: short stacking energy: -100.131 Base-Backbone interact. energy: -0.801 local terms energy: -126.913595 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -26.868 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -373.151188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.151188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.263220 (E_RNA) where: Base-Base interactions energy: -246.472 where: short stacking energy: -120.837 Base-Backbone interact. energy: -0.294 local terms energy: -126.497475 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -30.768 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: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -263.701690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.701690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.724891 (E_RNA) where: Base-Base interactions energy: -167.993 where: short stacking energy: -81.387 Base-Backbone interact. energy: 3.786 local terms energy: -99.517172 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -15.131 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: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -257.363413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.363413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.557099 (E_RNA) where: Base-Base interactions energy: -152.408 where: short stacking energy: -87.157 Base-Backbone interact. energy: -0.409 local terms energy: -104.740887 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -19.847 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -234.759054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.759054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.824322 (E_RNA) where: Base-Base interactions energy: -134.094 where: short stacking energy: -66.148 Base-Backbone interact. energy: -1.301 local terms energy: -99.429675 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -18.992 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: 434 Temperature: 0.900000 Total energy: -459.763116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.763116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.814635 (E_RNA) where: Base-Base interactions energy: -317.566 where: short stacking energy: -147.085 Base-Backbone interact. energy: -0.021 local terms energy: -142.227600 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -41.592 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -465.214617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.214617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.041142 (E_RNA) where: Base-Base interactions energy: -316.802 where: short stacking energy: -140.351 Base-Backbone interact. energy: -0.004 local terms energy: -150.234796 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -40.984 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -457.599569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.599569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.728008 (E_RNA) where: Base-Base interactions energy: -318.554 where: short stacking energy: -144.194 Base-Backbone interact. energy: -1.458 local terms energy: -137.716146 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -432.864634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.864634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.896481 (E_RNA) where: Base-Base interactions energy: -299.231 where: short stacking energy: -128.308 Base-Backbone interact. energy: -0.475 local terms energy: -133.190671 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -42.344 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: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -409.818421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.818421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.841134 (E_RNA) where: Base-Base interactions energy: -271.485 where: short stacking energy: -125.748 Base-Backbone interact. energy: -0.556 local terms energy: -137.800219 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -35.889 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: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -339.496757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.496757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.594376 (E_RNA) where: Base-Base interactions energy: -214.813 where: short stacking energy: -103.983 Base-Backbone interact. energy: 0.849 local terms energy: -125.629615 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -22.210 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: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -366.499561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.499561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.610158 (E_RNA) where: Base-Base interactions energy: -249.386 where: short stacking energy: -102.922 Base-Backbone interact. energy: -0.381 local terms energy: -116.842945 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -26.516 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: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -257.700166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.700166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.713103 (E_RNA) where: Base-Base interactions energy: -159.640 where: short stacking energy: -77.275 Base-Backbone interact. energy: -1.806 local terms energy: -96.267598 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -22.011 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: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -267.844762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.844762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.865510 (E_RNA) where: Base-Base interactions energy: -168.589 where: short stacking energy: -80.938 Base-Backbone interact. energy: -0.152 local terms energy: -99.125276 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -19.137 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -235.381657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.381657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.657344 (E_RNA) where: Base-Base interactions energy: -144.273 where: short stacking energy: -79.379 Base-Backbone interact. energy: 0.326 local terms energy: -91.710055 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -15.239 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -445.821023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.821023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.826587 (E_RNA) where: Base-Base interactions energy: -302.453 where: short stacking energy: -135.611 Base-Backbone interact. energy: 0.029 local terms energy: -143.402585 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -37.482 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: 435 Temperature: 0.950000 Total energy: -456.750039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.750039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.322682 (E_RNA) where: Base-Base interactions energy: -310.525 where: short stacking energy: -145.744 Base-Backbone interact. energy: -1.549 local terms energy: -147.248592 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -43.173 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -456.988932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.988932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.999051 (E_RNA) where: Base-Base interactions energy: -313.355 where: short stacking energy: -141.474 Base-Backbone interact. energy: -0.102 local terms energy: -143.541681 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -423.145795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.145795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.145795 (E_RNA) where: Base-Base interactions energy: -286.481 where: short stacking energy: -136.326 Base-Backbone interact. energy: 1.243 local terms energy: -137.907761 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -435.284634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.284634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.400071 (E_RNA) where: Base-Base interactions energy: -299.518 where: short stacking energy: -142.538 Base-Backbone interact. energy: -0.039 local terms energy: -135.843378 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -360.957579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.957579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.108142 (E_RNA) where: Base-Base interactions energy: -250.888 where: short stacking energy: -119.530 Base-Backbone interact. energy: -0.141 local terms energy: -110.078875 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: -28.178 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -331.826055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.826055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.878365 (E_RNA) where: Base-Base interactions energy: -224.432 where: short stacking energy: -106.802 Base-Backbone interact. energy: -0.649 local terms energy: -106.797744 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -21.592 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: 435 Temperature: 1.250000 Total energy: -275.935026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.935026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.048481 (E_RNA) where: Base-Base interactions energy: -167.134 where: short stacking energy: -82.129 Base-Backbone interact. energy: -0.243 local terms energy: -108.671111 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -14.657 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -247.369792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.369792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.488918 (E_RNA) where: Base-Base interactions energy: -158.378 where: short stacking energy: -71.239 Base-Backbone interact. energy: 0.205 local terms energy: -89.316778 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -13.775 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: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -235.892484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.892484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.106615 (E_RNA) where: Base-Base interactions energy: -159.981 where: short stacking energy: -82.294 Base-Backbone interact. energy: -0.067 local terms energy: -76.058414 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -5.698 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: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -460.898363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.898363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.913789 (E_RNA) where: Base-Base interactions energy: -316.109 where: short stacking energy: -141.906 Base-Backbone interact. energy: -0.754 local terms energy: -146.050221 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -42.461 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -432.950319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.950319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.950319 (E_RNA) where: Base-Base interactions energy: -293.729 where: short stacking energy: -136.298 Base-Backbone interact. energy: -0.357 local terms energy: -138.863800 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -36.238 Dist. restrs. and SS energy: 0.000 (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: 436 Temperature: 1.000000 Total energy: -445.603109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.603109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.955829 (E_RNA) where: Base-Base interactions energy: -301.046 where: short stacking energy: -136.479 Base-Backbone interact. energy: -0.611 local terms energy: -144.298660 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -42.105 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -436.122830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.122830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.201243 (E_RNA) where: Base-Base interactions energy: -297.259 where: short stacking energy: -138.478 Base-Backbone interact. energy: -0.494 local terms energy: -138.448083 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -43.621 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -412.906716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.906716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.055229 (E_RNA) where: Base-Base interactions energy: -287.214 where: short stacking energy: -124.802 Base-Backbone interact. energy: -0.760 local terms energy: -125.081134 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -32.858 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: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -350.217035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.217035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.250731 (E_RNA) where: Base-Base interactions energy: -222.322 where: short stacking energy: -111.405 Base-Backbone interact. energy: -0.103 local terms energy: -127.825711 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -32.014 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -291.650523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.650523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.829151 (E_RNA) where: Base-Base interactions energy: -183.916 where: short stacking energy: -89.932 Base-Backbone interact. energy: 3.423 local terms energy: -111.335872 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -23.347 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -246.121990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.121990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.466234 (E_RNA) where: Base-Base interactions energy: -147.802 where: short stacking energy: -67.931 Base-Backbone interact. energy: -0.123 local terms energy: -98.540838 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -11.260 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: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -257.965420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.965420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.985027 (E_RNA) where: Base-Base interactions energy: -168.874 where: short stacking energy: -70.772 Base-Backbone interact. energy: -0.459 local terms energy: -88.652005 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -12.603 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: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -239.654859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.654859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.654859 (E_RNA) where: Base-Base interactions energy: -139.576 where: short stacking energy: -61.776 Base-Backbone interact. energy: -0.991 local terms energy: -99.088272 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -8.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -458.995024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.995024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.305578 (E_RNA) where: Base-Base interactions energy: -306.294 where: short stacking energy: -135.081 Base-Backbone interact. energy: -0.029 local terms energy: -152.982362 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -448.763504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.763504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.950036 (E_RNA) where: Base-Base interactions energy: -309.285 where: short stacking energy: -147.253 Base-Backbone interact. energy: -0.052 local terms energy: -139.613248 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -42.738 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: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -436.555851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.555851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.637551 (E_RNA) where: Base-Base interactions energy: -298.692 where: short stacking energy: -126.848 Base-Backbone interact. energy: -0.111 local terms energy: -137.834914 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -37.488 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: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -428.851331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.851331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.020241 (E_RNA) where: Base-Base interactions energy: -293.338 where: short stacking energy: -119.878 Base-Backbone interact. energy: -0.008 local terms energy: -135.673949 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -39.933 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: 437 Temperature: 1.100000 Total energy: -411.465149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.465149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.465149 (E_RNA) where: Base-Base interactions energy: -273.525 where: short stacking energy: -118.646 Base-Backbone interact. energy: -0.014 local terms energy: -137.926917 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -355.459671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.459671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.459671 (E_RNA) where: Base-Base interactions energy: -244.632 where: short stacking energy: -112.536 Base-Backbone interact. energy: 2.352 local terms energy: -113.179267 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -23.099 Dist. restrs. and SS energy: 0.000 (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: 437 Temperature: 1.200000 Total energy: -295.242043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.242043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.351916 (E_RNA) where: Base-Base interactions energy: -184.417 where: short stacking energy: -93.023 Base-Backbone interact. energy: -0.507 local terms energy: -110.428246 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -27.908 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: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -263.505078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.505078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.556739 (E_RNA) where: Base-Base interactions energy: -170.157 where: short stacking energy: -75.763 Base-Backbone interact. energy: 1.778 local terms energy: -95.178682 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -17.554 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: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -262.199198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.199198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.456486 (E_RNA) where: Base-Base interactions energy: -159.732 where: short stacking energy: -87.440 Base-Backbone interact. energy: 0.411 local terms energy: -103.135607 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -19.948 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: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -231.447309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.447309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.556992 (E_RNA) where: Base-Base interactions energy: -130.598 where: short stacking energy: -69.256 Base-Backbone interact. energy: -0.215 local terms energy: -100.743753 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -16.622 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -467.667334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.667334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.985919 (E_RNA) where: Base-Base interactions energy: -315.648 where: short stacking energy: -142.402 Base-Backbone interact. energy: -0.005 local terms energy: -152.333182 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -451.738138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.738138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.761209 (E_RNA) where: Base-Base interactions energy: -312.408 where: short stacking energy: -136.430 Base-Backbone interact. energy: -0.453 local terms energy: -138.900334 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -452.605065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.605065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.820358 (E_RNA) where: Base-Base interactions energy: -302.638 where: short stacking energy: -126.114 Base-Backbone interact. energy: -0.018 local terms energy: -152.164366 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -430.695708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.695708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.750792 (E_RNA) where: Base-Base interactions energy: -301.638 where: short stacking energy: -124.735 Base-Backbone interact. energy: -0.334 local terms energy: -129.778543 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -423.212893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.212893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.285820 (E_RNA) where: Base-Base interactions energy: -289.386 where: short stacking energy: -139.140 Base-Backbone interact. energy: -0.165 local terms energy: -133.734784 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -41.386 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -339.049584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.049584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.270410 (E_RNA) where: Base-Base interactions energy: -224.596 where: short stacking energy: -112.585 Base-Backbone interact. energy: -0.293 local terms energy: -114.381643 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -37.778 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -266.573280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.573280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.573280 (E_RNA) where: Base-Base interactions energy: -163.693 where: short stacking energy: -85.557 Base-Backbone interact. energy: -0.114 local terms energy: -102.766725 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -18.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -339.897646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.897646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.038736 (E_RNA) where: Base-Base interactions energy: -216.089 where: short stacking energy: -117.651 Base-Backbone interact. energy: -0.173 local terms energy: -123.776333 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -29.346 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: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -257.189954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.189954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.198361 (E_RNA) where: Base-Base interactions energy: -157.481 where: short stacking energy: -63.097 Base-Backbone interact. energy: -1.236 local terms energy: -98.481727 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -14.184 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: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -238.521968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.521968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.620084 (E_RNA) where: Base-Base interactions energy: -145.975 where: short stacking energy: -81.285 Base-Backbone interact. energy: -0.097 local terms energy: -92.547385 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -12.975 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -466.062971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.062971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.545728 (E_RNA) where: Base-Base interactions energy: -318.608 where: short stacking energy: -138.499 Base-Backbone interact. energy: -0.318 local terms energy: -148.620452 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 1.483 (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: 439 Temperature: 0.950000 Total energy: -458.871250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.871250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.277225 (E_RNA) where: Base-Base interactions energy: -307.037 where: short stacking energy: -138.039 Base-Backbone interact. energy: -0.219 local terms energy: -153.021240 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -43.799 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -444.784161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.784161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.784161 (E_RNA) where: Base-Base interactions energy: -295.597 where: short stacking energy: -132.644 Base-Backbone interact. energy: -0.208 local terms energy: -148.979314 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -41.131 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: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -422.620684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.620684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.620684 (E_RNA) where: Base-Base interactions energy: -285.250 where: short stacking energy: -128.005 Base-Backbone interact. energy: -0.948 local terms energy: -136.421932 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 0.000 (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: 439 Temperature: 1.100000 Total energy: -413.868749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.868749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.637558 (E_RNA) where: Base-Base interactions energy: -280.599 where: short stacking energy: -114.380 Base-Backbone interact. energy: -0.299 local terms energy: -133.739926 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -279.508526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.508526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.546785 (E_RNA) where: Base-Base interactions energy: -172.964 where: short stacking energy: -97.388 Base-Backbone interact. energy: 0.646 local terms energy: -107.229110 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -18.223 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: 439 Temperature: 1.200000 Total energy: -344.597653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.597653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.723288 (E_RNA) where: Base-Base interactions energy: -235.466 where: short stacking energy: -112.258 Base-Backbone interact. energy: 0.863 local terms energy: -110.120461 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -26.186 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -315.289454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.289454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.399488 (E_RNA) where: Base-Base interactions energy: -204.790 where: short stacking energy: -106.998 Base-Backbone interact. energy: -0.402 local terms energy: -110.207968 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -25.619 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: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -255.806231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.806231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.822082 (E_RNA) where: Base-Base interactions energy: -158.763 where: short stacking energy: -87.676 Base-Backbone interact. energy: -0.425 local terms energy: -96.634158 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -19.425 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: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -220.728263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.728263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.174629 (E_RNA) where: Base-Base interactions energy: -136.096 where: short stacking energy: -70.603 Base-Backbone interact. energy: -0.474 local terms energy: -84.604296 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -6.427 tors. eta vs tors. theta energy: -13.729 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: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -466.390524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.390524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.063549 (E_RNA) where: Base-Base interactions energy: -323.262 where: short stacking energy: -141.898 Base-Backbone interact. energy: -0.469 local terms energy: -144.333449 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -450.701841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.701841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.757427 (E_RNA) where: Base-Base interactions energy: -312.737 where: short stacking energy: -141.082 Base-Backbone interact. energy: -0.018 local terms energy: -138.001827 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -41.655 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: 440 Temperature: 1.000000 Total energy: -441.274350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.274350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.393085 (E_RNA) where: Base-Base interactions energy: -305.619 where: short stacking energy: -134.334 Base-Backbone interact. energy: -0.013 local terms energy: -135.760895 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -415.243478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.243478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.272358 (E_RNA) where: Base-Base interactions energy: -289.030 where: short stacking energy: -121.436 Base-Backbone interact. energy: -0.176 local terms energy: -126.066092 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -35.921 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: 440 Temperature: 1.100000 Total energy: -409.782792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.782792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.000101 (E_RNA) where: Base-Base interactions energy: -283.766 where: short stacking energy: -127.013 Base-Backbone interact. energy: -0.020 local terms energy: -126.214217 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -38.011 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: 440 Temperature: 1.150000 Total energy: -287.008628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.008628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.108651 (E_RNA) where: Base-Base interactions energy: -183.465 where: short stacking energy: -93.625 Base-Backbone interact. energy: -0.502 local terms energy: -103.141499 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -25.927 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: 440 Temperature: 1.200000 Total energy: -375.358904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.358904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.465246 (E_RNA) where: Base-Base interactions energy: -253.818 where: short stacking energy: -119.219 Base-Backbone interact. energy: -0.598 local terms energy: -121.049712 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -35.048 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: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -290.000976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.000976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.057137 (E_RNA) where: Base-Base interactions energy: -185.757 where: short stacking energy: -89.595 Base-Backbone interact. energy: -0.027 local terms energy: -104.273694 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -20.564 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -306.314795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.314795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.392381 (E_RNA) where: Base-Base interactions energy: -201.964 where: short stacking energy: -109.886 Base-Backbone interact. energy: -0.172 local terms energy: -104.257120 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -27.645 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -244.629094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.629094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.905962 (E_RNA) where: Base-Base interactions energy: -146.552 where: short stacking energy: -68.098 Base-Backbone interact. energy: -0.874 local terms energy: -97.480257 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -9.181 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: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -471.643344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.643344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.760708 (E_RNA) where: Base-Base interactions energy: -321.894 where: short stacking energy: -146.708 Base-Backbone interact. energy: -0.002 local terms energy: -150.864803 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -43.660 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -448.136497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.136497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.012953 (E_RNA) where: Base-Base interactions energy: -298.957 where: short stacking energy: -127.922 Base-Backbone interact. energy: -0.100 local terms energy: -150.955595 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -43.189 Dist. restrs. and SS energy: 1.876 (S_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: 441 Temperature: 1.000000 Total energy: -437.495935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.495935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.495935 (E_RNA) where: Base-Base interactions energy: -305.605 where: short stacking energy: -139.268 Base-Backbone interact. energy: -0.100 local terms energy: -131.790953 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 0.000 (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: 441 Temperature: 1.050000 Total energy: -419.382953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.382953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.397401 (E_RNA) where: Base-Base interactions energy: -294.709 where: short stacking energy: -125.394 Base-Backbone interact. energy: -0.294 local terms energy: -124.393999 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -31.922 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: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -415.230039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.230039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.461433 (E_RNA) where: Base-Base interactions energy: -284.251 where: short stacking energy: -116.273 Base-Backbone interact. energy: -0.493 local terms energy: -130.717693 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -372.361770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.361770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.677067 (E_RNA) where: Base-Base interactions energy: -236.742 where: short stacking energy: -115.482 Base-Backbone interact. energy: 1.424 local terms energy: -137.358866 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -33.461 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -293.482879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.482879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.728195 (E_RNA) where: Base-Base interactions energy: -192.917 where: short stacking energy: -90.817 Base-Backbone interact. energy: -1.383 local terms energy: -99.428040 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -16.725 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: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -325.224552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.224552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.224552 (E_RNA) where: Base-Base interactions energy: -206.229 where: short stacking energy: -100.012 Base-Backbone interact. energy: -1.073 local terms energy: -117.922141 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -25.293 Dist. restrs. and SS energy: 0.000 (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: 441 Temperature: 1.300000 Total energy: -268.859967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.859967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.991566 (E_RNA) where: Base-Base interactions energy: -181.600 where: short stacking energy: -81.680 Base-Backbone interact. energy: -0.975 local terms energy: -86.417377 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -13.332 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -17.484 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -219.690640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.690640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.230449 (E_RNA) where: Base-Base interactions energy: -139.843 where: short stacking energy: -68.643 Base-Backbone interact. energy: -1.287 local terms energy: -79.100715 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -10.188 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -465.389440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.389440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.851520 (E_RNA) where: Base-Base interactions energy: -326.208 where: short stacking energy: -140.212 Base-Backbone interact. energy: -0.699 local terms energy: -138.944609 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -41.405 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -439.004057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.004057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.081311 (E_RNA) where: Base-Base interactions energy: -289.525 where: short stacking energy: -130.363 Base-Backbone interact. energy: -0.663 local terms energy: -148.893448 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -39.800 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: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -444.730044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.730044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.799961 (E_RNA) where: Base-Base interactions energy: -302.253 where: short stacking energy: -145.046 Base-Backbone interact. energy: -0.059 local terms energy: -142.488626 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -42.110 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: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -441.486385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.486385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.554164 (E_RNA) where: Base-Base interactions energy: -300.910 where: short stacking energy: -141.893 Base-Backbone interact. energy: -0.434 local terms energy: -140.209899 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -384.979257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.979257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.008981 (E_RNA) where: Base-Base interactions energy: -256.905 where: short stacking energy: -123.499 Base-Backbone interact. energy: -0.406 local terms energy: -127.698246 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -29.198 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: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -430.356171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.356171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.607513 (E_RNA) where: Base-Base interactions energy: -285.226 where: short stacking energy: -133.137 Base-Backbone interact. energy: 0.236 local terms energy: -145.617586 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -44.198 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: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -347.516711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.516711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.542768 (E_RNA) where: Base-Base interactions energy: -223.744 where: short stacking energy: -111.357 Base-Backbone interact. energy: 0.269 local terms energy: -124.068303 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -30.304 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: 442 Temperature: 1.250000 Total energy: -329.130180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.130180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.256513 (E_RNA) where: Base-Base interactions energy: -212.954 where: short stacking energy: -99.301 Base-Backbone interact. energy: -0.299 local terms energy: -116.003165 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -25.822 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: 442 Temperature: 1.300000 Total energy: -244.877557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.877557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.016712 (E_RNA) where: Base-Base interactions energy: -148.699 where: short stacking energy: -67.365 Base-Backbone interact. energy: 1.572 local terms energy: -97.889752 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -14.343 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: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -255.543653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.543653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.543653 (E_RNA) where: Base-Base interactions energy: -157.334 where: short stacking energy: -74.679 Base-Backbone interact. energy: -0.584 local terms energy: -97.625688 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -21.947 Dist. restrs. and SS energy: 0.000 (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: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -461.695681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.695681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.897163 (E_RNA) where: Base-Base interactions energy: -320.274 where: short stacking energy: -138.171 Base-Backbone interact. energy: -2.262 local terms energy: -141.360626 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -447.463301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.463301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.483772 (E_RNA) where: Base-Base interactions energy: -307.653 where: short stacking energy: -149.913 Base-Backbone interact. energy: -1.649 local terms energy: -138.181764 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -43.535 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: 443 Temperature: 1.000000 Total energy: -438.903121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.903121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.903121 (E_RNA) where: Base-Base interactions energy: -304.580 where: short stacking energy: -131.151 Base-Backbone interact. energy: -1.178 local terms energy: -133.145286 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -38.076 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: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -443.334197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.334197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.336653 (E_RNA) where: Base-Base interactions energy: -304.866 where: short stacking energy: -132.240 Base-Backbone interact. energy: -0.277 local terms energy: -138.193836 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -38.976 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: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -375.979520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.979520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.979520 (E_RNA) where: Base-Base interactions energy: -249.832 where: short stacking energy: -114.452 Base-Backbone interact. energy: -0.295 local terms energy: -125.852896 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -29.626 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: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -410.302864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.302864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.302864 (E_RNA) where: Base-Base interactions energy: -273.535 where: short stacking energy: -116.266 Base-Backbone interact. energy: -0.477 local terms energy: -136.291136 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -353.394644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.394644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.628446 (E_RNA) where: Base-Base interactions energy: -232.252 where: short stacking energy: -120.768 Base-Backbone interact. energy: -0.110 local terms energy: -121.266961 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -34.121 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -291.115375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.115375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.193651 (E_RNA) where: Base-Base interactions energy: -189.658 where: short stacking energy: -91.391 Base-Backbone interact. energy: -0.476 local terms energy: -101.058879 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -16.900 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: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -249.901108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.901108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.182204 (E_RNA) where: Base-Base interactions energy: -164.068 where: short stacking energy: -68.561 Base-Backbone interact. energy: 0.067 local terms energy: -86.181337 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -7.160 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: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -257.576813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.576813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.593836 (E_RNA) where: Base-Base interactions energy: -149.278 where: short stacking energy: -64.572 Base-Backbone interact. energy: -0.275 local terms energy: -108.040138 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -10.339 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: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -452.014449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.014449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.244789 (E_RNA) where: Base-Base interactions energy: -313.136 where: short stacking energy: -148.752 Base-Backbone interact. energy: -0.003 local terms energy: -139.106041 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -38.262 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: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -459.479811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.479811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.117471 (E_RNA) where: Base-Base interactions energy: -318.966 where: short stacking energy: -138.338 Base-Backbone interact. energy: -0.679 local terms energy: -141.473003 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -430.612591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.612591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.762328 (E_RNA) where: Base-Base interactions energy: -294.512 where: short stacking energy: -119.318 Base-Backbone interact. energy: -0.239 local terms energy: -136.010825 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -433.540632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.540632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.667836 (E_RNA) where: Base-Base interactions energy: -293.354 where: short stacking energy: -140.168 Base-Backbone interact. energy: -0.133 local terms energy: -140.181462 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -40.327 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: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -416.833422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.833422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.904542 (E_RNA) where: Base-Base interactions energy: -286.100 where: short stacking energy: -139.342 Base-Backbone interact. energy: -0.003 local terms energy: -130.801030 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -44.098 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: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -349.181338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.181338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.257272 (E_RNA) where: Base-Base interactions energy: -234.906 where: short stacking energy: -114.833 Base-Backbone interact. energy: -0.108 local terms energy: -114.243702 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -23.937 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -357.854411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.854411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.938185 (E_RNA) where: Base-Base interactions energy: -242.855 where: short stacking energy: -119.058 Base-Backbone interact. energy: -0.149 local terms energy: -114.933392 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -29.116 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -283.742176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.742176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.775987 (E_RNA) where: Base-Base interactions energy: -173.699 where: short stacking energy: -80.670 Base-Backbone interact. energy: -0.785 local terms energy: -109.291437 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -20.038 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: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -234.450375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.450375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.831473 (E_RNA) where: Base-Base interactions energy: -132.919 where: short stacking energy: -62.646 Base-Backbone interact. energy: -1.355 local terms energy: -100.557245 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -10.772 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -228.119186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.119186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.163310 (E_RNA) where: Base-Base interactions energy: -145.322 where: short stacking energy: -66.861 Base-Backbone interact. energy: -0.357 local terms energy: -84.484604 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -7.412 Dist. restrs. and SS energy: 2.044 (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: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -449.939240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.939240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.065235 (E_RNA) where: Base-Base interactions energy: -302.378 where: short stacking energy: -137.624 Base-Backbone interact. energy: -0.485 local terms energy: -147.202589 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -39.851 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: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -428.708928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.708928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.722404 (E_RNA) where: Base-Base interactions energy: -289.807 where: short stacking energy: -131.325 Base-Backbone interact. energy: -0.262 local terms energy: -138.653808 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -35.272 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: 445 Temperature: 1.000000 Total energy: -449.400680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.400680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.654366 (E_RNA) where: Base-Base interactions energy: -301.967 where: short stacking energy: -147.322 Base-Backbone interact. energy: -1.037 local terms energy: -146.649794 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -38.817 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: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -419.237548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.237548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.288736 (E_RNA) where: Base-Base interactions energy: -293.331 where: short stacking energy: -127.974 Base-Backbone interact. energy: -0.031 local terms energy: -125.927343 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -39.523 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -416.820731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.820731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.212866 (E_RNA) where: Base-Base interactions energy: -283.570 where: short stacking energy: -138.794 Base-Backbone interact. energy: -0.634 local terms energy: -133.009469 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -360.806526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.806526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.887940 (E_RNA) where: Base-Base interactions energy: -238.893 where: short stacking energy: -119.600 Base-Backbone interact. energy: -0.044 local terms energy: -121.950247 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -32.460 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: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -324.288686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.288686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.322277 (E_RNA) where: Base-Base interactions energy: -213.644 where: short stacking energy: -103.595 Base-Backbone interact. energy: -0.322 local terms energy: -110.356459 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -26.315 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: 445 Temperature: 1.250000 Total energy: -296.515745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.515745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.934371 (E_RNA) where: Base-Base interactions energy: -193.079 where: short stacking energy: -86.844 Base-Backbone interact. energy: -1.199 local terms energy: -102.656544 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -19.056 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -263.137873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.137873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.171371 (E_RNA) where: Base-Base interactions energy: -164.197 where: short stacking energy: -93.698 Base-Backbone interact. energy: -0.096 local terms energy: -98.878338 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -6.978 tors. eta vs tors. theta energy: -19.035 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: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -246.471366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.471366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.756060 (E_RNA) where: Base-Base interactions energy: -140.444 where: short stacking energy: -78.582 Base-Backbone interact. energy: -0.436 local terms energy: -105.876572 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -9.777 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -457.227533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.227533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.253307 (E_RNA) where: Base-Base interactions energy: -312.041 where: short stacking energy: -141.941 Base-Backbone interact. energy: -0.167 local terms energy: -145.044957 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -443.155615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.155615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.184799 (E_RNA) where: Base-Base interactions energy: -298.066 where: short stacking energy: -140.046 Base-Backbone interact. energy: -0.220 local terms energy: -144.898830 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -439.798434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.798434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.994071 (E_RNA) where: Base-Base interactions energy: -304.033 where: short stacking energy: -135.693 Base-Backbone interact. energy: -0.830 local terms energy: -135.131441 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -33.719 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: 446 Temperature: 1.050000 Total energy: -423.177847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.177847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.177847 (E_RNA) where: Base-Base interactions energy: -279.469 where: short stacking energy: -126.233 Base-Backbone interact. energy: -0.643 local terms energy: -143.065161 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -41.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -419.582674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.582674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.697343 (E_RNA) where: Base-Base interactions energy: -280.140 where: short stacking energy: -140.869 Base-Backbone interact. energy: -0.079 local terms energy: -139.478279 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -40.666 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: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -327.351764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.351764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.403419 (E_RNA) where: Base-Base interactions energy: -218.004 where: short stacking energy: -107.491 Base-Backbone interact. energy: -0.793 local terms energy: -108.606345 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -23.414 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: 446 Temperature: 1.200000 Total energy: -361.679329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.679329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.730625 (E_RNA) where: Base-Base interactions energy: -240.635 where: short stacking energy: -109.348 Base-Backbone interact. energy: -0.216 local terms energy: -120.879277 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -26.479 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -278.050659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.050659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.150805 (E_RNA) where: Base-Base interactions energy: -163.383 where: short stacking energy: -91.846 Base-Backbone interact. energy: -0.167 local terms energy: -114.601053 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -21.187 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: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -269.007400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.007400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.083484 (E_RNA) where: Base-Base interactions energy: -162.834 where: short stacking energy: -88.566 Base-Backbone interact. energy: -0.233 local terms energy: -106.016072 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -14.514 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -21.978 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: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -266.824034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.824034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.899968 (E_RNA) where: Base-Base interactions energy: -176.386 where: short stacking energy: -90.317 Base-Backbone interact. energy: -0.116 local terms energy: -90.397200 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -7.631 tors. eta vs tors. theta energy: -14.046 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -460.187009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.187009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.187009 (E_RNA) where: Base-Base interactions energy: -308.050 where: short stacking energy: -141.921 Base-Backbone interact. energy: -0.791 local terms energy: -151.345252 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -43.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -432.475684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.475684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.475684 (E_RNA) where: Base-Base interactions energy: -280.929 where: short stacking energy: -136.598 Base-Backbone interact. energy: -0.042 local terms energy: -151.505492 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -44.470 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: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -435.250689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.250689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.250689 (E_RNA) where: Base-Base interactions energy: -289.696 where: short stacking energy: -136.859 Base-Backbone interact. energy: 0.065 local terms energy: -145.619206 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -41.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -433.677933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.677933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.729974 (E_RNA) where: Base-Base interactions energy: -292.811 where: short stacking energy: -141.368 Base-Backbone interact. energy: -0.117 local terms energy: -140.801911 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -407.034932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.034932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.039811 (E_RNA) where: Base-Base interactions energy: -283.145 where: short stacking energy: -127.951 Base-Backbone interact. energy: -0.874 local terms energy: -123.021462 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -32.307 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: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -324.485761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.485761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.508699 (E_RNA) where: Base-Base interactions energy: -222.785 where: short stacking energy: -90.341 Base-Backbone interact. energy: -0.568 local terms energy: -101.155281 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -13.256 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -361.645368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.645368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.647449 (E_RNA) where: Base-Base interactions energy: -246.160 where: short stacking energy: -120.316 Base-Backbone interact. energy: -0.297 local terms energy: -115.190475 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -30.336 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: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -268.007187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.007187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.014006 (E_RNA) where: Base-Base interactions energy: -168.613 where: short stacking energy: -85.924 Base-Backbone interact. energy: 0.316 local terms energy: -99.717523 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -17.064 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: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -231.875379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.875379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.200280 (E_RNA) where: Base-Base interactions energy: -150.123 where: short stacking energy: -71.722 Base-Backbone interact. energy: -1.497 local terms energy: -80.580002 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -7.405 tors. eta vs tors. theta energy: -13.453 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -236.733578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.733578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.804219 (E_RNA) where: Base-Base interactions energy: -150.216 where: short stacking energy: -73.698 Base-Backbone interact. energy: 3.372 local terms energy: -89.959473 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -12.113 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -453.973844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.973844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.268098 (E_RNA) where: Base-Base interactions energy: -301.929 where: short stacking energy: -144.075 Base-Backbone interact. energy: -0.018 local terms energy: -152.321415 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -438.758952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.758952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.758952 (E_RNA) where: Base-Base interactions energy: -295.072 where: short stacking energy: -127.884 Base-Backbone interact. energy: -0.162 local terms energy: -143.524973 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -435.812227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.812227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.821530 (E_RNA) where: Base-Base interactions energy: -302.717 where: short stacking energy: -130.746 Base-Backbone interact. energy: -0.461 local terms energy: -132.644268 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -39.272 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: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -432.931756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.931756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.144915 (E_RNA) where: Base-Base interactions energy: -299.099 where: short stacking energy: -141.664 Base-Backbone interact. energy: -0.005 local terms energy: -134.041511 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -398.075997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.075997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.132383 (E_RNA) where: Base-Base interactions energy: -268.109 where: short stacking energy: -120.179 Base-Backbone interact. energy: -0.086 local terms energy: -129.937424 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -37.165 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: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -343.688396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.688396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.785510 (E_RNA) where: Base-Base interactions energy: -235.345 where: short stacking energy: -113.094 Base-Backbone interact. energy: -0.267 local terms energy: -108.173425 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -29.294 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -384.946087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.946087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.966111 (E_RNA) where: Base-Base interactions energy: -268.110 where: short stacking energy: -112.305 Base-Backbone interact. energy: -0.312 local terms energy: -116.543129 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -31.171 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -271.557788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.557788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.588203 (E_RNA) where: Base-Base interactions energy: -167.836 where: short stacking energy: -69.084 Base-Backbone interact. energy: -0.304 local terms energy: -103.447860 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -18.613 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: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -234.616228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.616228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.625655 (E_RNA) where: Base-Base interactions energy: -151.788 where: short stacking energy: -68.237 Base-Backbone interact. energy: -0.895 local terms energy: -81.942721 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -8.149 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: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -249.134918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.134918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.134918 (E_RNA) where: Base-Base interactions energy: -150.740 where: short stacking energy: -71.942 Base-Backbone interact. energy: -0.468 local terms energy: -97.926247 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -13.922 Dist. restrs. and SS energy: 0.000 (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: 449 Temperature: 0.900000 Total energy: -464.775014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.775014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.842927 (E_RNA) where: Base-Base interactions energy: -316.801 where: short stacking energy: -147.444 Base-Backbone interact. energy: -0.007 local terms energy: -148.034731 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -41.114 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: 449 Temperature: 0.950000 Total energy: -442.918340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.918340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.184950 (E_RNA) where: Base-Base interactions energy: -300.196 where: short stacking energy: -136.374 Base-Backbone interact. energy: -0.413 local terms energy: -142.575914 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -41.419 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: 449 Temperature: 1.000000 Total energy: -434.021139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.021139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.021250 (E_RNA) where: Base-Base interactions energy: -297.334 where: short stacking energy: -140.925 Base-Backbone interact. energy: -0.175 local terms energy: -136.512846 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -41.289 Dist. restrs. and SS energy: 0.000 (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: 449 Temperature: 1.050000 Total energy: -431.737078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.737078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.750081 (E_RNA) where: Base-Base interactions energy: -297.032 where: short stacking energy: -138.126 Base-Backbone interact. energy: -0.794 local terms energy: -133.923680 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -38.775 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: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -401.215873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.215873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.261988 (E_RNA) where: Base-Base interactions energy: -273.851 where: short stacking energy: -111.651 Base-Backbone interact. energy: -0.051 local terms energy: -127.360623 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -32.011 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: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -390.055891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.055891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.055891 (E_RNA) where: Base-Base interactions energy: -264.259 where: short stacking energy: -119.159 Base-Backbone interact. energy: -0.935 local terms energy: -124.861871 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -31.534 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -343.354856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.354856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.375799 (E_RNA) where: Base-Base interactions energy: -237.671 where: short stacking energy: -96.612 Base-Backbone interact. energy: -0.289 local terms energy: -105.415812 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -24.115 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -308.682993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.682993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.717123 (E_RNA) where: Base-Base interactions energy: -207.115 where: short stacking energy: -99.251 Base-Backbone interact. energy: 1.664 local terms energy: -103.266140 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -23.842 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: 449 Temperature: 1.300000 Total energy: -264.915775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.915775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.087191 (E_RNA) where: Base-Base interactions energy: -153.396 where: short stacking energy: -89.844 Base-Backbone interact. energy: -0.713 local terms energy: -110.978388 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -18.503 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: 449 Temperature: 1.350000 Total energy: -260.476899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.476899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.476899 (E_RNA) where: Base-Base interactions energy: -170.981 where: short stacking energy: -64.423 Base-Backbone interact. energy: -0.137 local terms energy: -89.359480 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -3.847 Dist. restrs. and SS energy: 0.000 (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: 450 Temperature: 0.900000 Total energy: -453.742044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.742044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.784752 (E_RNA) where: Base-Base interactions energy: -314.528 where: short stacking energy: -149.536 Base-Backbone interact. energy: -0.423 local terms energy: -138.833229 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -457.382316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.382316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.786651 (E_RNA) where: Base-Base interactions energy: -314.374 where: short stacking energy: -139.945 Base-Backbone interact. energy: -0.048 local terms energy: -143.364328 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -41.642 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: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -441.710164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.710164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.996972 (E_RNA) where: Base-Base interactions energy: -307.271 where: short stacking energy: -136.756 Base-Backbone interact. energy: -0.216 local terms energy: -134.510763 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -38.743 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: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -420.897657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.897657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.056353 (E_RNA) where: Base-Base interactions energy: -281.259 where: short stacking energy: -130.121 Base-Backbone interact. energy: -0.464 local terms energy: -139.333864 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -402.079216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.079216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.102112 (E_RNA) where: Base-Base interactions energy: -269.063 where: short stacking energy: -124.912 Base-Backbone interact. energy: -0.136 local terms energy: -132.903349 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -35.528 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: 450 Temperature: 1.150000 Total energy: -382.968245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.968245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.997590 (E_RNA) where: Base-Base interactions energy: -263.916 where: short stacking energy: -113.907 Base-Backbone interact. energy: -0.236 local terms energy: -118.845813 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -34.844 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: 450 Temperature: 1.200000 Total energy: -334.205175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.205175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.210443 (E_RNA) where: Base-Base interactions energy: -219.078 where: short stacking energy: -108.181 Base-Backbone interact. energy: -1.250 local terms energy: -113.882760 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -29.792 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: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -308.998535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.998535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.007529 (E_RNA) where: Base-Base interactions energy: -210.973 where: short stacking energy: -78.292 Base-Backbone interact. energy: 1.710 local terms energy: -99.745168 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -6.658 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: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -298.702578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.702578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.748449 (E_RNA) where: Base-Base interactions energy: -191.204 where: short stacking energy: -95.725 Base-Backbone interact. energy: -0.262 local terms energy: -107.282922 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -26.719 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: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -231.957081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.957081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.381749 (E_RNA) where: Base-Base interactions energy: -147.957 where: short stacking energy: -70.401 Base-Backbone interact. energy: -0.168 local terms energy: -84.257246 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -8.159 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -468.308406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.308406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.368188 (E_RNA) where: Base-Base interactions energy: -327.203 where: short stacking energy: -139.859 Base-Backbone interact. energy: -0.438 local terms energy: -140.726745 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -455.837755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.837755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.875040 (E_RNA) where: Base-Base interactions energy: -309.639 where: short stacking energy: -136.376 Base-Backbone interact. energy: -0.010 local terms energy: -146.226382 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -42.633 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: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -438.132849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.132849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.465453 (E_RNA) where: Base-Base interactions energy: -298.460 where: short stacking energy: -126.341 Base-Backbone interact. energy: -0.287 local terms energy: -139.718866 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -41.579 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: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -431.198465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.198465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.209718 (E_RNA) where: Base-Base interactions energy: -290.843 where: short stacking energy: -142.055 Base-Backbone interact. energy: 0.011 local terms energy: -140.377704 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -384.825515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.825515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.050370 (E_RNA) where: Base-Base interactions energy: -268.056 where: short stacking energy: -120.444 Base-Backbone interact. energy: 0.708 local terms energy: -117.702733 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -367.088577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.088577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.113555 (E_RNA) where: Base-Base interactions energy: -252.630 where: short stacking energy: -112.417 Base-Backbone interact. energy: -0.620 local terms energy: -113.863607 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -30.937 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -326.860013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.860013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.248099 (E_RNA) where: Base-Base interactions energy: -233.587 where: short stacking energy: -98.123 Base-Backbone interact. energy: -0.206 local terms energy: -93.454835 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -21.807 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -304.297473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.297473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.329449 (E_RNA) where: Base-Base interactions energy: -206.129 where: short stacking energy: -104.311 Base-Backbone interact. energy: -0.583 local terms energy: -97.617445 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -24.623 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: 451 Temperature: 1.300000 Total energy: -319.033340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.033340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.033340 (E_RNA) where: Base-Base interactions energy: -209.383 where: short stacking energy: -93.238 Base-Backbone interact. energy: -0.473 local terms energy: -109.176922 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -21.065 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: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -248.494651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.494651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.883935 (E_RNA) where: Base-Base interactions energy: -141.101 where: short stacking energy: -75.326 Base-Backbone interact. energy: -0.008 local terms energy: -107.774457 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -21.920 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -454.210252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.210252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.254196 (E_RNA) where: Base-Base interactions energy: -318.342 where: short stacking energy: -138.066 Base-Backbone interact. energy: -0.109 local terms energy: -135.803094 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -33.450 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -452.877747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.877747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.883731 (E_RNA) where: Base-Base interactions energy: -308.895 where: short stacking energy: -139.849 Base-Backbone interact. energy: -0.217 local terms energy: -143.772360 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -42.549 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: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -430.310324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.310324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.415758 (E_RNA) where: Base-Base interactions energy: -296.405 where: short stacking energy: -140.428 Base-Backbone interact. energy: -0.130 local terms energy: -133.880277 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -42.016 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -426.481174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.481174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.547582 (E_RNA) where: Base-Base interactions energy: -296.851 where: short stacking energy: -129.403 Base-Backbone interact. energy: -0.145 local terms energy: -129.552293 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -36.109 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: 452 Temperature: 1.100000 Total energy: -405.332784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.332784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.359954 (E_RNA) where: Base-Base interactions energy: -269.597 where: short stacking energy: -125.972 Base-Backbone interact. energy: 0.088 local terms energy: -135.850758 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -35.799 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: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -350.734280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.734280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.980126 (E_RNA) where: Base-Base interactions energy: -220.695 where: short stacking energy: -99.674 Base-Backbone interact. energy: -1.375 local terms energy: -128.910434 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -28.824 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -309.742466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.742466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.917725 (E_RNA) where: Base-Base interactions energy: -209.291 where: short stacking energy: -100.268 Base-Backbone interact. energy: 0.327 local terms energy: -100.953496 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -25.357 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -251.721550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.721550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.939715 (E_RNA) where: Base-Base interactions energy: -154.840 where: short stacking energy: -83.330 Base-Backbone interact. energy: -0.601 local terms energy: -96.498491 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -15.670 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: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -255.104476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.104476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.158326 (E_RNA) where: Base-Base interactions energy: -155.150 where: short stacking energy: -82.290 Base-Backbone interact. energy: -0.246 local terms energy: -99.762109 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -15.971 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -244.834029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.834029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.834029 (E_RNA) where: Base-Base interactions energy: -152.857 where: short stacking energy: -72.463 Base-Backbone interact. energy: -1.140 local terms energy: -90.837033 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -6.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -457.291705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.291705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.291705 (E_RNA) where: Base-Base interactions energy: -307.172 where: short stacking energy: -135.516 Base-Backbone interact. energy: 0.018 local terms energy: -150.137631 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 0.000 (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: 453 Temperature: 0.950000 Total energy: -451.488648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.488648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.667583 (E_RNA) where: Base-Base interactions energy: -313.691 where: short stacking energy: -147.774 Base-Backbone interact. energy: -0.787 local terms energy: -137.190119 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -36.414 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: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -429.728589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.728589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.781912 (E_RNA) where: Base-Base interactions energy: -298.319 where: short stacking energy: -129.864 Base-Backbone interact. energy: -0.065 local terms energy: -131.397521 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -40.393 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: 453 Temperature: 1.050000 Total energy: -430.509713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.509713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.167779 (E_RNA) where: Base-Base interactions energy: -290.274 where: short stacking energy: -129.953 Base-Backbone interact. energy: -0.041 local terms energy: -140.852525 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -353.733694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.733694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.890535 (E_RNA) where: Base-Base interactions energy: -230.168 where: short stacking energy: -101.772 Base-Backbone interact. energy: -1.249 local terms energy: -122.474292 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -22.167 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -335.187184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.187184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.210799 (E_RNA) where: Base-Base interactions energy: -232.243 where: short stacking energy: -107.697 Base-Backbone interact. energy: -0.328 local terms energy: -104.639325 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 2.024 (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: 453 Temperature: 1.200000 Total energy: -347.365261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.365261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.374539 (E_RNA) where: Base-Base interactions energy: -228.225 where: short stacking energy: -111.300 Base-Backbone interact. energy: -0.221 local terms energy: -118.929232 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -25.481 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -289.727124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.727124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.813674 (E_RNA) where: Base-Base interactions energy: -189.036 where: short stacking energy: -97.681 Base-Backbone interact. energy: -0.235 local terms energy: -100.542984 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -6.402 tors. eta vs tors. theta energy: -18.816 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -233.351371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.351371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.583056 (E_RNA) where: Base-Base interactions energy: -140.383 where: short stacking energy: -82.564 Base-Backbone interact. energy: -0.254 local terms energy: -92.946470 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -9.005 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -245.634445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.634445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.655898 (E_RNA) where: Base-Base interactions energy: -146.295 where: short stacking energy: -71.555 Base-Backbone interact. energy: -0.399 local terms energy: -98.962088 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -11.400 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -465.947697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.947697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.082229 (E_RNA) where: Base-Base interactions energy: -321.584 where: short stacking energy: -137.797 Base-Backbone interact. energy: -0.438 local terms energy: -144.059892 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -451.469801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.469801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.568649 (E_RNA) where: Base-Base interactions energy: -314.306 where: short stacking energy: -138.514 Base-Backbone interact. energy: 0.386 local terms energy: -137.647986 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -40.079 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: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -446.339606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.339606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.339606 (E_RNA) where: Base-Base interactions energy: -300.236 where: short stacking energy: -135.363 Base-Backbone interact. energy: -0.647 local terms energy: -145.456963 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 0.000 (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: 454 Temperature: 1.050000 Total energy: -431.420114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.420114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.629592 (E_RNA) where: Base-Base interactions energy: -290.228 where: short stacking energy: -137.758 Base-Backbone interact. energy: -0.503 local terms energy: -140.898520 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -39.402 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: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -415.824847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.824847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.019054 (E_RNA) where: Base-Base interactions energy: -283.319 where: short stacking energy: -140.915 Base-Backbone interact. energy: -0.072 local terms energy: -132.628067 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -44.690 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: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -360.527198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.527198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.565149 (E_RNA) where: Base-Base interactions energy: -229.663 where: short stacking energy: -113.890 Base-Backbone interact. energy: 2.004 local terms energy: -132.905971 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -30.138 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -341.393422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.393422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.429553 (E_RNA) where: Base-Base interactions energy: -226.015 where: short stacking energy: -105.352 Base-Backbone interact. energy: -0.615 local terms energy: -114.799079 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -20.015 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: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -263.854454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.854454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.962157 (E_RNA) where: Base-Base interactions energy: -169.994 where: short stacking energy: -92.203 Base-Backbone interact. energy: -0.075 local terms energy: -93.893463 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -19.509 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: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -243.447156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.447156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.452532 (E_RNA) where: Base-Base interactions energy: -149.045 where: short stacking energy: -69.226 Base-Backbone interact. energy: -0.201 local terms energy: -94.206881 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -12.210 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: 454 Temperature: 1.350000 Total energy: -250.071923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.071923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.183713 (E_RNA) where: Base-Base interactions energy: -155.304 where: short stacking energy: -71.892 Base-Backbone interact. energy: 1.859 local terms energy: -96.738108 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -9.087 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: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -458.669686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.669686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.698767 (E_RNA) where: Base-Base interactions energy: -314.109 where: short stacking energy: -135.161 Base-Backbone interact. energy: -0.805 local terms energy: -143.784486 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -454.259120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.259120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.262955 (E_RNA) where: Base-Base interactions energy: -308.692 where: short stacking energy: -138.708 Base-Backbone interact. energy: -1.279 local terms energy: -144.291475 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -41.145 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: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -447.333331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.333331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.516291 (E_RNA) where: Base-Base interactions energy: -303.721 where: short stacking energy: -127.236 Base-Backbone interact. energy: -0.150 local terms energy: -143.645209 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -42.493 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: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -436.149831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.149831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.476157 (E_RNA) where: Base-Base interactions energy: -304.201 where: short stacking energy: -149.026 Base-Backbone interact. energy: -0.467 local terms energy: -131.808210 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -35.288 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: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -406.647731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.647731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.648688 (E_RNA) where: Base-Base interactions energy: -269.094 where: short stacking energy: -120.154 Base-Backbone interact. energy: -1.026 local terms energy: -136.528510 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -29.968 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: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -346.646621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.646621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.737351 (E_RNA) where: Base-Base interactions energy: -233.496 where: short stacking energy: -107.231 Base-Backbone interact. energy: -0.084 local terms energy: -113.156730 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -31.902 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -335.216903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.216903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.414166 (E_RNA) where: Base-Base interactions energy: -222.358 where: short stacking energy: -105.533 Base-Backbone interact. energy: -0.444 local terms energy: -112.612244 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -29.034 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -276.617481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.617481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.082693 (E_RNA) where: Base-Base interactions energy: -169.168 where: short stacking energy: -82.322 Base-Backbone interact. energy: -0.169 local terms energy: -107.745491 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -19.560 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -243.906838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.906838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.263995 (E_RNA) where: Base-Base interactions energy: -136.683 where: short stacking energy: -73.670 Base-Backbone interact. energy: -0.244 local terms energy: -107.336947 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -11.067 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: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -239.190711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.190711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.256294 (E_RNA) where: Base-Base interactions energy: -151.208 where: short stacking energy: -69.519 Base-Backbone interact. energy: -0.165 local terms energy: -87.882760 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -10.466 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: 456 Temperature: 0.900000 Total energy: -457.695861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.695861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.767920 (E_RNA) where: Base-Base interactions energy: -308.626 where: short stacking energy: -144.614 Base-Backbone interact. energy: -0.013 local terms energy: -149.128170 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -443.573504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.573504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.573504 (E_RNA) where: Base-Base interactions energy: -301.176 where: short stacking energy: -132.144 Base-Backbone interact. energy: -0.636 local terms energy: -141.761186 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -36.203 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: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -434.845657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.845657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.886842 (E_RNA) where: Base-Base interactions energy: -284.519 where: short stacking energy: -129.754 Base-Backbone interact. energy: -0.291 local terms energy: -150.076456 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -39.271 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: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -423.282498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.282498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.296579 (E_RNA) where: Base-Base interactions energy: -292.092 where: short stacking energy: -135.247 Base-Backbone interact. energy: -0.369 local terms energy: -130.834960 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -32.850 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: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -397.458063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.458063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.695429 (E_RNA) where: Base-Base interactions energy: -274.899 where: short stacking energy: -117.495 Base-Backbone interact. energy: -1.026 local terms energy: -121.770682 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -340.356329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.356329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.482749 (E_RNA) where: Base-Base interactions energy: -223.983 where: short stacking energy: -93.249 Base-Backbone interact. energy: -0.485 local terms energy: -116.015356 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -22.933 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: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -300.416594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.416594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.451193 (E_RNA) where: Base-Base interactions energy: -189.941 where: short stacking energy: -104.803 Base-Backbone interact. energy: -0.044 local terms energy: -110.466289 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -23.151 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: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -317.988799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.988799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.997147 (E_RNA) where: Base-Base interactions energy: -202.869 where: short stacking energy: -88.576 Base-Backbone interact. energy: -0.053 local terms energy: -115.075697 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -24.508 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -252.218502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.218502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.291485 (E_RNA) where: Base-Base interactions energy: -164.531 where: short stacking energy: -80.739 Base-Backbone interact. energy: 0.114 local terms energy: -87.874621 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -10.957 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: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -209.520927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.520927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.774749 (E_RNA) where: Base-Base interactions energy: -128.418 where: short stacking energy: -65.588 Base-Backbone interact. energy: 1.062 local terms energy: -82.418635 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -6.395 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -458.435754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.435754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.545642 (E_RNA) where: Base-Base interactions energy: -316.426 where: short stacking energy: -136.535 Base-Backbone interact. energy: -0.830 local terms energy: -141.289526 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -41.391 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: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -448.266196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.266196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.344082 (E_RNA) where: Base-Base interactions energy: -296.998 where: short stacking energy: -137.615 Base-Backbone interact. energy: -0.352 local terms energy: -150.994424 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -39.840 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: 3, replica: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -440.797627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.797627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.825311 (E_RNA) where: Base-Base interactions energy: -303.736 where: short stacking energy: -140.829 Base-Backbone interact. energy: -0.690 local terms energy: -136.399096 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -43.152 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: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -405.304590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.304590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.397035 (E_RNA) where: Base-Base interactions energy: -275.976 where: short stacking energy: -135.426 Base-Backbone interact. energy: -0.611 local terms energy: -128.810682 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -406.692612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.692612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.742516 (E_RNA) where: Base-Base interactions energy: -288.447 where: short stacking energy: -123.232 Base-Backbone interact. energy: -0.151 local terms energy: -118.144835 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -29.685 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -359.918091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.918091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.933871 (E_RNA) where: Base-Base interactions energy: -242.111 where: short stacking energy: -117.342 Base-Backbone interact. energy: -0.096 local terms energy: -117.726346 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -35.743 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: 457 Temperature: 1.200000 Total energy: -323.075503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.075503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.144616 (E_RNA) where: Base-Base interactions energy: -209.616 where: short stacking energy: -107.163 Base-Backbone interact. energy: -0.634 local terms energy: -112.894064 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -25.034 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: 457 Temperature: 1.250000 Total energy: -286.905512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.905512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.108639 (E_RNA) where: Base-Base interactions energy: -177.815 where: short stacking energy: -87.078 Base-Backbone interact. energy: 1.070 local terms energy: -110.363793 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -18.688 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: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -319.344327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.344327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.436191 (E_RNA) where: Base-Base interactions energy: -206.774 where: short stacking energy: -99.337 Base-Backbone interact. energy: -1.024 local terms energy: -111.638633 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -26.345 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: 457 Temperature: 1.350000 Total energy: -230.124939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.124939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.207328 (E_RNA) where: Base-Base interactions energy: -147.742 where: short stacking energy: -76.265 Base-Backbone interact. energy: 1.933 local terms energy: -84.398943 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -2.994 tors. eta vs tors. theta energy: -10.436 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -452.987881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.987881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.994994 (E_RNA) where: Base-Base interactions energy: -311.596 where: short stacking energy: -138.448 Base-Backbone interact. energy: -0.021 local terms energy: -141.377487 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -42.246 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: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -454.768493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.768493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.955612 (E_RNA) where: Base-Base interactions energy: -314.107 where: short stacking energy: -145.377 Base-Backbone interact. energy: -0.881 local terms energy: -139.967981 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -39.702 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: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -444.229812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.229812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.230847 (E_RNA) where: Base-Base interactions energy: -309.899 where: short stacking energy: -142.052 Base-Backbone interact. energy: -0.820 local terms energy: -133.512053 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -39.635 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: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -407.789002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.789002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.822190 (E_RNA) where: Base-Base interactions energy: -282.410 where: short stacking energy: -123.453 Base-Backbone interact. energy: -0.592 local terms energy: -124.820512 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -357.652384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.652384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.955941 (E_RNA) where: Base-Base interactions energy: -243.219 where: short stacking energy: -117.572 Base-Backbone interact. energy: -0.131 local terms energy: -114.605646 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -13.754 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -406.343296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.343296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.384109 (E_RNA) where: Base-Base interactions energy: -280.700 where: short stacking energy: -117.728 Base-Backbone interact. energy: -0.302 local terms energy: -125.381645 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -30.594 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -323.108561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.108561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.108561 (E_RNA) where: Base-Base interactions energy: -211.329 where: short stacking energy: -92.659 Base-Backbone interact. energy: -0.272 local terms energy: -111.507651 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -22.435 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: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -266.516451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.516451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.521422 (E_RNA) where: Base-Base interactions energy: -175.330 where: short stacking energy: -103.874 Base-Backbone interact. energy: -0.156 local terms energy: -91.035401 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -20.587 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: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -286.065435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.065435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.437578 (E_RNA) where: Base-Base interactions energy: -183.748 where: short stacking energy: -90.906 Base-Backbone interact. energy: -2.597 local terms energy: -100.092662 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -18.564 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -250.544113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.544113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.052717 (E_RNA) where: Base-Base interactions energy: -168.984 where: short stacking energy: -70.765 Base-Backbone interact. energy: -1.150 local terms energy: -80.918197 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -17.325 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: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -455.582085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.582085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.634595 (E_RNA) where: Base-Base interactions energy: -306.823 where: short stacking energy: -143.590 Base-Backbone interact. energy: 0.013 local terms energy: -148.825038 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -463.426462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.426462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.560256 (E_RNA) where: Base-Base interactions energy: -321.580 where: short stacking energy: -141.104 Base-Backbone interact. energy: -0.278 local terms energy: -141.701990 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -449.408756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.408756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.445387 (E_RNA) where: Base-Base interactions energy: -313.216 where: short stacking energy: -137.667 Base-Backbone interact. energy: -0.490 local terms energy: -135.739481 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -436.505615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.505615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.569666 (E_RNA) where: Base-Base interactions energy: -291.513 where: short stacking energy: -120.783 Base-Backbone interact. energy: -0.145 local terms energy: -144.911730 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -398.057070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.057070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.198341 (E_RNA) where: Base-Base interactions energy: -260.522 where: short stacking energy: -119.959 Base-Backbone interact. energy: -0.816 local terms energy: -136.859862 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -32.140 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: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -391.809234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.809234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.851774 (E_RNA) where: Base-Base interactions energy: -264.890 where: short stacking energy: -135.527 Base-Backbone interact. energy: -1.283 local terms energy: -125.679140 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -30.896 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -339.293471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.293471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.716462 (E_RNA) where: Base-Base interactions energy: -221.904 where: short stacking energy: -107.014 Base-Backbone interact. energy: -0.301 local terms energy: -117.511647 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -30.877 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -306.416233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.416233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.461224 (E_RNA) where: Base-Base interactions energy: -198.323 where: short stacking energy: -89.996 Base-Backbone interact. energy: -0.529 local terms energy: -107.608958 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -23.360 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -301.744765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.744765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.779683 (E_RNA) where: Base-Base interactions energy: -196.697 where: short stacking energy: -78.477 Base-Backbone interact. energy: -0.224 local terms energy: -104.858288 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -25.307 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: 459 Temperature: 1.350000 Total energy: -271.440041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.440041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.565089 (E_RNA) where: Base-Base interactions energy: -173.369 where: short stacking energy: -77.156 Base-Backbone interact. energy: -0.673 local terms energy: -97.523848 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -12.450 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -476.506638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.506638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.543978 (E_RNA) where: Base-Base interactions energy: -328.410 where: short stacking energy: -147.747 Base-Backbone interact. energy: -0.006 local terms energy: -148.128079 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -42.738 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: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -446.078799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.078799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.078799 (E_RNA) where: Base-Base interactions energy: -296.098 where: short stacking energy: -140.593 Base-Backbone interact. energy: 0.350 local terms energy: -150.330704 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -42.194 Dist. restrs. and SS energy: 0.000 (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: 460 Temperature: 1.000000 Total energy: -433.626922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.626922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.917208 (E_RNA) where: Base-Base interactions energy: -294.703 where: short stacking energy: -144.069 Base-Backbone interact. energy: -0.012 local terms energy: -139.202311 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -41.695 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -429.851160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.851160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.954641 (E_RNA) where: Base-Base interactions energy: -287.549 where: short stacking energy: -135.959 Base-Backbone interact. energy: -0.014 local terms energy: -142.390883 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -36.003 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -393.046631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.046631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.094608 (E_RNA) where: Base-Base interactions energy: -271.627 where: short stacking energy: -122.199 Base-Backbone interact. energy: -0.586 local terms energy: -120.881301 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -30.058 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: 460 Temperature: 1.150000 Total energy: -382.434792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.434792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.482607 (E_RNA) where: Base-Base interactions energy: -259.319 where: short stacking energy: -114.962 Base-Backbone interact. energy: -0.343 local terms energy: -122.821198 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -27.088 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -352.007368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.007368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.007368 (E_RNA) where: Base-Base interactions energy: -245.861 where: short stacking energy: -107.132 Base-Backbone interact. energy: 5.611 local terms energy: -111.757821 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -28.929 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -268.591671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.591671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.591671 (E_RNA) where: Base-Base interactions energy: -163.337 where: short stacking energy: -86.484 Base-Backbone interact. energy: 1.762 local terms energy: -107.016395 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -16.559 Dist. restrs. and SS energy: 0.000 (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: 460 Temperature: 1.300000 Total energy: -310.456955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.456955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.726613 (E_RNA) where: Base-Base interactions energy: -203.489 where: short stacking energy: -94.436 Base-Backbone interact. energy: -0.252 local terms energy: -106.985166 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -24.327 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -262.254350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.254350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.393077 (E_RNA) where: Base-Base interactions energy: -169.905 where: short stacking energy: -80.879 Base-Backbone interact. energy: 0.264 local terms energy: -92.751385 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -15.578 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -453.143496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.143496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.159738 (E_RNA) where: Base-Base interactions energy: -304.335 where: short stacking energy: -131.281 Base-Backbone interact. energy: -0.291 local terms energy: -148.533854 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -42.847 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -447.006354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.006354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.006354 (E_RNA) where: Base-Base interactions energy: -299.897 where: short stacking energy: -138.812 Base-Backbone interact. energy: -0.163 local terms energy: -146.945780 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 0.000 (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: 461 Temperature: 1.000000 Total energy: -449.056222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.056222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.150989 (E_RNA) where: Base-Base interactions energy: -301.999 where: short stacking energy: -148.782 Base-Backbone interact. energy: -0.058 local terms energy: -147.094366 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -41.897 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: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -438.888784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.888784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.041451 (E_RNA) where: Base-Base interactions energy: -296.041 where: short stacking energy: -125.599 Base-Backbone interact. energy: -0.024 local terms energy: -142.975900 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -410.135938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.135938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.380944 (E_RNA) where: Base-Base interactions energy: -281.490 where: short stacking energy: -136.781 Base-Backbone interact. energy: -0.159 local terms energy: -128.732303 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -389.282915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.282915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.330291 (E_RNA) where: Base-Base interactions energy: -272.505 where: short stacking energy: -106.102 Base-Backbone interact. energy: -0.901 local terms energy: -115.924135 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -33.598 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: 461 Temperature: 1.200000 Total energy: -341.434817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.434817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.434817 (E_RNA) where: Base-Base interactions energy: -223.434 where: short stacking energy: -111.010 Base-Backbone interact. energy: -1.641 local terms energy: -116.360324 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -30.481 Dist. restrs. and SS energy: 0.000 (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: 461 Temperature: 1.250000 Total energy: -347.975563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.975563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.995832 (E_RNA) where: Base-Base interactions energy: -232.511 where: short stacking energy: -98.159 Base-Backbone interact. energy: -0.598 local terms energy: -114.887069 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -27.382 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: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -254.555447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.555447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.674692 (E_RNA) where: Base-Base interactions energy: -152.108 where: short stacking energy: -85.910 Base-Backbone interact. energy: -0.112 local terms energy: -102.454372 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -19.083 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: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -255.835840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.835840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.835840 (E_RNA) where: Base-Base interactions energy: -160.987 where: short stacking energy: -78.158 Base-Backbone interact. energy: -0.585 local terms energy: -94.263525 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -19.773 Dist. restrs. and SS energy: 0.000 (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: 462 Temperature: 0.900000 Total energy: -463.320155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.320155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.516957 (E_RNA) where: Base-Base interactions energy: -310.583 where: short stacking energy: -147.633 Base-Backbone interact. energy: -0.724 local terms energy: -152.210417 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -41.998 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: 462 Temperature: 0.950000 Total energy: -446.408926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.408926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.448263 (E_RNA) where: Base-Base interactions energy: -310.096 where: short stacking energy: -144.770 Base-Backbone interact. energy: -0.735 local terms energy: -135.616549 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -44.374 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: 462 Temperature: 1.000000 Total energy: -432.837098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.837098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.904612 (E_RNA) where: Base-Base interactions energy: -294.636 where: short stacking energy: -129.102 Base-Backbone interact. energy: -0.069 local terms energy: -138.200052 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -425.160684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.160684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.517270 (E_RNA) where: Base-Base interactions energy: -287.469 where: short stacking energy: -125.190 Base-Backbone interact. energy: -0.231 local terms energy: -137.817394 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -40.313 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: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -409.772892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.772892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.777756 (E_RNA) where: Base-Base interactions energy: -278.779 where: short stacking energy: -125.155 Base-Backbone interact. energy: -0.654 local terms energy: -130.345007 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -31.217 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: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -393.172497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.172497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.225248 (E_RNA) where: Base-Base interactions energy: -266.296 where: short stacking energy: -125.704 Base-Backbone interact. energy: -0.615 local terms energy: -126.314757 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -35.829 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -363.529700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.529700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.639095 (E_RNA) where: Base-Base interactions energy: -241.407 where: short stacking energy: -112.054 Base-Backbone interact. energy: -0.313 local terms energy: -121.919143 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -22.543 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -351.114570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.114570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.265024 (E_RNA) where: Base-Base interactions energy: -234.366 where: short stacking energy: -110.445 Base-Backbone interact. energy: -0.123 local terms energy: -116.776005 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -28.717 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: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -311.283649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.283649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.706336 (E_RNA) where: Base-Base interactions energy: -218.191 where: short stacking energy: -97.313 Base-Backbone interact. energy: 5.868 local terms energy: -99.383868 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -29.257 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -274.027184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.027184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.994578 (E_RNA) where: Base-Base interactions energy: -187.695 where: short stacking energy: -93.715 Base-Backbone interact. energy: 0.114 local terms energy: -87.413320 where: bonds (distance) C4'-P energy: -10.708 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -22.265 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -456.772779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.772779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.779954 (E_RNA) where: Base-Base interactions energy: -309.449 where: short stacking energy: -139.356 Base-Backbone interact. energy: -0.074 local terms energy: -147.256076 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -41.333 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: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -447.876418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.876418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.895092 (E_RNA) where: Base-Base interactions energy: -301.619 where: short stacking energy: -153.571 Base-Backbone interact. energy: -0.265 local terms energy: -146.010618 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -43.255 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: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -445.748843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.748843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.880414 (E_RNA) where: Base-Base interactions energy: -311.546 where: short stacking energy: -138.807 Base-Backbone interact. energy: -0.098 local terms energy: -134.236311 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -39.120 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: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -416.007209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.007209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.041034 (E_RNA) where: Base-Base interactions energy: -285.703 where: short stacking energy: -135.654 Base-Backbone interact. energy: -0.046 local terms energy: -130.291933 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -36.343 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: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -430.467407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.467407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.301831 (E_RNA) where: Base-Base interactions energy: -293.802 where: short stacking energy: -121.647 Base-Backbone interact. energy: -0.214 local terms energy: -137.285406 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -37.143 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -360.483854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.483854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.526369 (E_RNA) where: Base-Base interactions energy: -236.259 where: short stacking energy: -103.299 Base-Backbone interact. energy: -0.172 local terms energy: -124.095846 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -25.129 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -394.786087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.786087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.796538 (E_RNA) where: Base-Base interactions energy: -267.841 where: short stacking energy: -124.003 Base-Backbone interact. energy: -0.012 local terms energy: -128.943654 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -340.852910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.852910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.459131 (E_RNA) where: Base-Base interactions energy: -217.448 where: short stacking energy: -108.224 Base-Backbone interact. energy: -0.309 local terms energy: -123.702164 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -32.029 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -338.265627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.265627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.347358 (E_RNA) where: Base-Base interactions energy: -234.467 where: short stacking energy: -94.465 Base-Backbone interact. energy: -0.237 local terms energy: -103.643486 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -29.140 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: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -259.310826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.310826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.411123 (E_RNA) where: Base-Base interactions energy: -173.909 where: short stacking energy: -92.218 Base-Backbone interact. energy: -0.480 local terms energy: -85.022125 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: 0.689 tors. eta vs tors. theta energy: -17.341 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -457.999985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.999985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.004215 (E_RNA) where: Base-Base interactions energy: -319.303 where: short stacking energy: -130.324 Base-Backbone interact. energy: -0.041 local terms energy: -138.660123 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -449.120163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.120163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.120163 (E_RNA) where: Base-Base interactions energy: -307.836 where: short stacking energy: -145.299 Base-Backbone interact. energy: -0.234 local terms energy: -141.049948 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -448.499320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.499320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.713060 (E_RNA) where: Base-Base interactions energy: -310.158 where: short stacking energy: -138.398 Base-Backbone interact. energy: -0.194 local terms energy: -138.361321 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -43.108 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -420.357950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.357950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.383857 (E_RNA) where: Base-Base interactions energy: -275.188 where: short stacking energy: -122.599 Base-Backbone interact. energy: -0.422 local terms energy: -144.774386 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -34.805 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: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -436.619892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.619892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.099607 (E_RNA) where: Base-Base interactions energy: -302.521 where: short stacking energy: -127.568 Base-Backbone interact. energy: 0.393 local terms energy: -135.971658 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -42.014 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -359.463655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.463655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.742786 (E_RNA) where: Base-Base interactions energy: -220.561 where: short stacking energy: -106.858 Base-Backbone interact. energy: -0.049 local terms energy: -139.132448 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -32.694 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: 464 Temperature: 1.200000 Total energy: -391.446629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.446629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.319271 (E_RNA) where: Base-Base interactions energy: -269.940 where: short stacking energy: -115.399 Base-Backbone interact. energy: -0.596 local terms energy: -122.782320 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -32.292 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -342.999992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.999992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.197878 (E_RNA) where: Base-Base interactions energy: -227.998 where: short stacking energy: -100.385 Base-Backbone interact. energy: -0.123 local terms energy: -115.076960 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -22.762 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: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -330.687987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.687987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.729448 (E_RNA) where: Base-Base interactions energy: -223.807 where: short stacking energy: -100.625 Base-Backbone interact. energy: 0.808 local terms energy: -107.730316 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -27.022 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: 464 Temperature: 1.350000 Total energy: -297.852608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.852608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.889207 (E_RNA) where: Base-Base interactions energy: -202.308 where: short stacking energy: -89.998 Base-Backbone interact. energy: -0.068 local terms energy: -95.513372 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -16.011 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: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -461.046683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.046683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.318854 (E_RNA) where: Base-Base interactions energy: -316.456 where: short stacking energy: -140.940 Base-Backbone interact. energy: -0.266 local terms energy: -146.596442 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -451.640231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.640231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.640933 (E_RNA) where: Base-Base interactions energy: -303.954 where: short stacking energy: -142.889 Base-Backbone interact. energy: -0.531 local terms energy: -147.155593 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -45.517 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: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -449.223613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.223613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.361057 (E_RNA) where: Base-Base interactions energy: -302.676 where: short stacking energy: -146.200 Base-Backbone interact. energy: -0.797 local terms energy: -145.888492 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -43.066 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: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -440.404581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.404581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.519539 (E_RNA) where: Base-Base interactions energy: -307.284 where: short stacking energy: -126.473 Base-Backbone interact. energy: 2.801 local terms energy: -138.036384 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -417.930279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.930279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.982271 (E_RNA) where: Base-Base interactions energy: -286.143 where: short stacking energy: -129.456 Base-Backbone interact. energy: -0.092 local terms energy: -131.747679 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -409.349380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.349380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.009329 (E_RNA) where: Base-Base interactions energy: -275.503 where: short stacking energy: -130.220 Base-Backbone interact. energy: -0.315 local terms energy: -135.191339 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -359.500953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.500953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.536572 (E_RNA) where: Base-Base interactions energy: -249.631 where: short stacking energy: -118.832 Base-Backbone interact. energy: -0.433 local terms energy: -109.471853 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -28.289 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: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -390.110755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.110755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.295334 (E_RNA) where: Base-Base interactions energy: -257.653 where: short stacking energy: -110.284 Base-Backbone interact. energy: -0.107 local terms energy: -132.535969 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -34.543 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: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -274.720665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.720665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.736276 (E_RNA) where: Base-Base interactions energy: -176.125 where: short stacking energy: -77.764 Base-Backbone interact. energy: -0.302 local terms energy: -98.309247 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -15.494 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: 465 Temperature: 1.350000 Total energy: -283.410247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.410247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.410247 (E_RNA) where: Base-Base interactions energy: -182.150 where: short stacking energy: -82.010 Base-Backbone interact. energy: 1.033 local terms energy: -102.292722 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -12.562 Dist. restrs. and SS energy: 0.000 (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: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -457.714645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.714645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.894470 (E_RNA) where: Base-Base interactions energy: -310.049 where: short stacking energy: -158.561 Base-Backbone interact. energy: -0.123 local terms energy: -147.721735 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -41.713 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: 466 Temperature: 0.950000 Total energy: -463.583496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.583496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.904149 (E_RNA) where: Base-Base interactions energy: -322.720 where: short stacking energy: -136.740 Base-Backbone interact. energy: -0.091 local terms energy: -143.092778 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: 2.321 (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: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -442.963848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.963848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.963848 (E_RNA) where: Base-Base interactions energy: -307.215 where: short stacking energy: -129.475 Base-Backbone interact. energy: -0.066 local terms energy: -135.682070 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: 0.000 (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: 466 Temperature: 1.050000 Total energy: -426.513033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.513033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.530172 (E_RNA) where: Base-Base interactions energy: -279.566 where: short stacking energy: -128.952 Base-Backbone interact. energy: -0.238 local terms energy: -146.726553 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -418.791403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.791403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.867160 (E_RNA) where: Base-Base interactions energy: -287.216 where: short stacking energy: -136.403 Base-Backbone interact. energy: -0.073 local terms energy: -131.578051 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -40.513 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: 466 Temperature: 1.150000 Total energy: -371.346842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.346842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.349981 (E_RNA) where: Base-Base interactions energy: -247.035 where: short stacking energy: -118.960 Base-Backbone interact. energy: -0.059 local terms energy: -124.256583 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -36.140 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: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -384.275257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.275257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.533106 (E_RNA) where: Base-Base interactions energy: -257.932 where: short stacking energy: -115.975 Base-Backbone interact. energy: -0.129 local terms energy: -126.472231 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -29.560 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: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -299.022832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.022832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.133681 (E_RNA) where: Base-Base interactions energy: -196.627 where: short stacking energy: -75.438 Base-Backbone interact. energy: -2.267 local terms energy: -100.239133 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -17.887 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -234.563246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.563246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.734277 (E_RNA) where: Base-Base interactions energy: -141.954 where: short stacking energy: -76.485 Base-Backbone interact. energy: -0.848 local terms energy: -91.932111 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -15.695 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: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -253.582871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.582871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.683402 (E_RNA) where: Base-Base interactions energy: -151.157 where: short stacking energy: -67.694 Base-Backbone interact. energy: -0.301 local terms energy: -102.225390 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -18.315 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -457.988372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.988372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.073688 (E_RNA) where: Base-Base interactions energy: -311.367 where: short stacking energy: -144.100 Base-Backbone interact. energy: -0.602 local terms energy: -146.104599 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -451.901329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.901329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.206114 (E_RNA) where: Base-Base interactions energy: -307.883 where: short stacking energy: -127.312 Base-Backbone interact. energy: -0.059 local terms energy: -144.264262 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -37.991 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: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -453.704111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.704111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.704111 (E_RNA) where: Base-Base interactions energy: -305.498 where: short stacking energy: -139.158 Base-Backbone interact. energy: -0.616 local terms energy: -147.590026 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -39.046 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: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -423.303754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.303754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.339642 (E_RNA) where: Base-Base interactions energy: -284.548 where: short stacking energy: -130.190 Base-Backbone interact. energy: -0.135 local terms energy: -138.656879 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -33.887 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -414.975340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.975340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.006452 (E_RNA) where: Base-Base interactions energy: -285.929 where: short stacking energy: -136.261 Base-Backbone interact. energy: -0.528 local terms energy: -128.549587 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -41.065 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: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -413.030316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.030316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.041884 (E_RNA) where: Base-Base interactions energy: -284.522 where: short stacking energy: -119.213 Base-Backbone interact. energy: -1.164 local terms energy: -127.355675 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -369.673164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.673164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.673164 (E_RNA) where: Base-Base interactions energy: -236.627 where: short stacking energy: -115.476 Base-Backbone interact. energy: -0.372 local terms energy: -132.674473 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -319.003430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.003430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.283925 (E_RNA) where: Base-Base interactions energy: -190.528 where: short stacking energy: -91.115 Base-Backbone interact. energy: -0.284 local terms energy: -128.471554 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -26.465 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -275.722790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.722790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.994832 (E_RNA) where: Base-Base interactions energy: -174.761 where: short stacking energy: -75.772 Base-Backbone interact. energy: 0.725 local terms energy: -101.958350 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -15.880 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -235.644079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.644079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.652925 (E_RNA) where: Base-Base interactions energy: -149.025 where: short stacking energy: -76.433 Base-Backbone interact. energy: -0.329 local terms energy: -86.299121 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -12.414 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: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -458.755920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.755920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.898568 (E_RNA) where: Base-Base interactions energy: -308.205 where: short stacking energy: -143.375 Base-Backbone interact. energy: -0.849 local terms energy: -149.844378 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -38.841 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: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -455.028164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.028164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.667058 (E_RNA) where: Base-Base interactions energy: -312.488 where: short stacking energy: -129.330 Base-Backbone interact. energy: -0.615 local terms energy: -143.563862 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -443.397573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.397573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.408448 (E_RNA) where: Base-Base interactions energy: -311.812 where: short stacking energy: -139.095 Base-Backbone interact. energy: -1.023 local terms energy: -130.572867 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -38.469 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: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -427.048121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.048121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.876787 (E_RNA) where: Base-Base interactions energy: -290.971 where: short stacking energy: -140.835 Base-Backbone interact. energy: -0.109 local terms energy: -137.796386 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -42.704 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -430.636742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.636742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.814779 (E_RNA) where: Base-Base interactions energy: -302.740 where: short stacking energy: -138.748 Base-Backbone interact. energy: -0.553 local terms energy: -127.521164 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -36.649 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: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -405.462877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.462877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.567603 (E_RNA) where: Base-Base interactions energy: -276.938 where: short stacking energy: -125.872 Base-Backbone interact. energy: -0.371 local terms energy: -128.258665 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -361.057304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.057304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.262605 (E_RNA) where: Base-Base interactions energy: -223.238 where: short stacking energy: -106.600 Base-Backbone interact. energy: -0.047 local terms energy: -137.978352 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -36.843 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: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -342.717227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.717227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.726455 (E_RNA) where: Base-Base interactions energy: -220.210 where: short stacking energy: -98.062 Base-Backbone interact. energy: -1.560 local terms energy: -120.956902 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -30.349 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -252.250941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.250941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.358890 (E_RNA) where: Base-Base interactions energy: -156.862 where: short stacking energy: -75.351 Base-Backbone interact. energy: -0.208 local terms energy: -95.288101 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -15.509 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: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -275.497928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.497928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.599387 (E_RNA) where: Base-Base interactions energy: -182.662 where: short stacking energy: -94.198 Base-Backbone interact. energy: 0.190 local terms energy: -93.127247 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -16.300 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -465.592484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.592484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.592484 (E_RNA) where: Base-Base interactions energy: -323.339 where: short stacking energy: -149.802 Base-Backbone interact. energy: -0.619 local terms energy: -141.634535 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: 0.000 (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: 469 Temperature: 0.950000 Total energy: -435.882822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.882822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.110648 (E_RNA) where: Base-Base interactions energy: -303.006 where: short stacking energy: -142.056 Base-Backbone interact. energy: -0.333 local terms energy: -132.771378 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -37.724 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: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -460.510809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.510809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.993357 (E_RNA) where: Base-Base interactions energy: -316.926 where: short stacking energy: -150.143 Base-Backbone interact. energy: -0.558 local terms energy: -143.509340 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -40.818 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -426.404917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.404917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.466035 (E_RNA) where: Base-Base interactions energy: -292.191 where: short stacking energy: -126.287 Base-Backbone interact. energy: -0.234 local terms energy: -134.041265 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -35.763 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: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -403.867019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.867019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.867019 (E_RNA) where: Base-Base interactions energy: -272.762 where: short stacking energy: -134.151 Base-Backbone interact. energy: -0.013 local terms energy: -131.091405 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 0.000 (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: 469 Temperature: 1.150000 Total energy: -395.985261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.985261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.094224 (E_RNA) where: Base-Base interactions energy: -285.617 where: short stacking energy: -115.713 Base-Backbone interact. energy: -0.868 local terms energy: -109.609467 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -34.324 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: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -337.518511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.518511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.777467 (E_RNA) where: Base-Base interactions energy: -225.393 where: short stacking energy: -100.370 Base-Backbone interact. energy: -0.270 local terms energy: -112.115038 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -26.316 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -358.589070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.589070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.996469 (E_RNA) where: Base-Base interactions energy: -239.986 where: short stacking energy: -105.908 Base-Backbone interact. energy: -0.572 local terms energy: -118.438362 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -30.764 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -271.924131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.924131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.063136 (E_RNA) where: Base-Base interactions energy: -165.153 where: short stacking energy: -81.087 Base-Backbone interact. energy: -0.357 local terms energy: -106.553201 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -17.432 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: 469 Temperature: 1.350000 Total energy: -281.477312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.477312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.591073 (E_RNA) where: Base-Base interactions energy: -181.914 where: short stacking energy: -84.630 Base-Backbone interact. energy: -0.628 local terms energy: -99.049560 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -11.226 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -451.624610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.624610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.628533 (E_RNA) where: Base-Base interactions energy: -303.370 where: short stacking energy: -141.637 Base-Backbone interact. energy: -1.041 local terms energy: -147.217523 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -39.131 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: 470 Temperature: 0.950000 Total energy: -431.527711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.527711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.534614 (E_RNA) where: Base-Base interactions energy: -296.239 where: short stacking energy: -127.532 Base-Backbone interact. energy: -0.293 local terms energy: -135.002454 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -39.833 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: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -445.944627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.944627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.944627 (E_RNA) where: Base-Base interactions energy: -307.345 where: short stacking energy: -125.074 Base-Backbone interact. energy: -0.738 local terms energy: -137.861353 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -439.501838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.501838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.550774 (E_RNA) where: Base-Base interactions energy: -303.357 where: short stacking energy: -132.105 Base-Backbone interact. energy: -0.305 local terms energy: -135.889329 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -40.284 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: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -400.089777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.089777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.129688 (E_RNA) where: Base-Base interactions energy: -261.197 where: short stacking energy: -119.970 Base-Backbone interact. energy: -0.494 local terms energy: -138.439033 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -38.541 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: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -391.091415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.091415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.232255 (E_RNA) where: Base-Base interactions energy: -251.787 where: short stacking energy: -119.069 Base-Backbone interact. energy: -1.012 local terms energy: -138.433636 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -37.594 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: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -334.956654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.956654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.034980 (E_RNA) where: Base-Base interactions energy: -226.811 where: short stacking energy: -101.914 Base-Backbone interact. energy: -0.828 local terms energy: -107.396348 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -25.007 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: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -342.052894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.052894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.349856 (E_RNA) where: Base-Base interactions energy: -218.212 where: short stacking energy: -102.125 Base-Backbone interact. energy: -0.375 local terms energy: -123.762442 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -27.867 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: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -265.318001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.318001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.336003 (E_RNA) where: Base-Base interactions energy: -163.250 where: short stacking energy: -77.660 Base-Backbone interact. energy: -0.215 local terms energy: -101.870967 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -12.603 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: 470 Temperature: 1.350000 Total energy: -288.770593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.770593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.556491 (E_RNA) where: Base-Base interactions energy: -195.849 where: short stacking energy: -96.535 Base-Backbone interact. energy: 0.866 local terms energy: -94.573520 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -19.452 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -447.147952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.147952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.147952 (E_RNA) where: Base-Base interactions energy: -305.740 where: short stacking energy: -133.092 Base-Backbone interact. energy: -0.008 local terms energy: -141.399735 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -41.205 Dist. restrs. and SS energy: 0.000 (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: 471 Temperature: 0.950000 Total energy: -451.579293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.579293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.589925 (E_RNA) where: Base-Base interactions energy: -305.197 where: short stacking energy: -129.835 Base-Backbone interact. energy: -0.730 local terms energy: -145.662872 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -37.257 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: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -425.069367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.069367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.368017 (E_RNA) where: Base-Base interactions energy: -293.860 where: short stacking energy: -129.159 Base-Backbone interact. energy: -0.694 local terms energy: -130.813566 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -38.930 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: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -414.526477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.526477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.711530 (E_RNA) where: Base-Base interactions energy: -283.113 where: short stacking energy: -136.652 Base-Backbone interact. energy: 2.985 local terms energy: -134.583628 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -39.778 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: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -428.141141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.141141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.186419 (E_RNA) where: Base-Base interactions energy: -292.219 where: short stacking energy: -127.446 Base-Backbone interact. energy: -0.632 local terms energy: -135.335119 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -38.682 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: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -385.101076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.101076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.215882 (E_RNA) where: Base-Base interactions energy: -264.426 where: short stacking energy: -118.625 Base-Backbone interact. energy: 1.016 local terms energy: -121.805560 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -33.062 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: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -368.480753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.480753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.510995 (E_RNA) where: Base-Base interactions energy: -247.559 where: short stacking energy: -115.745 Base-Backbone interact. energy: -0.395 local terms energy: -120.556650 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -30.105 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -281.223277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.223277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.331431 (E_RNA) where: Base-Base interactions energy: -178.829 where: short stacking energy: -95.504 Base-Backbone interact. energy: 0.256 local terms energy: -102.758886 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -18.359 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: 471 Temperature: 1.300000 Total energy: -276.491715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.491715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.263400 (E_RNA) where: Base-Base interactions energy: -171.227 where: short stacking energy: -90.008 Base-Backbone interact. energy: -0.090 local terms energy: -105.946163 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -20.392 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -244.200815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.200815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.476967 (E_RNA) where: Base-Base interactions energy: -150.752 where: short stacking energy: -84.015 Base-Backbone interact. energy: -1.167 local terms energy: -92.557966 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -14.132 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -457.465528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.465528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.517625 (E_RNA) where: Base-Base interactions energy: -316.302 where: short stacking energy: -134.396 Base-Backbone interact. energy: -0.487 local terms energy: -140.728776 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -428.310421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.310421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.440468 (E_RNA) where: Base-Base interactions energy: -290.671 where: short stacking energy: -145.599 Base-Backbone interact. energy: -0.256 local terms energy: -137.513733 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -434.636115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.636115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.533599 (E_RNA) where: Base-Base interactions energy: -314.297 where: short stacking energy: -124.901 Base-Backbone interact. energy: -0.483 local terms energy: -121.753994 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -40.737 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -411.154443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.154443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.164655 (E_RNA) where: Base-Base interactions energy: -274.170 where: short stacking energy: -118.446 Base-Backbone interact. energy: -0.129 local terms energy: -136.865923 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -437.889462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.889462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.957675 (E_RNA) where: Base-Base interactions energy: -296.608 where: short stacking energy: -142.727 Base-Backbone interact. energy: -0.047 local terms energy: -141.303154 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -378.344735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.344735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.344735 (E_RNA) where: Base-Base interactions energy: -259.505 where: short stacking energy: -115.599 Base-Backbone interact. energy: -1.321 local terms energy: -117.518893 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -18.884 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: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -373.704969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.704969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.727183 (E_RNA) where: Base-Base interactions energy: -259.869 where: short stacking energy: -119.091 Base-Backbone interact. energy: 0.344 local terms energy: -114.202953 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -31.944 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: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -257.803780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.803780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.006046 (E_RNA) where: Base-Base interactions energy: -162.801 where: short stacking energy: -87.974 Base-Backbone interact. energy: -0.598 local terms energy: -94.606957 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -14.515 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -288.233214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.233214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.420519 (E_RNA) where: Base-Base interactions energy: -202.985 where: short stacking energy: -102.873 Base-Backbone interact. energy: -0.335 local terms energy: -85.100711 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -14.369 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -17.917 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -249.909552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.909552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.990530 (E_RNA) where: Base-Base interactions energy: -143.857 where: short stacking energy: -71.082 Base-Backbone interact. energy: -0.308 local terms energy: -105.825376 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -11.519 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: 473 Temperature: 0.900000 Total energy: -466.031838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.031838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.202016 (E_RNA) where: Base-Base interactions energy: -330.971 where: short stacking energy: -139.879 Base-Backbone interact. energy: -0.366 local terms energy: -134.864848 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -447.644127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.644127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.881477 (E_RNA) where: Base-Base interactions energy: -323.617 where: short stacking energy: -135.564 Base-Backbone interact. energy: -0.478 local terms energy: -125.786270 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -432.703126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.703126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.818145 (E_RNA) where: Base-Base interactions energy: -297.582 where: short stacking energy: -137.732 Base-Backbone interact. energy: -0.176 local terms energy: -135.060560 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -36.053 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: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -418.716796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.716796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.865348 (E_RNA) where: Base-Base interactions energy: -281.453 where: short stacking energy: -136.785 Base-Backbone interact. energy: -1.289 local terms energy: -136.122664 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -36.593 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: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -409.240070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.240070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.477694 (E_RNA) where: Base-Base interactions energy: -281.044 where: short stacking energy: -126.113 Base-Backbone interact. energy: -0.970 local terms energy: -127.464259 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -31.341 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -405.844852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.844852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.095500 (E_RNA) where: Base-Base interactions energy: -271.299 where: short stacking energy: -134.609 Base-Backbone interact. energy: -0.013 local terms energy: -134.784347 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -39.768 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: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -354.922297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.922297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.042295 (E_RNA) where: Base-Base interactions energy: -235.449 where: short stacking energy: -112.605 Base-Backbone interact. energy: -0.052 local terms energy: -119.541440 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -29.207 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -268.533949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.533949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.587855 (E_RNA) where: Base-Base interactions energy: -174.276 where: short stacking energy: -74.640 Base-Backbone interact. energy: -0.168 local terms energy: -94.143830 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -17.946 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: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -238.539391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.539391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.585120 (E_RNA) where: Base-Base interactions energy: -154.062 where: short stacking energy: -70.906 Base-Backbone interact. energy: -0.505 local terms energy: -84.017504 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -2.748 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -252.355846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.355846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.389168 (E_RNA) where: Base-Base interactions energy: -158.455 where: short stacking energy: -87.510 Base-Backbone interact. energy: -0.207 local terms energy: -93.727471 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -15.618 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: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -454.203880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.203880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.666396 (E_RNA) where: Base-Base interactions energy: -315.693 where: short stacking energy: -135.962 Base-Backbone interact. energy: -0.300 local terms energy: -138.673710 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -41.878 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -451.746721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.746721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.915276 (E_RNA) where: Base-Base interactions energy: -312.088 where: short stacking energy: -133.089 Base-Backbone interact. energy: 1.239 local terms energy: -141.066778 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -35.703 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: 3, replica: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -432.486369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.486369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.488212 (E_RNA) where: Base-Base interactions energy: -298.516 where: short stacking energy: -135.438 Base-Backbone interact. energy: -0.605 local terms energy: -133.366533 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -40.079 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: 474 Temperature: 1.050000 Total energy: -430.540041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.540041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.553910 (E_RNA) where: Base-Base interactions energy: -297.236 where: short stacking energy: -134.108 Base-Backbone interact. energy: -0.398 local terms energy: -132.919762 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -39.526 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: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -390.517399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.517399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.525973 (E_RNA) where: Base-Base interactions energy: -268.122 where: short stacking energy: -124.070 Base-Backbone interact. energy: -0.172 local terms energy: -122.231201 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -33.987 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: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -404.498319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.498319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.764811 (E_RNA) where: Base-Base interactions energy: -265.757 where: short stacking energy: -122.692 Base-Backbone interact. energy: -0.017 local terms energy: -138.990705 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -43.360 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: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -356.704871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.704871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.704871 (E_RNA) where: Base-Base interactions energy: -243.023 where: short stacking energy: -115.934 Base-Backbone interact. energy: -0.385 local terms energy: -113.297061 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -26.880 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: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -279.147990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.147990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.147990 (E_RNA) where: Base-Base interactions energy: -176.361 where: short stacking energy: -98.253 Base-Backbone interact. energy: 3.451 local terms energy: -106.237634 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -22.167 Dist. restrs. and SS energy: 0.000 (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: 474 Temperature: 1.300000 Total energy: -240.202423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.202423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.202423 (E_RNA) where: Base-Base interactions energy: -146.688 where: short stacking energy: -61.824 Base-Backbone interact. energy: -0.848 local terms energy: -92.665917 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -7.609 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -257.623367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.623367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.625259 (E_RNA) where: Base-Base interactions energy: -165.645 where: short stacking energy: -77.455 Base-Backbone interact. energy: -1.652 local terms energy: -90.328197 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -14.281 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -12.341 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: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -462.705806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.705806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.511082 (E_RNA) where: Base-Base interactions energy: -319.526 where: short stacking energy: -137.374 Base-Backbone interact. energy: -0.174 local terms energy: -144.811047 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -456.541210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.541210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.102521 (E_RNA) where: Base-Base interactions energy: -304.585 where: short stacking energy: -127.997 Base-Backbone interact. energy: -0.677 local terms energy: -151.841130 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -41.244 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: 3, replica: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -433.091073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.091073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.116295 (E_RNA) where: Base-Base interactions energy: -294.389 where: short stacking energy: -144.013 Base-Backbone interact. energy: -0.019 local terms energy: -138.708540 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -42.855 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: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -404.434711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.434711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.482301 (E_RNA) where: Base-Base interactions energy: -276.183 where: short stacking energy: -126.205 Base-Backbone interact. energy: -0.057 local terms energy: -128.241703 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -395.485889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.485889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.611773 (E_RNA) where: Base-Base interactions energy: -263.618 where: short stacking energy: -119.669 Base-Backbone interact. energy: -0.388 local terms energy: -131.605708 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -29.747 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: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -399.810735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.810735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.263535 (E_RNA) where: Base-Base interactions energy: -266.546 where: short stacking energy: -133.751 Base-Backbone interact. energy: -0.097 local terms energy: -133.620807 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -40.859 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -365.428326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.428326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.704252 (E_RNA) where: Base-Base interactions energy: -237.794 where: short stacking energy: -106.388 Base-Backbone interact. energy: 0.218 local terms energy: -128.128301 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -30.263 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -339.459149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.459149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.563820 (E_RNA) where: Base-Base interactions energy: -228.312 where: short stacking energy: -97.889 Base-Backbone interact. energy: -1.845 local terms energy: -109.406216 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -24.105 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -241.292528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.292528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.408518 (E_RNA) where: Base-Base interactions energy: -152.585 where: short stacking energy: -71.856 Base-Backbone interact. energy: -1.309 local terms energy: -87.514398 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -7.674 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -253.653302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.653302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.738970 (E_RNA) where: Base-Base interactions energy: -153.958 where: short stacking energy: -80.657 Base-Backbone interact. energy: -0.252 local terms energy: -99.528851 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -17.066 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -467.635256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.635256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.660887 (E_RNA) where: Base-Base interactions energy: -322.444 where: short stacking energy: -144.531 Base-Backbone interact. energy: -0.006 local terms energy: -147.211161 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -44.545 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -447.194924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.194924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.282017 (E_RNA) where: Base-Base interactions energy: -312.871 where: short stacking energy: -131.732 Base-Backbone interact. energy: -0.660 local terms energy: -133.751543 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -35.511 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -442.308745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.308745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.308745 (E_RNA) where: Base-Base interactions energy: -297.394 where: short stacking energy: -140.215 Base-Backbone interact. energy: -0.413 local terms energy: -144.501480 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -42.091 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: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -406.983142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.983142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.035422 (E_RNA) where: Base-Base interactions energy: -267.666 where: short stacking energy: -124.813 Base-Backbone interact. energy: 0.623 local terms energy: -139.993177 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -34.264 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -409.540005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.540005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.612641 (E_RNA) where: Base-Base interactions energy: -271.367 where: short stacking energy: -136.161 Base-Backbone interact. energy: -0.390 local terms energy: -137.855894 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -39.015 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: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -371.860787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.860787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.933302 (E_RNA) where: Base-Base interactions energy: -249.792 where: short stacking energy: -115.603 Base-Backbone interact. energy: -0.586 local terms energy: -121.554908 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -27.640 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: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -376.532103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.532103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.590211 (E_RNA) where: Base-Base interactions energy: -257.019 where: short stacking energy: -120.034 Base-Backbone interact. energy: -0.090 local terms energy: -119.481161 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -32.368 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: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -347.790622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.790622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.790622 (E_RNA) where: Base-Base interactions energy: -226.314 where: short stacking energy: -101.587 Base-Backbone interact. energy: 2.343 local terms energy: -123.820249 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -24.724 Dist. restrs. and SS energy: 0.000 (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: 476 Temperature: 1.300000 Total energy: -273.470423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.470423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.483048 (E_RNA) where: Base-Base interactions energy: -174.414 where: short stacking energy: -84.790 Base-Backbone interact. energy: 0.274 local terms energy: -99.343276 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -18.329 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -253.467882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.467882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.654369 (E_RNA) where: Base-Base interactions energy: -156.398 where: short stacking energy: -79.050 Base-Backbone interact. energy: -0.312 local terms energy: -96.943554 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -15.981 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: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -464.065902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.065902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.456469 (E_RNA) where: Base-Base interactions energy: -323.939 where: short stacking energy: -139.242 Base-Backbone interact. energy: -0.048 local terms energy: -140.469583 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -44.019 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: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -462.689253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.689253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.721192 (E_RNA) where: Base-Base interactions energy: -317.573 where: short stacking energy: -135.443 Base-Backbone interact. energy: -0.869 local terms energy: -144.279284 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -36.965 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: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -438.420433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.420433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.520027 (E_RNA) where: Base-Base interactions energy: -299.967 where: short stacking energy: -143.145 Base-Backbone interact. energy: -0.564 local terms energy: -137.989557 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -42.234 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: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -432.209615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.209615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.339437 (E_RNA) where: Base-Base interactions energy: -308.398 where: short stacking energy: -135.329 Base-Backbone interact. energy: -0.194 local terms energy: -123.747424 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -384.075589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.075589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.135021 (E_RNA) where: Base-Base interactions energy: -253.407 where: short stacking energy: -117.485 Base-Backbone interact. energy: -0.037 local terms energy: -130.691329 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -34.259 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: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -353.311036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.311036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.348442 (E_RNA) where: Base-Base interactions energy: -232.841 where: short stacking energy: -112.570 Base-Backbone interact. energy: -0.056 local terms energy: -120.451874 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -24.828 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: 477 Temperature: 1.200000 Total energy: -368.044200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.044200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.076262 (E_RNA) where: Base-Base interactions energy: -252.411 where: short stacking energy: -119.134 Base-Backbone interact. energy: -0.016 local terms energy: -115.649693 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -34.057 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -319.038863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.038863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.244328 (E_RNA) where: Base-Base interactions energy: -197.591 where: short stacking energy: -100.071 Base-Backbone interact. energy: -0.607 local terms energy: -121.046243 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -25.600 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -249.385138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.385138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.449568 (E_RNA) where: Base-Base interactions energy: -164.276 where: short stacking energy: -89.257 Base-Backbone interact. energy: -0.467 local terms energy: -84.706207 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -11.826 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -240.149647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.149647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.220163 (E_RNA) where: Base-Base interactions energy: -147.124 where: short stacking energy: -68.704 Base-Backbone interact. energy: 0.157 local terms energy: -93.252999 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -13.136 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -13.296 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -455.588252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.588252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.798989 (E_RNA) where: Base-Base interactions energy: -317.324 where: short stacking energy: -138.078 Base-Backbone interact. energy: 0.285 local terms energy: -138.759355 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -44.207 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -444.492209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.492209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.594486 (E_RNA) where: Base-Base interactions energy: -312.358 where: short stacking energy: -139.411 Base-Backbone interact. energy: 0.067 local terms energy: -132.302951 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -36.283 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: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -437.442564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.442564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.451560 (E_RNA) where: Base-Base interactions energy: -303.671 where: short stacking energy: -142.543 Base-Backbone interact. energy: -0.132 local terms energy: -133.648468 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -37.307 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: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -424.519895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.519895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.558498 (E_RNA) where: Base-Base interactions energy: -295.469 where: short stacking energy: -148.611 Base-Backbone interact. energy: 0.207 local terms energy: -129.296667 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -359.377706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.377706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.971841 (E_RNA) where: Base-Base interactions energy: -233.200 where: short stacking energy: -116.137 Base-Backbone interact. energy: -0.463 local terms energy: -126.308982 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -33.934 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -374.758276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.758276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.828987 (E_RNA) where: Base-Base interactions energy: -252.649 where: short stacking energy: -116.055 Base-Backbone interact. energy: -0.411 local terms energy: -121.768191 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -29.033 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -374.619576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.619576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.625068 (E_RNA) where: Base-Base interactions energy: -246.174 where: short stacking energy: -120.226 Base-Backbone interact. energy: -0.402 local terms energy: -128.048705 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -37.108 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: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -332.567620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.567620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.582620 (E_RNA) where: Base-Base interactions energy: -223.778 where: short stacking energy: -112.105 Base-Backbone interact. energy: 0.028 local terms energy: -108.832430 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -25.819 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: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -248.121644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.121644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.343395 (E_RNA) where: Base-Base interactions energy: -150.512 where: short stacking energy: -70.002 Base-Backbone interact. energy: -0.317 local terms energy: -97.514471 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -12.386 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: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -256.759351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.759351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.792461 (E_RNA) where: Base-Base interactions energy: -160.650 where: short stacking energy: -73.770 Base-Backbone interact. energy: -0.374 local terms energy: -95.767865 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -10.362 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: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -448.809140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.809140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.833334 (E_RNA) where: Base-Base interactions energy: -303.574 where: short stacking energy: -137.056 Base-Backbone interact. energy: -0.029 local terms energy: -145.230666 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -429.661681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.661681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.685598 (E_RNA) where: Base-Base interactions energy: -296.118 where: short stacking energy: -126.781 Base-Backbone interact. energy: -0.381 local terms energy: -133.186243 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -35.401 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: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -450.891248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.891248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.893132 (E_RNA) where: Base-Base interactions energy: -303.512 where: short stacking energy: -128.649 Base-Backbone interact. energy: 0.406 local terms energy: -147.787362 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -37.362 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: 479 Temperature: 1.050000 Total energy: -425.342419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.342419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.369642 (E_RNA) where: Base-Base interactions energy: -274.315 where: short stacking energy: -125.333 Base-Backbone interact. energy: -0.073 local terms energy: -150.982469 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -39.889 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: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -369.236142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.236142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.455065 (E_RNA) where: Base-Base interactions energy: -246.940 where: short stacking energy: -117.641 Base-Backbone interact. energy: -0.540 local terms energy: -121.974910 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -35.841 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: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -388.362334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.362334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.362334 (E_RNA) where: Base-Base interactions energy: -259.139 where: short stacking energy: -120.760 Base-Backbone interact. energy: -0.957 local terms energy: -128.266660 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -38.639 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: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -346.165766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.165766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.185987 (E_RNA) where: Base-Base interactions energy: -229.456 where: short stacking energy: -110.082 Base-Backbone interact. energy: -0.088 local terms energy: -116.641352 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -28.890 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -314.620720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.620720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.784536 (E_RNA) where: Base-Base interactions energy: -201.181 where: short stacking energy: -79.641 Base-Backbone interact. energy: -0.360 local terms energy: -113.243489 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -20.860 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: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -257.864336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.864336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.896212 (E_RNA) where: Base-Base interactions energy: -161.624 where: short stacking energy: -86.834 Base-Backbone interact. energy: -0.847 local terms energy: -95.424929 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -13.420 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -255.186553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.186553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.281401 (E_RNA) where: Base-Base interactions energy: -162.289 where: short stacking energy: -90.019 Base-Backbone interact. energy: -1.025 local terms energy: -91.967186 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -17.147 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: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -458.459937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.459937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.627921 (E_RNA) where: Base-Base interactions energy: -316.407 where: short stacking energy: -154.769 Base-Backbone interact. energy: -0.535 local terms energy: -141.685070 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -452.680485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.680485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.840733 (E_RNA) where: Base-Base interactions energy: -311.336 where: short stacking energy: -136.962 Base-Backbone interact. energy: -1.001 local terms energy: -140.504047 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -39.021 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: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -433.444951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.444951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.548921 (E_RNA) where: Base-Base interactions energy: -290.024 where: short stacking energy: -133.925 Base-Backbone interact. energy: 0.043 local terms energy: -143.568405 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -42.140 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -437.352496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.352496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.422055 (E_RNA) where: Base-Base interactions energy: -307.144 where: short stacking energy: -131.142 Base-Backbone interact. energy: -0.109 local terms energy: -130.169183 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -33.517 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: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -399.650232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.650232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.664944 (E_RNA) where: Base-Base interactions energy: -266.984 where: short stacking energy: -117.795 Base-Backbone interact. energy: -0.484 local terms energy: -132.196288 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -34.941 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -382.741177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.741177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.746772 (E_RNA) where: Base-Base interactions energy: -254.021 where: short stacking energy: -122.720 Base-Backbone interact. energy: 0.157 local terms energy: -128.883025 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -33.069 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: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -350.855929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.855929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.913125 (E_RNA) where: Base-Base interactions energy: -235.407 where: short stacking energy: -108.155 Base-Backbone interact. energy: -0.357 local terms energy: -115.149091 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -28.040 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: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -307.262945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.262945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.617977 (E_RNA) where: Base-Base interactions energy: -208.065 where: short stacking energy: -91.715 Base-Backbone interact. energy: -0.283 local terms energy: -99.269605 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -15.586 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -287.700252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.700252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.919824 (E_RNA) where: Base-Base interactions energy: -181.016 where: short stacking energy: -93.556 Base-Backbone interact. energy: -0.899 local terms energy: -106.004925 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -17.677 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -273.179415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.179415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.179415 (E_RNA) where: Base-Base interactions energy: -171.622 where: short stacking energy: -84.646 Base-Backbone interact. energy: -0.651 local terms energy: -100.906045 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -15.836 Dist. restrs. and SS energy: 0.000 (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: 481 Temperature: 0.900000 Total energy: -462.588361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.588361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.608333 (E_RNA) where: Base-Base interactions energy: -311.081 where: short stacking energy: -147.652 Base-Backbone interact. energy: -0.480 local terms energy: -151.046996 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -41.144 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -451.952362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.952362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.958989 (E_RNA) where: Base-Base interactions energy: -302.453 where: short stacking energy: -145.012 Base-Backbone interact. energy: -0.133 local terms energy: -149.373303 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -42.266 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: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -427.937476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.937476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.937476 (E_RNA) where: Base-Base interactions energy: -289.209 where: short stacking energy: -136.461 Base-Backbone interact. energy: -0.156 local terms energy: -138.572112 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: 0.000 (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: 481 Temperature: 1.050000 Total energy: -435.238904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.238904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.340480 (E_RNA) where: Base-Base interactions energy: -296.659 where: short stacking energy: -131.918 Base-Backbone interact. energy: -0.547 local terms energy: -138.135307 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -358.517351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.517351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.651937 (E_RNA) where: Base-Base interactions energy: -237.582 where: short stacking energy: -108.362 Base-Backbone interact. energy: -0.735 local terms energy: -120.334780 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -25.947 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -367.907280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.907280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.406189 (E_RNA) where: Base-Base interactions energy: -249.211 where: short stacking energy: -116.159 Base-Backbone interact. energy: -0.134 local terms energy: -120.060767 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 1.499 (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: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -339.220600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.220600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.321115 (E_RNA) where: Base-Base interactions energy: -230.101 where: short stacking energy: -102.596 Base-Backbone interact. energy: -0.565 local terms energy: -108.655314 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -21.962 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -300.314502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.314502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.391801 (E_RNA) where: Base-Base interactions energy: -197.629 where: short stacking energy: -89.880 Base-Backbone interact. energy: -0.356 local terms energy: -102.407201 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -23.397 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: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -319.510956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.510956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.710830 (E_RNA) where: Base-Base interactions energy: -214.818 where: short stacking energy: -97.916 Base-Backbone interact. energy: -0.348 local terms energy: -104.545104 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -23.896 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -292.278435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.278435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.307993 (E_RNA) where: Base-Base interactions energy: -199.243 where: short stacking energy: -95.219 Base-Backbone interact. energy: -0.973 local terms energy: -92.091869 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -4.290 tors. eta vs tors. theta energy: -20.953 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: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -466.104244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.104244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.173752 (E_RNA) where: Base-Base interactions energy: -319.867 where: short stacking energy: -141.494 Base-Backbone interact. energy: -0.573 local terms energy: -145.733191 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -44.125 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: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -449.672142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.672142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.987638 (E_RNA) where: Base-Base interactions energy: -316.717 where: short stacking energy: -129.112 Base-Backbone interact. energy: -0.439 local terms energy: -132.831378 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -34.904 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: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -434.041586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.041586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.971612 (E_RNA) where: Base-Base interactions energy: -306.754 where: short stacking energy: -133.677 Base-Backbone interact. energy: -0.211 local terms energy: -129.007356 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -42.147 Dist. restrs. and SS energy: 1.930 (S_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: 482 Temperature: 1.050000 Total energy: -418.382257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.382257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.523742 (E_RNA) where: Base-Base interactions energy: -293.803 where: short stacking energy: -127.821 Base-Backbone interact. energy: -0.435 local terms energy: -124.285374 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -31.228 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -396.921443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.921443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.952708 (E_RNA) where: Base-Base interactions energy: -271.988 where: short stacking energy: -124.600 Base-Backbone interact. energy: 0.338 local terms energy: -125.303211 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -30.817 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -379.580107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.580107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.641149 (E_RNA) where: Base-Base interactions energy: -258.413 where: short stacking energy: -131.541 Base-Backbone interact. energy: -0.138 local terms energy: -121.090416 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -37.226 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: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -325.596377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.596377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.639757 (E_RNA) where: Base-Base interactions energy: -214.682 where: short stacking energy: -103.440 Base-Backbone interact. energy: 0.690 local terms energy: -111.647631 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -26.263 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: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -319.514804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.514804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.569795 (E_RNA) where: Base-Base interactions energy: -217.158 where: short stacking energy: -87.741 Base-Backbone interact. energy: -1.502 local terms energy: -100.909689 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -24.895 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -286.048489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.048489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.055476 (E_RNA) where: Base-Base interactions energy: -190.195 where: short stacking energy: -92.767 Base-Backbone interact. energy: -0.281 local terms energy: -95.579601 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -18.735 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: 482 Temperature: 1.350000 Total energy: -295.585666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.585666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.789131 (E_RNA) where: Base-Base interactions energy: -178.738 where: short stacking energy: -91.234 Base-Backbone interact. energy: -0.111 local terms energy: -116.940345 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -24.029 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -458.094572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.094572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.110983 (E_RNA) where: Base-Base interactions energy: -314.639 where: short stacking energy: -143.924 Base-Backbone interact. energy: -0.451 local terms energy: -143.021206 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -41.715 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -442.424344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.424344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.437047 (E_RNA) where: Base-Base interactions energy: -304.297 where: short stacking energy: -132.312 Base-Backbone interact. energy: -0.463 local terms energy: -137.676573 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -433.679178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.679178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.194347 (E_RNA) where: Base-Base interactions energy: -288.870 where: short stacking energy: -129.039 Base-Backbone interact. energy: -0.367 local terms energy: -144.957618 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -38.491 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: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -422.519908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.519908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.559832 (E_RNA) where: Base-Base interactions energy: -289.977 where: short stacking energy: -117.933 Base-Backbone interact. energy: 1.101 local terms energy: -133.684007 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -36.193 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: 6 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -428.061821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.061821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.330807 (E_RNA) where: Base-Base interactions energy: -289.936 where: short stacking energy: -124.487 Base-Backbone interact. energy: -0.141 local terms energy: -138.254109 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -326.498231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.498231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.700733 (E_RNA) where: Base-Base interactions energy: -207.351 where: short stacking energy: -108.850 Base-Backbone interact. energy: -0.094 local terms energy: -119.256202 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -22.006 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -387.404367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.404367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.055817 (E_RNA) where: Base-Base interactions energy: -255.531 where: short stacking energy: -114.811 Base-Backbone interact. energy: -0.940 local terms energy: -131.584664 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -36.782 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: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -310.144926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.144926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.165839 (E_RNA) where: Base-Base interactions energy: -215.983 where: short stacking energy: -91.601 Base-Backbone interact. energy: -1.273 local terms energy: -92.910406 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -4.931 tors. eta vs tors. theta energy: -17.310 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: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -268.023569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.023569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.063521 (E_RNA) where: Base-Base interactions energy: -174.623 where: short stacking energy: -79.081 Base-Backbone interact. energy: -0.451 local terms energy: -92.989796 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -7.082 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: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -256.182612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.182612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.461986 (E_RNA) where: Base-Base interactions energy: -167.002 where: short stacking energy: -68.986 Base-Backbone interact. energy: 0.045 local terms energy: -89.505019 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -6.829 tors. eta vs tors. theta energy: -12.884 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -453.977649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.977649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.049338 (E_RNA) where: Base-Base interactions energy: -308.227 where: short stacking energy: -152.189 Base-Backbone interact. energy: -0.765 local terms energy: -145.057830 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -41.789 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -446.514237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.514237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.649212 (E_RNA) where: Base-Base interactions energy: -311.919 where: short stacking energy: -140.739 Base-Backbone interact. energy: -0.033 local terms energy: -134.696519 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -427.026609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.026609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.026609 (E_RNA) where: Base-Base interactions energy: -306.048 where: short stacking energy: -123.868 Base-Backbone interact. energy: -0.106 local terms energy: -120.872676 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -31.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -441.096088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.096088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.096088 (E_RNA) where: Base-Base interactions energy: -299.803 where: short stacking energy: -138.666 Base-Backbone interact. energy: -0.162 local terms energy: -141.131358 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 0.000 (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: 484 Temperature: 1.100000 Total energy: -416.243169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.243169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.272092 (E_RNA) where: Base-Base interactions energy: -284.115 where: short stacking energy: -119.640 Base-Backbone interact. energy: -0.008 local terms energy: -132.149017 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -34.723 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: 10 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -357.967796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.967796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.078008 (E_RNA) where: Base-Base interactions energy: -234.510 where: short stacking energy: -110.157 Base-Backbone interact. energy: -0.068 local terms energy: -123.500915 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -28.033 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: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -415.373606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.373606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.532516 (E_RNA) where: Base-Base interactions energy: -284.770 where: short stacking energy: -123.946 Base-Backbone interact. energy: -0.174 local terms energy: -130.588672 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -37.493 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: 484 Temperature: 1.250000 Total energy: -276.673357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.673357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.054175 (E_RNA) where: Base-Base interactions energy: -168.850 where: short stacking energy: -86.033 Base-Backbone interact. energy: -0.089 local terms energy: -108.115718 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -21.413 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -256.482380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.482380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.577390 (E_RNA) where: Base-Base interactions energy: -156.215 where: short stacking energy: -91.125 Base-Backbone interact. energy: -1.106 local terms energy: -99.256367 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -19.132 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: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -245.173606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.173606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.227671 (E_RNA) where: Base-Base interactions energy: -156.684 where: short stacking energy: -77.795 Base-Backbone interact. energy: 1.624 local terms energy: -90.168277 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -10.185 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: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -447.063336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.063336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.107388 (E_RNA) where: Base-Base interactions energy: -296.135 where: short stacking energy: -136.121 Base-Backbone interact. energy: -1.353 local terms energy: -149.619205 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -444.730049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.730049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.742216 (E_RNA) where: Base-Base interactions energy: -301.638 where: short stacking energy: -129.413 Base-Backbone interact. energy: -0.435 local terms energy: -142.669217 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -40.552 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: 485 Temperature: 1.000000 Total energy: -438.556155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.556155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.668119 (E_RNA) where: Base-Base interactions energy: -304.660 where: short stacking energy: -132.859 Base-Backbone interact. energy: -0.166 local terms energy: -133.842536 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -33.453 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: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -432.165826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.165826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.282201 (E_RNA) where: Base-Base interactions energy: -299.901 where: short stacking energy: -135.558 Base-Backbone interact. energy: -0.030 local terms energy: -132.350516 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -37.140 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: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -411.938624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.938624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.085104 (E_RNA) where: Base-Base interactions energy: -287.212 where: short stacking energy: -122.532 Base-Backbone interact. energy: -1.133 local terms energy: -123.740417 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -32.832 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: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -415.948025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.948025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.005769 (E_RNA) where: Base-Base interactions energy: -276.877 where: short stacking energy: -126.752 Base-Backbone interact. energy: -0.057 local terms energy: -139.071298 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -352.565873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.565873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.607802 (E_RNA) where: Base-Base interactions energy: -237.389 where: short stacking energy: -105.037 Base-Backbone interact. energy: -0.099 local terms energy: -115.119373 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -27.004 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -273.070665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.070665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.280110 (E_RNA) where: Base-Base interactions energy: -171.106 where: short stacking energy: -90.709 Base-Backbone interact. energy: -0.506 local terms energy: -101.668635 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -16.653 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -252.492347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.492347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.573510 (E_RNA) where: Base-Base interactions energy: -151.840 where: short stacking energy: -81.366 Base-Backbone interact. energy: -0.498 local terms energy: -100.236112 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -17.535 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: 485 Temperature: 1.350000 Total energy: -239.931402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.931402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.048447 (E_RNA) where: Base-Base interactions energy: -150.752 where: short stacking energy: -80.453 Base-Backbone interact. energy: -1.034 local terms energy: -88.261837 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -5.481 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: 486 Temperature: 0.900000 Total energy: -449.083949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.083949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.086811 (E_RNA) where: Base-Base interactions energy: -303.322 where: short stacking energy: -124.726 Base-Backbone interact. energy: -0.513 local terms energy: -145.251387 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -28.860 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -457.982334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.982334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.204256 (E_RNA) where: Base-Base interactions energy: -315.745 where: short stacking energy: -146.012 Base-Backbone interact. energy: -1.553 local terms energy: -140.906242 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -42.913 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -452.682014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.682014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.808384 (E_RNA) where: Base-Base interactions energy: -312.828 where: short stacking energy: -137.435 Base-Backbone interact. energy: -0.157 local terms energy: -139.822589 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -44.468 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -414.675504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.675504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.708265 (E_RNA) where: Base-Base interactions energy: -289.262 where: short stacking energy: -126.318 Base-Backbone interact. energy: -0.113 local terms energy: -125.333628 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -38.267 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: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -424.076758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.076758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.185780 (E_RNA) where: Base-Base interactions energy: -288.849 where: short stacking energy: -132.494 Base-Backbone interact. energy: -0.164 local terms energy: -135.172917 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -36.640 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: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -422.845458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.845458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.919971 (E_RNA) where: Base-Base interactions energy: -296.593 where: short stacking energy: -127.043 Base-Backbone interact. energy: -0.383 local terms energy: -125.944183 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -36.087 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: 486 Temperature: 1.200000 Total energy: -297.192026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.192026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.276545 (E_RNA) where: Base-Base interactions energy: -182.644 where: short stacking energy: -97.736 Base-Backbone interact. energy: -0.274 local terms energy: -114.358950 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -22.073 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: 486 Temperature: 1.250000 Total energy: -263.849649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.849649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.898083 (E_RNA) where: Base-Base interactions energy: -167.170 where: short stacking energy: -77.811 Base-Backbone interact. energy: -0.225 local terms energy: -96.503136 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -10.269 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: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -226.297384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.297384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.325746 (E_RNA) where: Base-Base interactions energy: -136.760 where: short stacking energy: -62.422 Base-Backbone interact. energy: 0.905 local terms energy: -90.470050 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -6.784 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: 486 Temperature: 1.350000 Total energy: -231.946217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.946217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.244516 (E_RNA) where: Base-Base interactions energy: -140.909 where: short stacking energy: -70.219 Base-Backbone interact. energy: -0.735 local terms energy: -90.600841 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -11.177 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: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -448.584051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.584051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.841905 (E_RNA) where: Base-Base interactions energy: -299.780 where: short stacking energy: -141.918 Base-Backbone interact. energy: -0.663 local terms energy: -148.398912 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -444.766656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.766656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.794952 (E_RNA) where: Base-Base interactions energy: -308.745 where: short stacking energy: -140.952 Base-Backbone interact. energy: 1.788 local terms energy: -137.837709 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -446.271469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.271469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.529777 (E_RNA) where: Base-Base interactions energy: -292.684 where: short stacking energy: -145.095 Base-Backbone interact. energy: -0.099 local terms energy: -153.746589 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -45.628 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -431.474700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.474700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.575385 (E_RNA) where: Base-Base interactions energy: -299.470 where: short stacking energy: -136.507 Base-Backbone interact. energy: -0.660 local terms energy: -131.446206 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -419.295386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.295386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.297300 (E_RNA) where: Base-Base interactions energy: -279.331 where: short stacking energy: -129.002 Base-Backbone interact. energy: -0.046 local terms energy: -139.919655 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -36.828 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: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -401.345948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.345948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.345948 (E_RNA) where: Base-Base interactions energy: -267.122 where: short stacking energy: -112.447 Base-Backbone interact. energy: -0.312 local terms energy: -133.911765 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -35.546 Dist. restrs. and SS energy: 0.000 (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: 487 Temperature: 1.200000 Total energy: -305.273693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.273693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.418851 (E_RNA) where: Base-Base interactions energy: -197.315 where: short stacking energy: -85.240 Base-Backbone interact. energy: -1.729 local terms energy: -106.374528 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -15.688 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -252.993345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.993345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.053333 (E_RNA) where: Base-Base interactions energy: -143.127 where: short stacking energy: -78.709 Base-Backbone interact. energy: -0.563 local terms energy: -109.362977 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -14.009 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: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -284.600469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.600469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.623964 (E_RNA) where: Base-Base interactions energy: -168.055 where: short stacking energy: -78.197 Base-Backbone interact. energy: -0.178 local terms energy: -116.391389 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -15.998 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: 10, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -236.226693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.226693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.251845 (E_RNA) where: Base-Base interactions energy: -144.239 where: short stacking energy: -69.786 Base-Backbone interact. energy: -0.697 local terms energy: -91.316488 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -10.370 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: 488 Temperature: 0.900000 Total energy: -453.464504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.464504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.464504 (E_RNA) where: Base-Base interactions energy: -311.093 where: short stacking energy: -137.179 Base-Backbone interact. energy: -0.474 local terms energy: -141.897823 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -40.944 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: 2, replica: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -445.969761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.969761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.056990 (E_RNA) where: Base-Base interactions energy: -302.596 where: short stacking energy: -132.379 Base-Backbone interact. energy: -0.481 local terms energy: -142.979563 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -37.475 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -447.589994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.589994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.705381 (E_RNA) where: Base-Base interactions energy: -308.742 where: short stacking energy: -146.361 Base-Backbone interact. energy: 0.306 local terms energy: -139.270028 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -41.456 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -431.675100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.675100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.704992 (E_RNA) where: Base-Base interactions energy: -297.000 where: short stacking energy: -131.830 Base-Backbone interact. energy: -0.193 local terms energy: -134.512091 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -42.882 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: 488 Temperature: 1.100000 Total energy: -411.185804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.185804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.197357 (E_RNA) where: Base-Base interactions energy: -273.808 where: short stacking energy: -116.241 Base-Backbone interact. energy: -0.805 local terms energy: -136.584264 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -35.343 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: 6, replica: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -333.170794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.170794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.499229 (E_RNA) where: Base-Base interactions energy: -207.164 where: short stacking energy: -106.701 Base-Backbone interact. energy: 0.407 local terms energy: -126.742379 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -27.697 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -318.717612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.717612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.761201 (E_RNA) where: Base-Base interactions energy: -199.559 where: short stacking energy: -97.314 Base-Backbone interact. energy: -0.057 local terms energy: -119.145190 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -21.022 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: 4 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -233.677748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.677748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.677748 (E_RNA) where: Base-Base interactions energy: -145.913 where: short stacking energy: -66.534 Base-Backbone interact. energy: -0.604 local terms energy: -87.161450 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -10.008 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: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -282.778986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.778986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.896342 (E_RNA) where: Base-Base interactions energy: -174.130 where: short stacking energy: -92.684 Base-Backbone interact. energy: -0.146 local terms energy: -108.620496 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -21.064 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -261.311992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.311992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.385452 (E_RNA) where: Base-Base interactions energy: -161.071 where: short stacking energy: -82.222 Base-Backbone interact. energy: -0.283 local terms energy: -100.031748 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -12.584 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: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -447.996319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.996319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.025806 (E_RNA) where: Base-Base interactions energy: -306.124 where: short stacking energy: -124.964 Base-Backbone interact. energy: -0.073 local terms energy: -141.828259 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -42.189 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -440.472240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.472240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.484982 (E_RNA) where: Base-Base interactions energy: -304.374 where: short stacking energy: -137.013 Base-Backbone interact. energy: -0.057 local terms energy: -136.054598 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -43.679 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: 489 Temperature: 1.000000 Total energy: -446.170170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.170170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.181037 (E_RNA) where: Base-Base interactions energy: -311.578 where: short stacking energy: -138.293 Base-Backbone interact. energy: -0.710 local terms energy: -133.892525 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -36.146 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: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -418.006874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.006874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.231581 (E_RNA) where: Base-Base interactions energy: -277.455 where: short stacking energy: -121.236 Base-Backbone interact. energy: -0.152 local terms energy: -140.624452 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -420.465223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.465223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.696484 (E_RNA) where: Base-Base interactions energy: -283.472 where: short stacking energy: -124.114 Base-Backbone interact. energy: -0.721 local terms energy: -136.503068 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -38.048 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: 489 Temperature: 1.150000 Total energy: -343.736117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.736117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.781412 (E_RNA) where: Base-Base interactions energy: -216.629 where: short stacking energy: -110.889 Base-Backbone interact. energy: -0.446 local terms energy: -126.706196 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -29.080 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: 10 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -296.976875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.976875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.101909 (E_RNA) where: Base-Base interactions energy: -184.536 where: short stacking energy: -81.866 Base-Backbone interact. energy: -0.250 local terms energy: -112.316542 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -20.957 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -265.410931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.410931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.437779 (E_RNA) where: Base-Base interactions energy: -157.743 where: short stacking energy: -90.914 Base-Backbone interact. energy: -1.232 local terms energy: -106.462371 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -16.259 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: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -250.865172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.865172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.888319 (E_RNA) where: Base-Base interactions energy: -157.780 where: short stacking energy: -75.011 Base-Backbone interact. energy: -0.155 local terms energy: -92.952572 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -14.475 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: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -247.119721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.119721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.226153 (E_RNA) where: Base-Base interactions energy: -146.231 where: short stacking energy: -65.523 Base-Backbone interact. energy: -0.167 local terms energy: -100.828559 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -14.070 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: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -462.806799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.806799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.851587 (E_RNA) where: Base-Base interactions energy: -310.736 where: short stacking energy: -137.274 Base-Backbone interact. energy: -0.076 local terms energy: -152.040405 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -38.089 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: 490 Temperature: 0.950000 Total energy: -440.975508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.975508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.975508 (E_RNA) where: Base-Base interactions energy: -307.049 where: short stacking energy: -147.812 Base-Backbone interact. energy: 0.990 local terms energy: -134.916545 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 0.000 (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: 490 Temperature: 1.000000 Total energy: -444.846444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.846444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.041598 (E_RNA) where: Base-Base interactions energy: -307.592 where: short stacking energy: -137.594 Base-Backbone interact. energy: -0.206 local terms energy: -137.244358 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -41.788 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -430.609020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.609020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.614634 (E_RNA) where: Base-Base interactions energy: -298.470 where: short stacking energy: -135.818 Base-Backbone interact. energy: -0.209 local terms energy: -131.935756 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -37.246 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: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -401.767409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.767409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.828364 (E_RNA) where: Base-Base interactions energy: -274.260 where: short stacking energy: -105.049 Base-Backbone interact. energy: -1.283 local terms energy: -126.284491 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -27.081 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: 490 Temperature: 1.150000 Total energy: -348.552950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.552950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.737374 (E_RNA) where: Base-Base interactions energy: -223.605 where: short stacking energy: -109.004 Base-Backbone interact. energy: -1.063 local terms energy: -124.069338 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -29.494 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -316.971044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.971044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.010244 (E_RNA) where: Base-Base interactions energy: -208.465 where: short stacking energy: -98.462 Base-Backbone interact. energy: -1.414 local terms energy: -107.132050 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -27.427 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: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -269.028214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.028214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.028214 (E_RNA) where: Base-Base interactions energy: -161.654 where: short stacking energy: -77.189 Base-Backbone interact. energy: -0.666 local terms energy: -106.707740 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -12.248 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: 9, replica: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -270.481931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.481931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.488911 (E_RNA) where: Base-Base interactions energy: -174.617 where: short stacking energy: -79.570 Base-Backbone interact. energy: -0.962 local terms energy: -94.909181 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -19.026 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: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -231.747327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.747327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.914776 (E_RNA) where: Base-Base interactions energy: -142.225 where: short stacking energy: -71.530 Base-Backbone interact. energy: 0.065 local terms energy: -89.754521 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -15.110 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: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -462.566346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.566346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.568807 (E_RNA) where: Base-Base interactions energy: -317.643 where: short stacking energy: -140.167 Base-Backbone interact. energy: -0.474 local terms energy: -144.451486 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -438.374441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.374441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.562228 (E_RNA) where: Base-Base interactions energy: -306.491 where: short stacking energy: -140.705 Base-Backbone interact. energy: -0.928 local terms energy: -131.143192 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -40.335 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -433.915470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.915470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.950443 (E_RNA) where: Base-Base interactions energy: -283.333 where: short stacking energy: -135.968 Base-Backbone interact. energy: -0.158 local terms energy: -150.460184 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -43.656 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: 491 Temperature: 1.050000 Total energy: -424.786294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.786294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.812930 (E_RNA) where: Base-Base interactions energy: -279.142 where: short stacking energy: -127.006 Base-Backbone interact. energy: -0.845 local terms energy: -144.825207 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -38.949 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: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -421.823004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.823004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.965372 (E_RNA) where: Base-Base interactions energy: -284.480 where: short stacking energy: -131.507 Base-Backbone interact. energy: -0.519 local terms energy: -136.966548 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -363.335882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.335882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.406206 (E_RNA) where: Base-Base interactions energy: -232.530 where: short stacking energy: -106.693 Base-Backbone interact. energy: -0.170 local terms energy: -130.706303 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -32.009 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: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -320.250049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.250049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.450883 (E_RNA) where: Base-Base interactions energy: -210.142 where: short stacking energy: -95.751 Base-Backbone interact. energy: -0.482 local terms energy: -109.826977 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -20.577 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: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -285.839457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.839457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.884899 (E_RNA) where: Base-Base interactions energy: -172.169 where: short stacking energy: -98.116 Base-Backbone interact. energy: -0.173 local terms energy: -113.542261 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -16.365 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: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -257.698348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.698348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.732936 (E_RNA) where: Base-Base interactions energy: -152.143 where: short stacking energy: -83.005 Base-Backbone interact. energy: -0.231 local terms energy: -105.358371 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -19.936 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: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -237.979003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.979003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.979003 (E_RNA) where: Base-Base interactions energy: -148.173 where: short stacking energy: -73.510 Base-Backbone interact. energy: -1.704 local terms energy: -88.101905 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -7.449 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -463.639313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.639313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.657393 (E_RNA) where: Base-Base interactions energy: -322.247 where: short stacking energy: -141.916 Base-Backbone interact. energy: -0.303 local terms energy: -141.107584 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -43.232 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: 492 Temperature: 0.950000 Total energy: -450.861221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.861221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.957840 (E_RNA) where: Base-Base interactions energy: -301.691 where: short stacking energy: -130.236 Base-Backbone interact. energy: -0.918 local terms energy: -148.348745 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -40.909 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: 492 Temperature: 1.000000 Total energy: -437.071971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.071971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.274272 (E_RNA) where: Base-Base interactions energy: -300.745 where: short stacking energy: -139.633 Base-Backbone interact. energy: -0.509 local terms energy: -136.021154 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -40.378 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -422.034966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.034966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.230254 (E_RNA) where: Base-Base interactions energy: -285.425 where: short stacking energy: -127.736 Base-Backbone interact. energy: -0.437 local terms energy: -136.368254 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -41.943 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: 492 Temperature: 1.100000 Total energy: -410.013723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.013723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.024479 (E_RNA) where: Base-Base interactions energy: -285.203 where: short stacking energy: -117.972 Base-Backbone interact. energy: -0.194 local terms energy: -124.627165 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -37.601 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: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -327.276271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.276271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.381820 (E_RNA) where: Base-Base interactions energy: -214.479 where: short stacking energy: -113.581 Base-Backbone interact. energy: -0.155 local terms energy: -112.748063 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -28.185 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -285.021922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.021922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.084024 (E_RNA) where: Base-Base interactions energy: -185.483 where: short stacking energy: -91.231 Base-Backbone interact. energy: -0.991 local terms energy: -98.609921 where: bonds (distance) C4'-P energy: -10.799 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -21.607 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: 8, replica: 7 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -319.108194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.108194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.136536 (E_RNA) where: Base-Base interactions energy: -212.760 where: short stacking energy: -94.792 Base-Backbone interact. energy: -0.366 local terms energy: -106.010406 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -24.765 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: 4 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -242.301270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.301270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.301270 (E_RNA) where: Base-Base interactions energy: -158.619 where: short stacking energy: -78.602 Base-Backbone interact. energy: 0.201 local terms energy: -83.883881 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -12.731 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -8.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -255.080393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.080393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.159629 (E_RNA) where: Base-Base interactions energy: -157.319 where: short stacking energy: -75.180 Base-Backbone interact. energy: -0.511 local terms energy: -97.330447 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -13.137 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: 493 Temperature: 0.900000 Total energy: -463.110996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.110996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.110996 (E_RNA) where: Base-Base interactions energy: -319.934 where: short stacking energy: -148.303 Base-Backbone interact. energy: -0.037 local terms energy: -143.140787 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -40.200 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: 2, replica: 3 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -452.520100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.520100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.617029 (E_RNA) where: Base-Base interactions energy: -308.529 where: short stacking energy: -139.645 Base-Backbone interact. energy: -0.043 local terms energy: -144.045406 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -38.590 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: 493 Temperature: 1.000000 Total energy: -435.578906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.578906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.617749 (E_RNA) where: Base-Base interactions energy: -287.421 where: short stacking energy: -124.459 Base-Backbone interact. energy: -0.172 local terms energy: -148.024494 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -36.973 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: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -432.350167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.350167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.367000 (E_RNA) where: Base-Base interactions energy: -294.007 where: short stacking energy: -136.245 Base-Backbone interact. energy: -1.413 local terms energy: -136.947527 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -42.393 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -416.470409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.470409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.543448 (E_RNA) where: Base-Base interactions energy: -279.526 where: short stacking energy: -130.069 Base-Backbone interact. energy: -0.061 local terms energy: -136.955657 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -38.245 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: 493 Temperature: 1.150000 Total energy: -362.401846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.401846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.460244 (E_RNA) where: Base-Base interactions energy: -232.058 where: short stacking energy: -119.366 Base-Backbone interact. energy: -0.273 local terms energy: -130.129647 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -30.848 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -301.850797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.850797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.916741 (E_RNA) where: Base-Base interactions energy: -196.649 where: short stacking energy: -95.266 Base-Backbone interact. energy: -0.844 local terms energy: -104.423148 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -20.919 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: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -327.791600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.791600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.791600 (E_RNA) where: Base-Base interactions energy: -220.787 where: short stacking energy: -104.865 Base-Backbone interact. energy: -0.569 local terms energy: -106.436095 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -21.672 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -245.434156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.434156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.575517 (E_RNA) where: Base-Base interactions energy: -153.834 where: short stacking energy: -70.442 Base-Backbone interact. energy: -0.695 local terms energy: -91.046416 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -9.780 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: 10, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -260.045318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.045318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.062628 (E_RNA) where: Base-Base interactions energy: -154.360 where: short stacking energy: -83.347 Base-Backbone interact. energy: -0.483 local terms energy: -105.219068 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -17.650 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: 3 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -472.553813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.553813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.584908 (E_RNA) where: Base-Base interactions energy: -324.603 where: short stacking energy: -145.248 Base-Backbone interact. energy: -0.717 local terms energy: -147.265033 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -40.418 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: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -454.582954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.582954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.587559 (E_RNA) where: Base-Base interactions energy: -310.776 where: short stacking energy: -139.312 Base-Backbone interact. energy: -0.130 local terms energy: -143.680627 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -437.058366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.058366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.086421 (E_RNA) where: Base-Base interactions energy: -301.478 where: short stacking energy: -133.433 Base-Backbone interact. energy: -0.169 local terms energy: -135.439433 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -431.493762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.493762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.690137 (E_RNA) where: Base-Base interactions energy: -294.071 where: short stacking energy: -134.930 Base-Backbone interact. energy: 0.220 local terms energy: -139.839045 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -417.769739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.769739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.958294 (E_RNA) where: Base-Base interactions energy: -282.969 where: short stacking energy: -134.281 Base-Backbone interact. energy: -0.131 local terms energy: -134.858311 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -36.642 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: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -363.881363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.881363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.932112 (E_RNA) where: Base-Base interactions energy: -230.236 where: short stacking energy: -115.928 Base-Backbone interact. energy: -0.785 local terms energy: -132.911396 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -34.426 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -312.886612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.886612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.886612 (E_RNA) where: Base-Base interactions energy: -201.021 where: short stacking energy: -100.798 Base-Backbone interact. energy: -1.851 local terms energy: -110.014848 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -26.470 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: 8, replica: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -275.471356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.471356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.543572 (E_RNA) where: Base-Base interactions energy: -168.417 where: short stacking energy: -89.001 Base-Backbone interact. energy: 0.281 local terms energy: -107.407470 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -13.606 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: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -315.629276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.629276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.663279 (E_RNA) where: Base-Base interactions energy: -210.465 where: short stacking energy: -97.947 Base-Backbone interact. energy: 1.292 local terms energy: -106.490181 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -20.457 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: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -235.758255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.758255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.770759 (E_RNA) where: Base-Base interactions energy: -155.386 where: short stacking energy: -63.049 Base-Backbone interact. energy: -1.446 local terms energy: -78.939454 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -5.434 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: 3 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -455.216333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.216333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.246605 (E_RNA) where: Base-Base interactions energy: -307.124 where: short stacking energy: -139.674 Base-Backbone interact. energy: -1.019 local terms energy: -147.104031 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -39.461 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: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -453.385560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.385560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.615905 (E_RNA) where: Base-Base interactions energy: -323.497 where: short stacking energy: -144.823 Base-Backbone interact. energy: -0.010 local terms energy: -130.109123 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -38.871 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: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -428.688451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.688451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.738771 (E_RNA) where: Base-Base interactions energy: -290.911 where: short stacking energy: -139.760 Base-Backbone interact. energy: -0.542 local terms energy: -137.285781 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -36.685 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: 495 Temperature: 1.050000 Total energy: -429.593763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.593763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.711119 (E_RNA) where: Base-Base interactions energy: -295.525 where: short stacking energy: -135.968 Base-Backbone interact. energy: 1.970 local terms energy: -136.156248 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -39.839 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: 8 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -420.969145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.969145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.130084 (E_RNA) where: Base-Base interactions energy: -288.189 where: short stacking energy: -129.254 Base-Backbone interact. energy: -0.002 local terms energy: -134.939698 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 2.161 (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: 495 Temperature: 1.150000 Total energy: -331.120029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.120029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.120029 (E_RNA) where: Base-Base interactions energy: -204.990 where: short stacking energy: -96.466 Base-Backbone interact. energy: -0.193 local terms energy: -125.936883 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -26.463 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: 7, replica: 7 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -308.032152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.032152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.080327 (E_RNA) where: Base-Base interactions energy: -195.190 where: short stacking energy: -96.134 Base-Backbone interact. energy: -0.350 local terms energy: -112.540630 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -23.008 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: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -293.764849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.764849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.765189 (E_RNA) where: Base-Base interactions energy: -185.805 where: short stacking energy: -92.625 Base-Backbone interact. energy: -0.460 local terms energy: -107.500413 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -21.039 Dist. restrs. and SS energy: 0.000 (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: 495 Temperature: 1.300000 Total energy: -243.079227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.079227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.094582 (E_RNA) where: Base-Base interactions energy: -144.736 where: short stacking energy: -69.396 Base-Backbone interact. energy: -1.059 local terms energy: -97.299526 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -10.768 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: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -227.166488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.166488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.169668 (E_RNA) where: Base-Base interactions energy: -146.564 where: short stacking energy: -72.390 Base-Backbone interact. energy: -0.091 local terms energy: -80.514334 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -13.848 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: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -466.038492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.038492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.092100 (E_RNA) where: Base-Base interactions energy: -309.176 where: short stacking energy: -146.610 Base-Backbone interact. energy: -0.504 local terms energy: -156.411953 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -449.657474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.657474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.858406 (E_RNA) where: Base-Base interactions energy: -316.737 where: short stacking energy: -143.701 Base-Backbone interact. energy: -0.469 local terms energy: -132.652463 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -37.541 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: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -410.753761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.753761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.898813 (E_RNA) where: Base-Base interactions energy: -285.159 where: short stacking energy: -121.141 Base-Backbone interact. energy: -0.774 local terms energy: -124.966571 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -32.323 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -420.978180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.978180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.990967 (E_RNA) where: Base-Base interactions energy: -292.223 where: short stacking energy: -137.625 Base-Backbone interact. energy: -0.184 local terms energy: -128.582993 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -33.662 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: 496 Temperature: 1.100000 Total energy: -427.118841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.118841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.904894 (E_RNA) where: Base-Base interactions energy: -293.402 where: short stacking energy: -123.787 Base-Backbone interact. energy: -0.334 local terms energy: -135.168576 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -35.717 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -353.788689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.788689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.894763 (E_RNA) where: Base-Base interactions energy: -233.420 where: short stacking energy: -119.285 Base-Backbone interact. energy: 2.174 local terms energy: -122.648726 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -27.637 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -301.719436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.719436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.739973 (E_RNA) where: Base-Base interactions energy: -203.340 where: short stacking energy: -88.788 Base-Backbone interact. energy: -1.256 local terms energy: -97.144004 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -20.258 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: 496 Temperature: 1.250000 Total energy: -327.462368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.462368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.462368 (E_RNA) where: Base-Base interactions energy: -223.527 where: short stacking energy: -105.072 Base-Backbone interact. energy: -0.416 local terms energy: -103.519147 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -18.931 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -235.670879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.670879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.788536 (E_RNA) where: Base-Base interactions energy: -152.802 where: short stacking energy: -81.965 Base-Backbone interact. energy: 0.030 local terms energy: -83.016080 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -12.152 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: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -241.823292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.823292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.852142 (E_RNA) where: Base-Base interactions energy: -159.601 where: short stacking energy: -73.653 Base-Backbone interact. energy: 0.056 local terms energy: -82.307135 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -6.432 tors. eta vs tors. theta energy: -10.721 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: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -465.309453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.309453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.334154 (E_RNA) where: Base-Base interactions energy: -315.726 where: short stacking energy: -136.642 Base-Backbone interact. energy: -0.390 local terms energy: -149.217894 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -39.099 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: 497 Temperature: 0.950000 Total energy: -449.752759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.752759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.766499 (E_RNA) where: Base-Base interactions energy: -308.370 where: short stacking energy: -143.570 Base-Backbone interact. energy: -0.010 local terms energy: -141.386462 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -41.005 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: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -425.882778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.882778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.882778 (E_RNA) where: Base-Base interactions energy: -292.325 where: short stacking energy: -124.367 Base-Backbone interact. energy: -1.111 local terms energy: -132.447652 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -30.077 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: 4, replica: 8 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -440.950271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.950271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.367692 (E_RNA) where: Base-Base interactions energy: -297.595 where: short stacking energy: -138.713 Base-Backbone interact. energy: -0.662 local terms energy: -144.110042 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -418.709300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.709300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.709300 (E_RNA) where: Base-Base interactions energy: -294.977 where: short stacking energy: -132.249 Base-Backbone interact. energy: -1.425 local terms energy: -122.307826 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -41.956 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: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -344.366933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.366933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.688069 (E_RNA) where: Base-Base interactions energy: -229.806 where: short stacking energy: -121.891 Base-Backbone interact. energy: -0.657 local terms energy: -114.225161 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -32.464 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: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -279.802560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.802560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.837933 (E_RNA) where: Base-Base interactions energy: -185.972 where: short stacking energy: -94.032 Base-Backbone interact. energy: -0.391 local terms energy: -93.475136 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -19.262 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: 497 Temperature: 1.250000 Total energy: -316.934113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.934113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.285452 (E_RNA) where: Base-Base interactions energy: -210.097 where: short stacking energy: -104.262 Base-Backbone interact. energy: -0.144 local terms energy: -107.044976 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -28.230 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -264.340287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.340287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.483531 (E_RNA) where: Base-Base interactions energy: -168.743 where: short stacking energy: -77.452 Base-Backbone interact. energy: -0.597 local terms energy: -95.143203 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -11.741 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -17.974 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: 497 Temperature: 1.350000 Total energy: -244.821609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.821609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.996360 (E_RNA) where: Base-Base interactions energy: -145.702 where: short stacking energy: -69.309 Base-Backbone interact. energy: -0.176 local terms energy: -99.118629 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -13.172 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: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -466.163087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.163087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.368396 (E_RNA) where: Base-Base interactions energy: -322.286 where: short stacking energy: -145.694 Base-Backbone interact. energy: -0.127 local terms energy: -143.955687 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -40.530 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: 498 Temperature: 0.950000 Total energy: -448.895472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.895472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.071560 (E_RNA) where: Base-Base interactions energy: -304.815 where: short stacking energy: -141.284 Base-Backbone interact. energy: -0.262 local terms energy: -143.994706 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -40.391 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: 8 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -445.684433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.684433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.807270 (E_RNA) where: Base-Base interactions energy: -307.376 where: short stacking energy: -136.912 Base-Backbone interact. energy: -0.214 local terms energy: -138.217017 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -42.181 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -422.488098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.488098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.724588 (E_RNA) where: Base-Base interactions energy: -285.054 where: short stacking energy: -138.510 Base-Backbone interact. energy: -0.291 local terms energy: -137.379170 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -411.139295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.139295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.139295 (E_RNA) where: Base-Base interactions energy: -281.850 where: short stacking energy: -127.348 Base-Backbone interact. energy: -0.016 local terms energy: -129.272576 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: 0.000 (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: 498 Temperature: 1.150000 Total energy: -380.350221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.350221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.509447 (E_RNA) where: Base-Base interactions energy: -257.856 where: short stacking energy: -115.329 Base-Backbone interact. energy: -1.083 local terms energy: -121.570506 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -299.902030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.902030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.913206 (E_RNA) where: Base-Base interactions energy: -196.221 where: short stacking energy: -82.237 Base-Backbone interact. energy: 1.008 local terms energy: -104.700578 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -6.899 tors. eta vs tors. theta energy: -20.958 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -240.627710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.627710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.887896 (E_RNA) where: Base-Base interactions energy: -132.077 where: short stacking energy: -72.512 Base-Backbone interact. energy: -0.139 local terms energy: -108.672365 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -11.060 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: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -238.243075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.243075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.470282 (E_RNA) where: Base-Base interactions energy: -144.080 where: short stacking energy: -69.410 Base-Backbone interact. energy: 0.257 local terms energy: -94.647402 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -14.305 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -245.810576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.810576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.056347 (E_RNA) where: Base-Base interactions energy: -152.622 where: short stacking energy: -71.798 Base-Backbone interact. energy: -0.022 local terms energy: -93.412325 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -16.502 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: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -452.903689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.903689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.924430 (E_RNA) where: Base-Base interactions energy: -317.460 where: short stacking energy: -146.569 Base-Backbone interact. energy: 0.319 local terms energy: -135.783561 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -38.650 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: 499 Temperature: 0.950000 Total energy: -450.528533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.528533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.597549 (E_RNA) where: Base-Base interactions energy: -305.501 where: short stacking energy: -138.688 Base-Backbone interact. energy: -0.157 local terms energy: -144.939645 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -42.470 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: 499 Temperature: 1.000000 Total energy: -448.931139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.931139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.274924 (E_RNA) where: Base-Base interactions energy: -314.848 where: short stacking energy: -141.176 Base-Backbone interact. energy: -0.259 local terms energy: -134.168608 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -417.833635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.833635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.913548 (E_RNA) where: Base-Base interactions energy: -278.271 where: short stacking energy: -124.003 Base-Backbone interact. energy: -0.003 local terms energy: -139.639904 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -38.323 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -386.456867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.456867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.569126 (E_RNA) where: Base-Base interactions energy: -255.380 where: short stacking energy: -113.068 Base-Backbone interact. energy: -1.421 local terms energy: -129.768136 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -312.178603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.178603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.224181 (E_RNA) where: Base-Base interactions energy: -203.591 where: short stacking energy: -87.402 Base-Backbone interact. energy: -0.497 local terms energy: -108.136002 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -16.006 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: 499 Temperature: 1.200000 Total energy: -365.335198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.335198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.476733 (E_RNA) where: Base-Base interactions energy: -236.430 where: short stacking energy: -109.422 Base-Backbone interact. energy: -0.361 local terms energy: -128.685366 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -32.046 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -257.493817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.493817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.580231 (E_RNA) where: Base-Base interactions energy: -165.642 where: short stacking energy: -68.469 Base-Backbone interact. energy: -1.382 local terms energy: -90.556306 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -16.009 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -261.385471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.385471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.607710 (E_RNA) where: Base-Base interactions energy: -156.474 where: short stacking energy: -86.051 Base-Backbone interact. energy: -0.870 local terms energy: -104.264184 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -15.387 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: 10, replica: 2 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -268.952077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.952077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.154133 (E_RNA) where: Base-Base interactions energy: -178.898 where: short stacking energy: -78.737 Base-Backbone interact. energy: 0.322 local terms energy: -90.578168 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -21.792 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: 500 Temperature: 0.900000 Total energy: -458.195876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.195876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.271419 (E_RNA) where: Base-Base interactions energy: -319.220 where: short stacking energy: -132.230 Base-Backbone interact. energy: -0.005 local terms energy: -139.046617 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -449.673145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.673145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.673145 (E_RNA) where: Base-Base interactions energy: -309.565 where: short stacking energy: -139.757 Base-Backbone interact. energy: -0.650 local terms energy: -139.457453 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -42.444 Dist. restrs. and SS energy: 0.000 (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: 500 Temperature: 1.000000 Total energy: -444.920875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.920875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.940009 (E_RNA) where: Base-Base interactions energy: -311.109 where: short stacking energy: -139.967 Base-Backbone interact. energy: -2.865 local terms energy: -130.966560 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -41.476 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: 4, replica: 5 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -426.974406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.974406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.974406 (E_RNA) where: Base-Base interactions energy: -289.717 where: short stacking energy: -121.856 Base-Backbone interact. energy: -0.103 local terms energy: -137.154390 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -431.296080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.296080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.303412 (E_RNA) where: Base-Base interactions energy: -297.359 where: short stacking energy: -136.561 Base-Backbone interact. energy: -0.306 local terms energy: -133.638582 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -318.879994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.879994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.986970 (E_RNA) where: Base-Base interactions energy: -213.430 where: short stacking energy: -92.695 Base-Backbone interact. energy: -1.252 local terms energy: -104.305547 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -15.560 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: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -386.917108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.917108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.917108 (E_RNA) where: Base-Base interactions energy: -270.854 where: short stacking energy: -118.778 Base-Backbone interact. energy: -0.412 local terms energy: -115.651077 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -27.901 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -258.094728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.094728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.170590 (E_RNA) where: Base-Base interactions energy: -152.285 where: short stacking energy: -71.034 Base-Backbone interact. energy: -0.839 local terms energy: -105.046895 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -18.225 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: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -277.079865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.079865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.114689 (E_RNA) where: Base-Base interactions energy: -181.260 where: short stacking energy: -79.147 Base-Backbone interact. energy: -0.053 local terms energy: -95.802174 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -12.905 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: 7 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -244.209625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.209625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.420312 (E_RNA) where: Base-Base interactions energy: -141.340 where: short stacking energy: -64.291 Base-Backbone interact. energy: -0.191 local terms energy: -102.889231 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -13.614 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -458.522608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.522608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.722674 (E_RNA) where: Base-Base interactions energy: -315.311 where: short stacking energy: -141.539 Base-Backbone interact. energy: -1.567 local terms energy: -141.845171 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -447.530594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.530594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.560631 (E_RNA) where: Base-Base interactions energy: -304.913 where: short stacking energy: -134.721 Base-Backbone interact. energy: -0.602 local terms energy: -142.045877 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -442.265169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.265169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.478510 (E_RNA) where: Base-Base interactions energy: -302.544 where: short stacking energy: -135.506 Base-Backbone interact. energy: -0.066 local terms energy: -139.868525 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -37.965 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: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -424.280581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.280581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.298666 (E_RNA) where: Base-Base interactions energy: -289.771 where: short stacking energy: -127.008 Base-Backbone interact. energy: -0.748 local terms energy: -133.779137 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -37.941 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: 5 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -421.178618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.178618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.189025 (E_RNA) where: Base-Base interactions energy: -296.419 where: short stacking energy: -136.177 Base-Backbone interact. energy: -0.304 local terms energy: -124.465592 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -37.125 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: 6 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -397.446156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.446156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.489236 (E_RNA) where: Base-Base interactions energy: -276.783 where: short stacking energy: -137.196 Base-Backbone interact. energy: -1.769 local terms energy: -118.938035 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -29.672 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -316.356387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.356387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.356387 (E_RNA) where: Base-Base interactions energy: -209.962 where: short stacking energy: -90.688 Base-Backbone interact. energy: -0.833 local terms energy: -105.561184 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -19.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -329.316701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.316701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.431328 (E_RNA) where: Base-Base interactions energy: -218.782 where: short stacking energy: -99.890 Base-Backbone interact. energy: -0.098 local terms energy: -110.551013 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -18.400 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -233.440811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.440811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.461476 (E_RNA) where: Base-Base interactions energy: -138.569 where: short stacking energy: -75.644 Base-Backbone interact. energy: 0.063 local terms energy: -94.955364 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -13.438 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -274.319642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.319642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.389986 (E_RNA) where: Base-Base interactions energy: -171.204 where: short stacking energy: -100.616 Base-Backbone interact. energy: -0.214 local terms energy: -102.971659 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -22.711 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) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 27587072 moves confirmed later: 32005524 all moves confirmed: 59592596 percent of confirmed moves: 7.449075 current total energy: -440.181429 recalc. total energy: -440.181429 replica 3 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 25106371 moves confirmed later: 28680098 all moves confirmed: 53786469 percent of confirmed moves: 6.723309 current total energy: -410.247780 recalc. total energy: -410.247780 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 24951140 moves confirmed later: 28464659 all moves confirmed: 53415799 percent of confirmed moves: 6.676975 current total energy: -378.013764 recalc. total energy: -378.013764 replica 9 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 30786011 moves confirmed later: 36192343 all moves confirmed: 66978354 percent of confirmed moves: 8.372294 current total energy: -403.232496 recalc. total energy: -403.232496 replica 5 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 20074333 moves confirmed later: 22166149 all moves confirmed: 42240482 percent of confirmed moves: 5.280060 current total energy: -368.594516 recalc. total energy: -368.594516 replica 6 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 32993834 moves confirmed later: 39080395 all moves confirmed: 72074229 percent of confirmed moves: 9.009279 current total energy: -314.899491 recalc. total energy: -314.899491 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 25573668 moves confirmed later: 29312292 all moves confirmed: 54885960 percent of confirmed moves: 6.860745 current total energy: -249.560257 recalc. total energy: -249.560257 replica 10 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 23809467 moves confirmed later: 27039513 all moves confirmed: 50848980 percent of confirmed moves: 6.356122 current total energy: -211.029093 recalc. total energy: -211.029093 replica 7 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 26815297 moves confirmed later: 30941916 all moves confirmed: 57757213 percent of confirmed moves: 7.219652 current total energy: -199.127025 recalc. total energy: -199.127025 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 22666345 moves confirmed later: 25491587 all moves confirmed: 48157932 percent of confirmed moves: 6.019742 current total energy: -178.134336 recalc. total energy: -178.134336 out arg RESULTS//1/test-0943c175_01 Time of doing 8000000 iterations: 5325.703 seconds